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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 14:17:29 UTC

Update Date

2022-03-07 02:49:11 UTC

HMDB ID

HMDB0001968

Secondary Accession Numbers

HMDB01968

Metabolite Identification

Common Name

5b-Cholestane-3a,7a,12a,23-Tetrol

Description

5b-Cholestane-3a,7a,12a,23-Tetrol belongs to the class of organic compounds known as tetrahydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears four hydroxyl groups. Thus, 5b-cholestane-3a,7a,12a,23-tetrol is considered to be a bile acid. Based on a literature review a significant number of articles have been published on 5b-Cholestane-3a,7a,12a,23-Tetrol.

Structure

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


  Mrv0541 02231219182D          

 36 39  0  0  1  0            999 V2000
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   11.0778  -12.6170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.2212  -13.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9357  -11.7920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2212  -11.3794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 13 35  1  6  0  0  0
 17 36  1  6  0  0  0
M  END

HMDB0001968
     RDKit          3D
5b-Cholestane-3a,7a,12a,23-Tetrol
 79 82  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02231219182D          

 36 39  0  0  1  0            999 V2000
   11.0778  -11.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0778  -12.6170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  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
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  6  0  0  0
 12 19  1  1  0  0  0
 17 20  1  0  0  0  0
 10 21  1  6  0  0  0
  5 22  1  1  0  0  0
  9 23  1  1  0  0  0
 11 24  1  6  0  0  0
 25 20  1  0  0  0  0
 20 26  1  6  0  0  0
  4 27  1  1  0  0  0
  8 28  1  6  0  0  0
 29 25  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 29  1  0  0  0  0
 33 31  1  0  0  0  0
 34 31  1  0  0  0  0
 13 35  1  6  0  0  0
 17 36  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0001968

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CC(O)CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H48O4/c1-15(2)10-19(29)11-16(3)20-6-7-21-25-22(14-24(31)27(20,21)5)26(4)9-8-18(28)12-17(26)13-23(25)30/h15-25,28-31H,6-14H2,1-5H3/t16-,17+,18-,19?,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1

> <INCHI_KEY>
VGCSSPQIZFVVCH-UVBCEDGCSA-N

> <FORMULA>
C27H48O4

> <MOLECULAR_WEIGHT>
436.6676

> <EXACT_MASS>
436.355260024

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
53.13590609184926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-4-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
3.592174121000001

