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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:34:39 UTC

Update Date

2021-09-26 23:18:00 UTC

HMDB ID

HMDB0260069

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one

Description

(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone. Based on a literature review very few articles have been published on (1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). (1r,2s,5s,6r,9s,10s)-3,6,17,20-tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309122101342D          

 32 36  0  0  0  0            999 V2000
    4.3731    1.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5564    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6787    1.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4988    2.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4660    1.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0733    1.9501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084    1.8887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5223    1.5787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  6 16  1  0  0  0  0
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  5 28  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
 23 31  1  0  0  0  0
  4 32  1  0  0  0  0
M  END

HMDB0260069
     RDKit          3D
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylp...
 62 66  0  0  0  0  0  0  0  0999 V2000
    2.5128    1.6834    1.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031    0.7359    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174    1.5871   -1.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1107    1.4345   -2.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1339    0.3938   -2.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9753    0.2936   -2.9329 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0442   -0.4931   -0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9584   -1.5318   -0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9434   -1.7575   -1.6702 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9039   -2.4238    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9333   -2.2177    1.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104   -1.2134    1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537   -1.0795    2.2137 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0836   -0.3341    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462    2.6764   -1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    1.9381   -1.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0877    0.5427   -1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596    0.3905    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261    1.1813    1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4311    1.3804    2.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4172    0.4000    1.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393   -0.3599    0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6933   -1.8534    0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687   -0.0237   -0.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369    0.7249   -1.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    1.0333   -0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4459   -0.1373    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    0.2727    1.5251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1717   -1.3083   -0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9219   -1.8438   -1.2945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2707   -1.8661    0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8444   -2.9579   -0.0345 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9088    2.5812    1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8856   -2.9052    2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1741   -0.2705    2.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311   -2.4056    0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8413   -2.9202   -0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
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 14  2  1  0
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 18  2  1  0
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 14  7  1  0
  1 33  1  0
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 31 60  1  0
 31 61  1  0
 32 62  1  0
M  END


  Mrv1652309122101342D          

 32 36  0  0  0  0            999 V2000
    4.3731    1.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5564    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6787    1.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4988    2.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4660    1.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0733    1.9501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084    1.8887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5223    1.5787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10 15  1  0  0  0  0
  6 16  1  0  0  0  0
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 18 19  2  0  0  0  0
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 22 27  1  0  0  0  0
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  5 28  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
 23 31  1  0  0  0  0
  4 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260069

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CC(O)C3C(CCC4=CC(=O)C5=C(O)C=CC(O)=C5C34C)C1CCC2(O)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C25H30O7/c1-23-10-18(30)21-13(14(23)7-8-25(23,32)19(31)11-26)4-3-12-9-17(29)20-15(27)5-6-16(28)22(20)24(12,21)2/h5-6,9,13-14,18,21,26-28,30,32H,3-4,7-8,10-11H2,1-2H3

> <INCHI_KEY>
VXFRBWDFTKEHKZ-UHFFFAOYSA-N

> <FORMULA>
C25H30O7

> <MOLECULAR_WEIGHT>
442.508

> <EXACT_MASS>
442.199153306

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
46.36069598792443

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,6,17,20-tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{16,21}]henicosa-13,16,18,20-tetraen-15-one