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.120174024787147

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.2963399055959

> <JCHEM_PKA_STRONGEST_BASIC>
-0.10044786607614553

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
124.54399999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-4-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001968
     RDKit          3D
5b-Cholestane-3a,7a,12a,23-Tetrol
 79 82  0  0  0  0  0  0  0  0999 V2000
    7.5794    0.0310   -0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4134    0.4755    0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9002    1.4041    1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4663    1.2184   -0.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2815    1.6788   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6686    2.5607    0.9239 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2913    0.6891    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5884   -0.0872   -0.6567 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4509   -0.9585   -1.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4104   -0.8709   -0.2161 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6157   -1.9122    0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967   -2.2015    1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6696   -1.4110    0.4232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0540   -1.1504    0.8103 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5951    0.0159    0.0266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7360    1.2209    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4080    0.8229   -0.6388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7203    0.3511   -1.8895 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2170   -0.1567    0.2809 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3013    0.4330    1.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0108    0.2565    0.4937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0918    0.0622    2.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4873    1.6497    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9663    1.9278   -1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1265    0.9514   -1.3728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7506    1.2052   -2.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5257   -0.4087   -1.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8458   -0.8208   -0.1176 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0480   -2.0433   -0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988   -2.3600    0.4070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1024   -3.3045   -0.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1757   -0.2276   -1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3197    0.8484   -0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9740   -0.9061   -0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8571   -0.3497    0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9828    2.4463    0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2655    1.3054    2.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9337    1.0695    1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1059    2.1301   -1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2465    0.7087   -1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7672    2.4361   -0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9557    2.5958    1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260    1.2467    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7992   -0.0580    1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424    0.6739   -1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8507   -1.9272   -1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5602   -0.5642   -2.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4070   -1.2788   -1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660   -1.4400   -1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2883   -1.6150    1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969   -2.8668    0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0901   -1.8772    2.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153   -3.2946    1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638   -1.9765   -0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2235   -1.0413    1.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6644   -0.3418   -1.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1840    1.9635   -0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5944    1.7097    0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    1.7334   -0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5501   -0.5923   -2.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0408   -0.0153    2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3382    1.5610    1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6864    0.2481    2.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0303    0.5920    2.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2230   -0.9792    2.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2694    0.5933    2.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7167    2.3452    0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3733    1.8095    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3780    2.9473   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2296    1.7245   -1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7820    1.0288   -0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1653    2.1039   -2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7823   -0.4212   -2.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2678   -1.1915   -1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6726   -1.0765    0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6940   -2.0345   -1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7578   -2.9101   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541   -2.9375    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1688   -3.1663   -1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  1
 15 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 19 10  1  0
 28 21  1  0
 19 13  1  0
 30 14  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  6
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  6
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  6
 14 55  1  1
 15 56  1  6
 16 57  1  0
 16 58  1  0
 17 59  1  6
 18 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 25 71  1  1
 26 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  1
 29 76  1  0
 29 77  1  0
 30 78  1  1
 31 79  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      20.679 -22.012   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.679 -23.552   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.012 -24.322   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.346 -23.552   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.346 -22.012   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.012 -21.242   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.680 -24.322   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.013 -23.552   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.013 -22.012   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.680 -21.242   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      27.347 -21.242   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      27.347 -19.702   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.013 -18.932   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.680 -19.702   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.812 -21.718   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.717 -20.472   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.812 -19.226   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      19.345 -24.322   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      27.508 -18.170   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.288 -17.761   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0      24.680 -22.782   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0      23.346 -20.472   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0      26.013 -20.472   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0      27.508 -22.773   0.000  0.00  0.00           H+0
HETATM   25  C   UNK     0      30.794 -17.441   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      28.257 -16.617   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0      23.357 -25.128   0.000  0.00  0.00           H+0
HETATM   28  O   UNK     0      27.347 -24.322   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      31.270 -15.976   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      32.776 -15.656   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      33.252 -14.192   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      30.239 -14.832   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      34.758 -13.871   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      32.222 -13.047   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      26.013 -17.392   0.000  0.00  0.00           O+0
HETATM   36  H   UNK     0      30.389 -18.865   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7   27                                             
CONECT    5    4    6   10   22                                             
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   28                                                  
CONECT    9    8   10   11   23                                             
CONECT   10    9    5   14   21                                             
CONECT   11    9   12   15   24                                             
CONECT   12   11   13   17   19                                             
CONECT   13   12   14   35                                                  
CONECT   14   13   10                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   20   36                                             
CONECT   18    2                                                            
CONECT   19   12                                                            
CONECT   20   17   25   26                                                  
CONECT   21   10                                                            
CONECT   22    5                                                            
CONECT   23    9                                                            
CONECT   24   11                                                            
CONECT   25   20   29                                                       
CONECT   26   20                                                            
CONECT   27    4                                                            
CONECT   28    8                                                            
CONECT   29   25   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30   33   34                                                  
CONECT   32   29                                                            
CONECT   33   31                                                            
CONECT   34   31                                                            
CONECT   35   13                                                            
CONECT   36   17                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0001968
HETATM    1  C1  UNL     1       7.579   0.031  -0.809  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.413   0.476   0.051  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.900   1.404   1.149  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.466   1.218  -0.884  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.282   1.679  -0.135  1.00  0.00           C  
HETATM    6  O1  UNL     1       4.669   2.561   0.924  1.00  0.00           O  
HETATM    7  C6  UNL     1       3.291   0.689   0.343  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.588  -0.087  -0.657  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.451  -0.959  -1.499  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.410  -0.871  -0.216  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.616  -1.912   0.828  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.197  -2.202   1.363  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.670  -1.411   0.423  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.054  -1.150   0.810  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.595   0.016   0.027  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.736   1.221   0.027  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.408   0.823  -0.639  1.00  0.00           C  
HETATM   18  O2  UNL     1      -0.720   0.351  -1.890  1.00  0.00           O  
HETATM   19  C17 UNL     1       0.217  -0.157   0.281  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.301   0.433   1.649  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.011   0.257   0.494  1.00  0.00           C  
HETATM   22  C20 UNL     1      -4.092   0.062   2.018  1.00  0.00           C  
HETATM   23  C21 UNL     1      -4.487   1.650   0.255  1.00  0.00           C  
HETATM   24  C22 UNL     1      -4.966   1.928  -1.129  1.00  0.00           C  
HETATM   25  C23 UNL     1      -6.127   0.951  -1.373  1.00  0.00           C  
HETATM   26  O3  UNL     1      -6.751   1.205  -2.566  1.00  0.00           O  
HETATM   27  C24 UNL     1      -5.526  -0.409  -1.412  1.00  0.00           C  
HETATM   28  C25 UNL     1      -4.846  -0.821  -0.118  1.00  0.00           C  
HETATM   29  C26 UNL     1      -4.048  -2.043  -0.455  1.00  0.00           C  
HETATM   30  C27 UNL     1      -2.899  -2.360   0.407  1.00  0.00           C  
HETATM   31  O4  UNL     1      -2.102  -3.304  -0.290  1.00  0.00           O  
HETATM   32  H1  UNL     1       7.176  -0.228  -1.802  1.00  0.00           H  
HETATM   33  H2  UNL     1       8.320   0.848  -0.822  1.00  0.00           H  
HETATM   34  H3  UNL     1       7.974  -0.906  -0.349  1.00  0.00           H  
HETATM   35  H4  UNL     1       5.857  -0.350   0.511  1.00  0.00           H  
HETATM   36  H5  UNL     1       6.983   2.446   0.838  1.00  0.00           H  
HETATM   37  H6  UNL     1       6.265   1.305   2.044  1.00  0.00           H  
HETATM   38  H7  UNL     1       7.934   1.069   1.428  1.00  0.00           H  
HETATM   39  H8  UNL     1       6.106   2.130  -1.192  1.00  0.00           H  
HETATM   40  H9  UNL     1       5.246   0.709  -1.804  1.00  0.00           H  
HETATM   41  H10 UNL     1       3.767   2.436  -0.846  1.00  0.00           H  
HETATM   42  H11 UNL     1       3.956   2.596   1.600  1.00  0.00           H  
HETATM   43  H12 UNL     1       2.626   1.247   1.062  1.00  0.00           H  
HETATM   44  H13 UNL     1       3.799  -0.058   1.055  1.00  0.00           H  
HETATM   45  H14 UNL     1       2.142   0.674  -1.407  1.00  0.00           H  
HETATM   46  H15 UNL     1       2.851  -1.927  -1.688  1.00  0.00           H  
HETATM   47  H16 UNL     1       3.560  -0.564  -2.552  1.00  0.00           H  
HETATM   48  H17 UNL     1       4.407  -1.279  -1.047  1.00  0.00           H  
HETATM   49  H18 UNL     1       1.066  -1.440  -1.137  1.00  0.00           H  
HETATM   50  H19 UNL     1       2.288  -1.615   1.653  1.00  0.00           H  
HETATM   51  H20 UNL     1       1.997  -2.867   0.401  1.00  0.00           H  
HETATM   52  H21 UNL     1       0.090  -1.877   2.396  1.00  0.00           H  
HETATM   53  H22 UNL     1      -0.015  -3.295   1.325  1.00  0.00           H  
HETATM   54  H23 UNL     1      -0.664  -1.976  -0.554  1.00  0.00           H  
HETATM   55  H24 UNL     1      -2.224  -1.041   1.912  1.00  0.00           H  
HETATM   56  H25 UNL     1      -2.664  -0.342  -1.044  1.00  0.00           H  
HETATM   57  H26 UNL     1      -2.184   1.963  -0.665  1.00  0.00           H  
HETATM   58  H27 UNL     1      -1.594   1.710   0.985  1.00  0.00           H  
HETATM   59  H28 UNL     1       0.213   1.733  -0.663  1.00  0.00           H  
HETATM   60  H29 UNL     1      -0.550  -0.592  -2.048  1.00  0.00           H  
HETATM   61  H30 UNL     1       1.041  -0.015   2.316  1.00  0.00           H  
HETATM   62  H31 UNL     1       0.338   1.561   1.612  1.00  0.00           H  
HETATM   63  H32 UNL     1      -0.686   0.248   2.172  1.00  0.00           H  
HETATM   64  H33 UNL     1      -5.030   0.592   2.360  1.00  0.00           H  
HETATM   65  H34 UNL     1      -4.223  -0.979   2.297  1.00  0.00           H  
HETATM   66  H35 UNL     1      -3.269   0.593   2.533  1.00  0.00           H  
HETATM   67  H36 UNL     1      -3.717   2.345   0.623  1.00  0.00           H  
HETATM   68  H37 UNL     1      -5.373   1.809   0.940  1.00  0.00           H  
HETATM   69  H38 UNL     1      -5.378   2.947  -1.156  1.00  0.00           H  
HETATM   70  H39 UNL     1      -4.230   1.725  -1.914  1.00  0.00           H  
HETATM   71  H40 UNL     1      -6.782   1.029  -0.489  1.00  0.00           H  
HETATM   72  H41 UNL     1      -7.165   2.104  -2.536  1.00  0.00           H  
HETATM   73  H42 UNL     1      -4.782  -0.421  -2.263  1.00  0.00           H  
HETATM   74  H43 UNL     1      -6.268  -1.191  -1.659  1.00  0.00           H  
HETATM   75  H44 UNL     1      -5.673  -1.076   0.587  1.00  0.00           H  
HETATM   76  H45 UNL     1      -3.694  -2.035  -1.528  1.00  0.00           H  
HETATM   77  H46 UNL     1      -4.758  -2.910  -0.414  1.00  0.00           H  
HETATM   78  H47 UNL     1      -3.254  -2.937   1.308  1.00  0.00           H  
HETATM   79  H48 UNL     1      -2.169  -3.166  -1.264  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4   35
CONECT    3   36   37   38
CONECT    4    5   39   40
CONECT    5    6    7   41
CONECT    6   42
CONECT    7    8   43   44
CONECT    8    9   10   45
CONECT    9   46   47   48
CONECT   10   11   19   49
CONECT   11   12   50   51
CONECT   12   13   52   53
CONECT   13   14   19   54
CONECT   14   15   30   55
CONECT   15   16   21   56
CONECT   16   17   57   58
CONECT   17   18   19   59
CONECT   18   60
CONECT   19   20
CONECT   20   61   62   63
CONECT   21   22   23   28
CONECT   22   64   65   66
CONECT   23   24   67   68
CONECT   24   25   69   70
CONECT   25   26   27   71
CONECT   26   72
CONECT   27   28   73   74
CONECT   28   29   75
CONECT   29   30   76   77
CONECT   30   31   78
CONECT   31   79
END