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.1109661949999996

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.689669658156884

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.873714349223965

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8518783100247536

> <JCHEM_POLAR_SURFACE_AREA>
135.29

> <JCHEM_REFRACTIVITY>
117.44109999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6,17,20-tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{16,21}]henicosa-13,16,18,20-tetraen-15-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260069
     RDKit          3D
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylp...
 62 66  0  0  0  0  0  0  0  0999 V2000
    2.5128    1.6834    1.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031    0.7359    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174    1.5871   -1.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1107    1.4345   -2.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1339    0.3938   -2.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9753    0.2936   -2.9329 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0442   -0.4931   -0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9584   -1.5318   -0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9434   -1.7575   -1.6702 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9039   -2.4238    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9333   -2.2177    1.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104   -1.2134    1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537   -1.0795    2.2137 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0836   -0.3341    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462    2.6764   -1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    1.9381   -1.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0877    0.5427   -1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596    0.3905    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261    1.1813    1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4311    1.3804    2.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4172    0.4000    1.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393   -0.3599    0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6933   -1.8534    0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687   -0.0237   -0.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369    0.7249   -1.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    1.0333   -0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4459   -0.1373    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    0.2727    1.5251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1717   -1.3083   -0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9219   -1.8438   -1.2945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2707   -1.8661    0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8444   -2.9579   -0.0345 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6901    1.1341    2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088    2.5812    1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405    2.1152    0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1201    2.1367   -2.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1566   -1.2900   -2.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6403   -3.2307    0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8856   -2.9052    2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0534   -1.7254    2.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647    3.2479   -2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1259    3.3135   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3159    1.9108   -2.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275    2.5596   -1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5221   -0.0462   -1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5664   -0.6512    0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276    2.1360    0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1201    2.2469    2.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1638    1.1151    1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1741   -0.2705    2.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311   -2.4056    0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1341   -1.9691    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360   -2.2911   -0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259   -1.0264   -1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0866    0.1017   -2.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2600    1.6221   -2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6286    1.0369   -1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4685    1.9786   -0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197   -0.4533    2.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8852   -2.2293    1.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0244   -1.0890    0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8413   -2.9202   -0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 14  2  1  0
 24 17  1  0
 18  2  1  0
 27 22  1  0
 14  7  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 13 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 26 58  1  0
 28 59  1  0
 31 60  1  0
 31 61  1  0
 32 62  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       8.163   3.072   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.467  -0.476   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.372   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.467   2.016   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.600   3.058   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.264   4.561   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      12.070   2.598   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.203   3.640   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       9.162   3.526   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.708   2.947   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   10                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   32                                                  
CONECT    5    4    6   28                                                  
CONECT    6    5    7   16                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    2   11   15                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13                                                            
CONECT   15   10                                                            
CONECT   16    6   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   22   28                                                  
CONECT   28   27    5   18   29                                             
CONECT   29   28                                                            
CONECT   30   26                                                            
CONECT   31   23                                                            
CONECT   32    4                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