HMDB0001968
     RDKit          3D
5b-Cholestane-3a,7a,12a,23-Tetrol
 79 82  0  0  0  0  0  0  0  0999 V2000
    7.5794    0.0310   -0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4134    0.4755    0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9002    1.4041    1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4663    1.2184   -0.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2815    1.6788   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6686    2.5607    0.9239 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2913    0.6891    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5884   -0.0872   -0.6567 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4509   -0.9585   -1.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4104   -0.8709   -0.2161 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6157   -1.9122    0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967   -2.2015    1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6696   -1.4110    0.4232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0540   -1.1504    0.8103 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5951    0.0159    0.0266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7360    1.2209    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4080    0.8229   -0.6388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7203    0.3511   -1.8895 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2170   -0.1567    0.2809 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3013    0.4330    1.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0108    0.2565    0.4937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0918    0.0622    2.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4873    1.6497    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9663    1.9278   -1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1265    0.9514   -1.3728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7506    1.2052   -2.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5257   -0.4087   -1.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8458   -0.8208   -0.1176 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0480   -2.0433   -0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988   -2.3600    0.4070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1024   -3.3045   -0.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1757   -0.2276   -1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3197    0.8484   -0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9740   -0.9061   -0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8571   -0.3497    0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9828    2.4463    0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2655    1.3054    2.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9337    1.0695    1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1059    2.1301   -1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2465    0.7087   -1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7672    2.4361   -0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9557    2.5958    1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260    1.2467    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7992   -0.0580    1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424    0.6739   -1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8507   -1.9272   -1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5602   -0.5642   -2.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4070   -1.2788   -1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660   -1.4400   -1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2883   -1.6150    1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969   -2.8668    0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0901   -1.8772    2.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153   -3.2946    1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638   -1.9765   -0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2235   -1.0413    1.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6644   -0.3418   -1.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1840    1.9635   -0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5944    1.7097    0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    1.7334   -0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5501   -0.5923   -2.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0408   -0.0153    2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3382    1.5610    1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6864    0.2481    2.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0303    0.5920    2.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2230   -0.9792    2.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2694    0.5933    2.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7167    2.3452    0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3733    1.8095    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3780    2.9473   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2296    1.7245   -1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7820    1.0288   -0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1653    2.1039   -2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7823   -0.4212   -2.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2678   -1.1915   -1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6726   -1.0765    0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6940   -2.0345   -1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7578   -2.9101   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541   -2.9375    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1688   -3.1663   -1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  1
 15 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 19 10  1  0
 28 21  1  0
 19 13  1  0
 30 14  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  6
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  6
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  6
 14 55  1  1
 15 56  1  6
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 20 63  1  0
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 22 65  1  0
 22 66  1  0
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 24 70  1  0
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 27 73  1  0
 27 74  1  0
 28 75  1  1
 29 76  1  0
 29 77  1  0
 30 78  1  1
 31 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3a,5b,7a,12a)-Cholestane-3,7,12,23-tetrol	HMDB