COMPND    HMDB0260069
HETATM    1  C1  UNL     1       2.513   1.683   1.224  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.103   0.736   0.070  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.217   1.587  -1.124  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.111   1.435  -2.038  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.134   0.394  -2.033  1.00  0.00           C  
HETATM    6  O1  UNL     1       4.975   0.294  -2.933  1.00  0.00           O  
HETATM    7  C6  UNL     1       4.044  -0.493  -0.863  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.958  -1.532  -0.750  1.00  0.00           C  
HETATM    9  O2  UNL     1       5.943  -1.757  -1.670  1.00  0.00           O  
HETATM   10  C8  UNL     1       4.904  -2.424   0.355  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.933  -2.218   1.281  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.010  -1.213   1.220  1.00  0.00           C  
HETATM   13  O3  UNL     1       2.054  -1.080   2.214  1.00  0.00           O  
HETATM   14  C11 UNL     1       3.084  -0.334   0.107  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.146   2.676  -1.265  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.123   1.938  -1.569  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.088   0.543  -1.052  1.00  0.00           C  
HETATM   18  C15 UNL     1       0.660   0.391   0.287  1.00  0.00           C  
HETATM   19  C16 UNL     1      -0.126   1.181   1.278  1.00  0.00           C  
HETATM   20  O4  UNL     1       0.431   1.380   2.515  1.00  0.00           O  
HETATM   21  C17 UNL     1      -1.417   0.400   1.542  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.939  -0.360   0.398  1.00  0.00           C  
HETATM   23  C19 UNL     1      -1.693  -1.853   0.689  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.469  -0.024  -0.972  1.00  0.00           C  
HETATM   25  C21 UNL     1      -2.537   0.725  -1.693  1.00  0.00           C  
HETATM   26  C22 UNL     1      -3.615   1.033  -0.661  1.00  0.00           C  
HETATM   27  C23 UNL     1      -3.446  -0.137   0.291  1.00  0.00           C  
HETATM   28  O5  UNL     1      -3.904   0.273   1.525  1.00  0.00           O  
HETATM   29  C24 UNL     1      -4.172  -1.308  -0.231  1.00  0.00           C  
HETATM   30  O6  UNL     1      -3.922  -1.844  -1.294  1.00  0.00           O  
HETATM   31  C25 UNL     1      -5.271  -1.866   0.589  1.00  0.00           C  
HETATM   32  O7  UNL     1      -5.844  -2.958  -0.035  1.00  0.00           O  
HETATM   33  H1  UNL     1       2.690   1.134   2.161  1.00  0.00           H  
HETATM   34  H2  UNL     1       1.909   2.581   1.282  1.00  0.00           H  
HETATM   35  H3  UNL     1       3.540   2.115   0.980  1.00  0.00           H  
HETATM   36  H4  UNL     1       3.120   2.137  -2.903  1.00  0.00           H  
HETATM   37  H5  UNL     1       6.157  -1.290  -2.469  1.00  0.00           H  
HETATM   38  H6  UNL     1       5.640  -3.231   0.411  1.00  0.00           H  
HETATM   39  H7  UNL     1       3.886  -2.905   2.139  1.00  0.00           H  
HETATM   40  H8  UNL     1       2.053  -1.725   2.967  1.00  0.00           H  
HETATM   41  H9  UNL     1       1.465   3.248  -2.190  1.00  0.00           H  
HETATM   42  H10 UNL     1       1.126   3.314  -0.388  1.00  0.00           H  
HETATM   43  H11 UNL     1      -0.316   1.911  -2.677  1.00  0.00           H  
HETATM   44  H12 UNL     1      -0.927   2.560  -1.071  1.00  0.00           H  
HETATM   45  H13 UNL     1       0.522  -0.046  -1.768  1.00  0.00           H  
HETATM   46  H14 UNL     1       0.566  -0.651   0.581  1.00  0.00           H  
HETATM   47  H15 UNL     1      -0.528   2.136   0.843  1.00  0.00           H  
HETATM   48  H16 UNL     1       0.120   2.247   2.863  1.00  0.00           H  
HETATM   49  H17 UNL     1      -2.164   1.115   1.961  1.00  0.00           H  
HETATM   50  H18 UNL     1      -1.174  -0.271   2.423  1.00  0.00           H  
HETATM   51  H19 UNL     1      -2.631  -2.406   0.798  1.00  0.00           H  
HETATM   52  H20 UNL     1      -1.134  -1.969   1.637  1.00  0.00           H  
HETATM   53  H21 UNL     1      -1.036  -2.291  -0.112  1.00  0.00           H  
HETATM   54  H22 UNL     1      -1.426  -1.026  -1.515  1.00  0.00           H  
HETATM   55  H23 UNL     1      -3.087   0.102  -2.467  1.00  0.00           H  
HETATM   56  H24 UNL     1      -2.260   1.622  -2.227  1.00  0.00           H  
HETATM   57  H25 UNL     1      -4.629   1.037  -1.110  1.00  0.00           H  
HETATM   58  H26 UNL     1      -3.469   1.979  -0.146  1.00  0.00           H  
HETATM   59  H27 UNL     1      -3.920  -0.453   2.189  1.00  0.00           H  
HETATM   60  H28 UNL     1      -4.885  -2.229   1.583  1.00  0.00           H  
HETATM   61  H29 UNL     1      -6.024  -1.089   0.861  1.00  0.00           H  
HETATM   62  H30 UNL     1      -6.841  -2.920  -0.038  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   14   18
CONECT    3    4    4   15
CONECT    4    5   36
CONECT    5    6    6    7
CONECT    7    8    8   14
CONECT    8    9   10
CONECT    9   37
CONECT   10   11   11   38
CONECT   11   12   39
CONECT   12   13   14   14
CONECT   13   40
CONECT   15   16   41   42
CONECT   16   17   43   44
CONECT   17   18   24   45
CONECT   18   19   46
CONECT   19   20   21   47
CONECT   20   48
CONECT   21   22   49   50
CONECT   22   23   24   27
CONECT   23   51   52   53
CONECT   24   25   54
CONECT   25   26   55   56
CONECT   26   27   57   58
CONECT   27   28   29
CONECT   28   59
CONECT   29   30   30   31
CONECT   31   32   60   61
CONECT   32   62
END