Chemical Formula

C₂₇H₄₈O₄

Average Molecular Weight

436.6676

Monoisotopic Molecular Weight

436.355260024

IUPAC Name

(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-4-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol

Traditional Name

(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-4-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol

CAS Registry Number

30673-09-7

SMILES

[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CC(O)CC(C)C

InChI Identifier

InChI=1S/C27H48O4/c1-15(2)10-19(29)11-16(3)20-6-7-21-25-22(14-24(31)27(20,21)5)26(4)9-8-18(28)12-17(26)13-23(25)30/h15-25,28-31H,6-14H2,1-5H3/t16-,17+,18-,19?,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1

InChI Key

VGCSSPQIZFVVCH-UVBCEDGCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears four hydroxyl groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Tetrahydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Cholesterol
Cholesterol-skeleton
Cholestane-skeleton
Tetrahydroxy bile acid, alcohol, or derivatives
23-hydroxysteroid
3-hydroxysteroid
12-hydroxysteroid
7-hydroxysteroid
Hydroxysteroid
3-alpha-hydroxysteroid
Cyclic alcohol
Secondary alcohol
Polyol
Alcohol
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

C27 bile acids, alcohols, and derivatives (LMST04030033 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0001968)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0001968)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0001968)

Source

Endogenous

Endogenous (HMDB: HMDB0001968)

Animal

Animal (HMDB: HMDB0001968)

Exogenous

Food

Food (HMDB: HMDB0001968)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Exogenous (HMDB: HMDB0001968)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0001968)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0001968)

Lipid metabolism pathway (HMDB: HMDB0001968)

Cellular process

Cell signaling (HMDB: HMDB0001968)

Biochemical process

Lipid transport (HMDB: HMDB0001968)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0001968)

Molecular messenger

Hormone (HMDB: HMDB0001968)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0001968)

Physical Properties

State

Solid

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
Water Solubility	0.03 g/L	ALOGPS
logP	3.47	ALOGPS
logP	3.59	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	18.3	ChemAxon
pKa (Strongest Basic)	-0.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	124.54 m³·mol⁻¹	ChemAxon
Polarizability	53.14 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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
DarkChem	[M+H]+	206.272	31661259
DarkChem	[M-H]-	198.395	31661259
AllCCS	[M+H]+	211.77	32859911
AllCCS	[M-H]-	206.544	32859911
DeepCCS	[M-2H]-	242.7	30932474
DeepCCS	[M+Na]+	216.804	30932474
AllCCS	[M+H]+	211.8	32859911
AllCCS	[M+H-H2O]+	210.0	32859911
AllCCS	[M+NH4]+	213.4	32859911
AllCCS	[M+Na]+	213.9	32859911
AllCCS	[M-H]-	206.5	32859911
AllCCS	[M+Na-2H]-	208.8	32859911
AllCCS	[M+HCOO]-	211.4	32859911

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.	6.52 minutes	32390414
Predicted by Siyang on May 30, 2022	14.4375 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.91 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	82.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3054.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	181.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	219.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	163.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	357.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	726.4 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	634.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	99.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1078.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	582.2 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	1795.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	355.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	470.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	236.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	257.1 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	37.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5b-Cholestane-3a,7a,12a,23-Tetrol	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CC(O)CC(C)C	3375.6	Standard polar	33892256
5b-Cholestane-3a,7a,12a,23-Tetrol	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CC(O)CC(C)C	3477.6	Standard non polar	33892256
5b-Cholestane-3a,7a,12a,23-Tetrol	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CC(O)CC(C)C	3821.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5b-Cholestane-3a,7a,12a,23-Tetrol,1TMS,isomer #1	CC(C)CC(O)C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C	3421.7	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,1TMS,isomer #2	CC(C)CC(O)C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O	3494.8	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,1TMS,isomer #3	CC(C)CC(O)C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	3464.1	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,1TMS,isomer #4	CC(C)CC(C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)O[Si](C)(C)C	3459.0	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,2TMS,isomer #1	CC(C)CC(C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C)O[Si](C)(C)C	3347.6	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,2TMS,isomer #2	CC(C)CC(O)C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C	3402.0	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,2TMS,isomer #3	CC(C)CC(O)C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	3388.1	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,2TMS,isomer #4	CC(C)CC(C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O)O[Si](C)(C)C	3393.7	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,2TMS,isomer #5	CC(C)CC(O)C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O	3410.6	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,2TMS,isomer #6	CC(C)CC(C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)O[Si](C)(C)C	3398.6	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,3TMS,isomer #1	CC(C)CC(C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C)O[Si](C)(C)C	3357.7	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,3TMS,isomer #2	CC(C)CC(C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C)O[Si](C)(C)C	3347.7	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,3TMS,isomer #3	CC(C)CC(O)C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	3397.5	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,3TMS,isomer #4	CC(C)CC(C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O)O[Si](C)(C)C	3349.3	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,4TMS,isomer #1	CC(C)CC(C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C)O[Si](C)(C)C	3369.9	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,1TBDMS,isomer #1	CC(C)CC(O)C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	3635.0	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,1TBDMS,isomer #2	CC(C)CC(O)C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O	3700.0	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,1TBDMS,isomer #3	CC(C)CC(O)C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	3684.7	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,1TBDMS,isomer #4	CC(C)CC(C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)O[Si](C)(C)C(C)(C)C	3684.3	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,2TBDMS,isomer #1	CC(C)CC(C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3792.0	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,2TBDMS,isomer #2	CC(C)CC(O)C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	3837.0	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,2TBDMS,isomer #3	CC(C)CC(O)C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	3817.7	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,2TBDMS,isomer #4	CC(C)CC(C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O)O[Si](C)(C)C(C)(C)C	3875.2	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,2TBDMS,isomer #5	CC(C)CC(O)C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O	3845.4	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,2TBDMS,isomer #6	CC(C)CC(C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)O[Si](C)(C)C(C)(C)C	3852.8	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,3TBDMS,isomer #1	CC(C)CC(C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4008.7	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,3TBDMS,isomer #2	CC(C)CC(C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3993.4	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,3TBDMS,isomer #3	CC(C)CC(O)C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	4029.7	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,3TBDMS,isomer #4	CC(C)CC(C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O)O[Si](C)(C)C(C)(C)C	4029.5	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,4TBDMS,isomer #1	CC(C)CC(C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4199.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,23-Tetrol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ko-2449800000-93820315c41fb7c76c17	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,23-Tetrol GC-MS (3 TMS) - 70eV, Positive	splash10-000i-2110159000-8b13bca0a8a63a5bcd32	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,23-Tetrol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,23-Tetrol 10V, Positive-QTOF	splash10-0uxr-0000900000-7950bd2792cc6bad073f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,23-Tetrol 20V, Positive-QTOF	splash10-0uxr-3005900000-a5d03f8ad5d28c8983aa	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,23-Tetrol 40V, Positive-QTOF	splash10-0a5i-4009100000-817e6322f5b9047ab17d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,23-Tetrol 10V, Negative-QTOF	splash10-00kr-0001900000-60349b29ea462565d721	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,23-Tetrol 20V, Negative-QTOF	splash10-014r-1003900000-dead6b17fc57cf8148a5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,23-Tetrol 40V, Negative-QTOF	splash10-0pb9-7009600000-f2635f5c50245cf34447	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,23-Tetrol 10V, Positive-QTOF	splash10-000i-0004900000-aa0c91bf9f760064d700	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,23-Tetrol 20V, Positive-QTOF	splash10-000l-8359700000-020c6e520227d67540cf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,23-Tetrol 40V, Positive-QTOF	splash10-01ox-8930000000-bbaa5046aa9759972d67	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,23-Tetrol 10V, Negative-QTOF	splash10-000i-0000900000-0c413525e4be8a74c95d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,23-Tetrol 20V, Negative-QTOF	splash10-000i-0000900000-42df38f6f19517fcfd4d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,23-Tetrol 40V, Negative-QTOF	splash10-001i-0001900000-67dddf27bd385e67e912	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB022769