HMDB0260069
     RDKit          3D
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylp...
 62 66  0  0  0  0  0  0  0  0999 V2000
    2.5128    1.6834    1.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031    0.7359    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174    1.5871   -1.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1107    1.4345   -2.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1339    0.3938   -2.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9753    0.2936   -2.9329 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0442   -0.4931   -0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9584   -1.5318   -0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9434   -1.7575   -1.6702 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9039   -2.4238    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9333   -2.2177    1.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104   -1.2134    1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537   -1.0795    2.2137 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0836   -0.3341    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462    2.6764   -1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    1.9381   -1.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0877    0.5427   -1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596    0.3905    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261    1.1813    1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4311    1.3804    2.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4172    0.4000    1.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393   -0.3599    0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6933   -1.8534    0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687   -0.0237   -0.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369    0.7249   -1.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    1.0333   -0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4459   -0.1373    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    0.2727    1.5251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1717   -1.3083   -0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9219   -1.8438   -1.2945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2707   -1.8661    0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8444   -2.9579   -0.0345 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6901    1.1341    2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088    2.5812    1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405    2.1152    0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1201    2.1367   -2.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1566   -1.2900   -2.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6403   -3.2307    0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8856   -2.9052    2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0534   -1.7254    2.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647    3.2479   -2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1259    3.3135   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3159    1.9108   -2.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275    2.5596   -1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5221   -0.0462   -1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5664   -0.6512    0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276    2.1360    0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1201    2.2469    2.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1638    1.1151    1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1741   -0.2705    2.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311   -2.4056    0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1341   -1.9691    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360   -2.2911   -0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259   -1.0264   -1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0866    0.1017   -2.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2600    1.6221   -2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6286    1.0369   -1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4685    1.9786   -0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197   -0.4533    2.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8852   -2.2293    1.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0244   -1.0890    0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8413   -2.9202   -0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 14  2  1  0
 24 17  1  0
 18  2  1  0
 27 22  1  0
 14  7  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 13 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 26 58  1  0
 28 59  1  0
 31 60  1  0
 31 61  1  0
 32 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₃₀O₇

Average Molecular Weight

442.508

Monoisotopic Molecular Weight

442.199153306

IUPAC Name

3,6,17,20-tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{16,21}]henicosa-13,16,18,20-tetraen-15-one

Traditional Name

3,6,17,20-tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{16,21}]henicosa-13,16,18,20-tetraen-15-one

CAS Registry Number

Not Available

SMILES

CC12CC(O)C3C(CCC4=CC(=O)C5=C(O)C=CC(O)=C5C34C)C1CCC2(O)C(=O)CO

InChI Identifier

InChI=1S/C25H30O7/c1-23-10-18(30)21-13(14(23)7-8-25(23,32)19(31)11-26)4-3-12-9-17(29)20-15(27)5-6-16(28)22(20)24(12,21)2/h5-6,9,13-14,18,21,26-28,30,32H,3-4,7-8,10-11H2,1-2H3