KNApSAcK ID

Not Available

Chemspider ID

4446160

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5283033

PDB ID

Not Available

ChEBI ID

72595

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

Wolthers BG, Volmer M, van der Molen J, Koopman BJ, de Jager AE, Waterreus RJ: Diagnosis of cerebrotendinous xanthomatosis (CTX) and effect of chenodeoxycholic acid therapy by analysis of urine using capillary gas chromatography. Clin Chim Acta. 1983 Jun 30;131(1-2):53-65. [PubMed:6883710 ]

Showing metabocard for 5b-Cholestane-3a,7a,12a,23-Tetrol (HMDB0001968)

MOL for HMDB0001968 (5b-Cholestane-3a,7a,12a,23-Tetrol)

3D MOL for HMDB0001968 (5b-Cholestane-3a,7a,12a,23-Tetrol)

3D SDF for HMDB0001968 (5b-Cholestane-3a,7a,12a,23-Tetrol)

3D-SDF for HMDB0001968 (5b-Cholestane-3a,7a,12a,23-Tetrol)

PDB for HMDB0001968 (5b-Cholestane-3a,7a,12a,23-Tetrol)

3D PDB for HMDB0001968 (5b-Cholestane-3a,7a,12a,23-Tetrol)

SMILES for HMDB0001968 (5b-Cholestane-3a,7a,12a,23