InChI Key

VXFRBWDFTKEHKZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

21-hydroxysteroids

Alternative Parents

Substituents

21-hydroxysteroid
Progestogin-skeleton
Pregnane-skeleton
20-oxosteroid
17-hydroxysteroid
11-hydroxysteroid
Oxosteroid
3-oxosteroid
Phenanthrene
Naphthalene
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Vinylogous acid
Tertiary alcohol
Cyclic alcohol
Alpha-hydroxy ketone
Secondary alcohol
Ketone
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.09	ALOGPS
logP	2.11	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	8.87	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	135.29 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	117.44 m³·mol⁻¹	ChemAxon
Polarizability	46.36 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	204.048	32859911
AllCCS	[M+H-H2O]+	201.888	32859911
AllCCS	[M+Na]+	206.596	32859911
AllCCS	[M+NH4]+	206.03	32859911
AllCCS	[M-H]-	206.561	32859911
AllCCS	[M+Na-2H]-	207.38	32859911
AllCCS	[M+HCOO]-	208.434	32859911
DeepCCS	[M-2H]-	239.29	30932474
DeepCCS	[M+Na]+	214.857	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	4.84 minutes	32390414
Predicted by Siyang on May 30, 2022	12.7363 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.47 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2619.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	182.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	166.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	154.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	158.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	566.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	568.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	117.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	942.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	456.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1519.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	333.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	400.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	281.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	180.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	139.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one	CC12CC(O)C3C(CCC4=CC(=O)C5=C(O)C=CC(O)=C5C34C)C1CCC2(O)C(=O)CO	4673.1	Standard polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one	CC12CC(O)C3C(CCC4=CC(=O)C5=C(O)C=CC(O)=C5C34C)C1CCC2(O)C(=O)CO	3570.2	Standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one	CC12CC(O)C3C(CCC4=CC(=O)C5=C(O)C=CC(O)=C5C34C)C1CCC2(O)C(=O)CO	4108.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,2TMS,isomer #2	CC12C(=CC(=O)C3=C(O)C=CC(O[Si](C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O)C(=O)CO	4021.2	Semi standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,2TMS,isomer #2	CC12C(=CC(=O)C3=C(O)C=CC(O[Si](C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O)C(=O)CO	3977.2	Standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,2TMS,isomer #2	CC12C(=CC(=O)C3=C(O)C=CC(O[Si](C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O)C(=O)CO	4444.9	Standard polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,3TMS,isomer #1	CC12C(=CC(=O)C3=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O)C(=O)CO	3968.0	Semi standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,3TMS,isomer #1	CC12C(=CC(=O)C3=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O)C(=O)CO	3988.9	Standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,3TMS,isomer #1	CC12C(=CC(=O)C3=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O)C(=O)CO	4376.1	Standard polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,3TMS,isomer #5	CC12C(=CC(=O)C3=C(O)C=CC(O[Si](C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C)C(=O)CO	3908.4	Semi standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,3TMS,isomer #5	CC12C(=CC(=O)C3=C(O)C=CC(O[Si](C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C)C(=O)CO	3969.3	Standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,3TMS,isomer #5	CC12C(=CC(=O)C3=C(O)C=CC(O[Si](C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C)C(=O)CO	4308.4	Standard polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,3TMS,isomer #6	CC12C(=CC(=O)C3=C(O)C=CC(O[Si](C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O)C(=O)CO[Si](C)(C)C	3946.2	Semi standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,3TMS,isomer #6	CC12C(=CC(=O)C3=C(O)C=CC(O[Si](C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O)C(=O)CO[Si](C)(C)C	4026.6	Standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,3TMS,isomer #6	CC12C(=CC(=O)C3=C(O)C=CC(O[Si](C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O)C(=O)CO[Si](C)(C)C	4360.2	Standard polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,3TMS,isomer #7	CC12C(=CC(=O)C3=C(O)C=CC(O[Si](C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O)C(=CO)O[Si](C)(C)C	3791.9	Semi standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,3TMS,isomer #7	CC12C(=CC(=O)C3=C(O)C=CC(O[Si](C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O)C(=CO)O[Si](C)(C)C	3909.3	Standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,3TMS,isomer #7	CC12C(=CC(=O)C3=C(O)C=CC(O[Si](C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O)C(=CO)O[Si](C)(C)C	4424.6	Standard polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,4TMS,isomer #1	CC12C(=CC(=O)C3=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C)C(=O)CO	3856.1	Semi standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,4TMS,isomer #1	CC12C(=CC(=O)C3=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C)C(=O)CO	3946.0	Standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,4TMS,isomer #1	CC12C(=CC(=O)C3=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C)C(=O)CO	4198.3	Standard polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,4TMS,isomer #2	CC12C(=CC(=O)C3=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O)C(=O)CO[Si](C)(C)C	3888.8	Semi standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,4TMS,isomer #2	CC12C(=CC(=O)C3=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O)C(=O)CO[Si](C)(C)C	3994.7	Standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,4TMS,isomer #2	CC12C(=CC(=O)C3=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O)C(=O)CO[Si](C)(C)C	4273.9	Standard polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,4TMS,isomer #3	CC12C(=CC(=O)C3=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O)C(=CO)O[Si](C)(C)C	3733.9	Semi standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,4TMS,isomer #3	CC12C(=CC(=O)C3=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O)C(=CO)O[Si](C)(C)C	3898.0	Standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,4TMS,isomer #3	CC12C(=CC(=O)C3=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O)C(=CO)O[Si](C)(C)C	4360.7	Standard polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,4TMS,isomer #7	CC12C(=CC(=O)C3=C(O)C=CC(O[Si](C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3862.5	Semi standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,4TMS,isomer #7	CC12C(=CC(=O)C3=C(O)C=CC(O[Si](C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	4004.5	Standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,4TMS,isomer #7	CC12C(=CC(=O)C3=C(O)C=CC(O[Si](C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	4185.8	Standard polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,4TMS,isomer #8	CC12C(=CC(=O)C3=C(O)C=CC(O[Si](C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3722.9	Semi standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,4TMS,isomer #8	CC12C(=CC(=O)C3=C(O)C=CC(O[Si](C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3904.4	Standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,4TMS,isomer #8	CC12C(=CC(=O)C3=C(O)C=CC(O[Si](C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	4269.5	Standard polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,4TMS,isomer #9	CC12C(=CC(=O)C3=C(O)C=CC(O[Si](C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3736.4	Semi standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,4TMS,isomer #9	CC12C(=CC(=O)C3=C(O)C=CC(O[Si](C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3975.0	Standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,4TMS,isomer #9	CC12C(=CC(=O)C3=C(O)C=CC(O[Si](C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	4342.0	Standard polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,5TMS,isomer #1	CC12C(=CC(=O)C3=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3824.1	Semi standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,5TMS,isomer #1	CC12C(=CC(=O)C3=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3964.2	Standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,5TMS,isomer #1	CC12C(=CC(=O)C3=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	4067.7	Standard polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,5TMS,isomer #2	CC12C(=CC(=O)C3=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3687.7	Semi standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,5TMS,isomer #2	CC12C(=CC(=O)C3=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3887.4	Standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,5TMS,isomer #2	CC12C(=CC(=O)C3=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	4163.9	Standard polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,5TMS,isomer #3	CC12C(=CC(=O)C3=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3691.1	Semi standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,5TMS,isomer #3	CC12C(=CC(=O)C3=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3939.8	Standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,5TMS,isomer #3	CC12C(=CC(=O)C3=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	4265.7	Standard polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,5TMS,isomer #5	CC12C(=CC(=O)C3=C(O)C=CC(O[Si](C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3685.0	Semi standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,5TMS,isomer #5	CC12C(=CC(=O)C3=C(O)C=CC(O[Si](C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3943.2	Standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,5TMS,isomer #5	CC12C(=CC(=O)C3=C(O)C=CC(O[Si](C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	4170.2	Standard polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,6TMS,isomer #1	CC12C(=CC(=O)C3=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3666.1	Semi standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,6TMS,isomer #1	CC12C(=CC(=O)C3=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3907.0	Standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,6TMS,isomer #1	CC12C(=CC(=O)C3=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	4070.6	Standard polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,2TBDMS,isomer #2	CC12C(=CC(=O)C3=C(O)C=CC(O[Si](C)(C)C(C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O)C(=O)CO	4506.7	Semi standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,2TBDMS,isomer #2	CC12C(=CC(=O)C3=C(O)C=CC(O[Si](C)(C)C(C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O)C(=O)CO	4478.7	Standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,2TBDMS,isomer #2	CC12C(=CC(=O)C3=C(O)C=CC(O[Si](C)(C)C(C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O)C(=O)CO	4644.8	Standard polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,3TBDMS,isomer #1	CC12C(=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O)C(=O)CO	4640.1	Semi standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,3TBDMS,isomer #1	CC12C(=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O)C(=O)CO	4667.5	Standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,3TBDMS,isomer #1	CC12C(=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O)C(=O)CO	4614.2	Standard polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,3TBDMS,isomer #5	CC12C(=CC(=O)C3=C(O)C=CC(O[Si](C)(C)C(C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C(C)(C)C)C(=O)CO	4612.4	Semi standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,3TBDMS,isomer #5	CC12C(=CC(=O)C3=C(O)C=CC(O[Si](C)(C)C(C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C(C)(C)C)C(=O)CO	4646.9	Standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,3TBDMS,isomer #5	CC12C(=CC(=O)C3=C(O)C=CC(O[Si](C)(C)C(C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C(C)(C)C)C(=O)CO	4521.5	Standard polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,3TBDMS,isomer #6	CC12C(=CC(=O)C3=C(O)C=CC(O[Si](C)(C)C(C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O)C(=O)CO[Si](C)(C)C(C)(C)C	4619.1	Semi standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,3TBDMS,isomer #6	CC12C(=CC(=O)C3=C(O)C=CC(O[Si](C)(C)C(C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O)C(=O)CO[Si](C)(C)C(C)(C)C	4706.5	Standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,3TBDMS,isomer #6	CC12C(=CC(=O)C3=C(O)C=CC(O[Si](C)(C)C(C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O)C(=O)CO[Si](C)(C)C(C)(C)C	4604.7	Standard polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,3TBDMS,isomer #7	CC12C(=CC(=O)C3=C(O)C=CC(O[Si](C)(C)C(C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O)C(=CO)O[Si](C)(C)C(C)(C)C	4488.6	Semi standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,3TBDMS,isomer #7	CC12C(=CC(=O)C3=C(O)C=CC(O[Si](C)(C)C(C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O)C(=CO)O[Si](C)(C)C(C)(C)C	4590.0	Standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,3TBDMS,isomer #7	CC12C(=CC(=O)C3=C(O)C=CC(O[Si](C)(C)C(C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O)C(=CO)O[Si](C)(C)C(C)(C)C	4670.8	Standard polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,4TBDMS,isomer #1	CC12C(=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C(C)(C)C)C(=O)CO	4703.2	Semi standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,4TBDMS,isomer #1	CC12C(=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C(C)(C)C)C(=O)CO	4766.7	Standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,4TBDMS,isomer #1	CC12C(=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C(C)(C)C)C(=O)CO	4424.5	Standard polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,4TBDMS,isomer #2	CC12C(=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O)C(=O)CO[Si](C)(C)C(C)(C)C	4709.1	Semi standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,4TBDMS,isomer #2	CC12C(=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O)C(=O)CO[Si](C)(C)C(C)(C)C	4819.5	Standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,4TBDMS,isomer #2	CC12C(=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O)C(=O)CO[Si](C)(C)C(C)(C)C	4520.1	Standard polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,4TBDMS,isomer #3	CC12C(=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O)C(=CO)O[Si](C)(C)C(C)(C)C	4575.7	Semi standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,4TBDMS,isomer #3	CC12C(=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O)C(=CO)O[Si](C)(C)C(C)(C)C	4721.2	Standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,4TBDMS,isomer #3	CC12C(=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O)C(=CO)O[Si](C)(C)C(C)(C)C	4609.1	Standard polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,4TBDMS,isomer #7	CC12C(=CC(=O)C3=C(O)C=CC(O[Si](C)(C)C(C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C	4748.8	Semi standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,4TBDMS,isomer #7	CC12C(=CC(=O)C3=C(O)C=CC(O[Si](C)(C)C(C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C	4835.6	Standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,4TBDMS,isomer #7	CC12C(=CC(=O)C3=C(O)C=CC(O[Si](C)(C)C(C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C	4422.7	Standard polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,4TBDMS,isomer #8	CC12C(=CC(=O)C3=C(O)C=CC(O[Si](C)(C)C(C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C	4601.5	Semi standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,4TBDMS,isomer #8	CC12C(=CC(=O)C3=C(O)C=CC(O[Si](C)(C)C(C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C	4722.6	Standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,4TBDMS,isomer #8	CC12C(=CC(=O)C3=C(O)C=CC(O[Si](C)(C)C(C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C	4505.6	Standard polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,4TBDMS,isomer #9	CC12C(=CC(=O)C3=C(O)C=CC(O[Si](C)(C)C(C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4593.4	Semi standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,4TBDMS,isomer #9	CC12C(=CC(=O)C3=C(O)C=CC(O[Si](C)(C)C(C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4802.0	Standard non polar	33892256
(1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one,4TBDMS,isomer #9	CC12C(=CC(=O)C3=C(O)C=CC(O[Si](C)(C)C(C)(C)C)=C31)CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4611.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0msv-3292500000-be8e685bdd307affe947	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156963764

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one (HMDB0260069)

MOL for HMDB0260069 ((1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one)

3D MOL for HMDB0260069 ((1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one)

3D SDF for HMDB0260069 ((1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one)

3D-SDF for HMDB0260069 ((1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one)

PDB for HMDB0260069 ((1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one)

3D PDB for HMDB0260069 ((1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one)

SMILES for HMDB0260069 ((1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one)

INCHI for HMDB0260069 ((1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one)

Structure for HMDB0260069 ((1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one)

3D Structure for HMDB0260069 ((1R,2S,5S,6R,9S,10S)-3,6,17,20-Tetrahydroxy-6-(2-hydroxyacetyl)-1,5-dimethylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-13,16,18,20-tetraen-15-one)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra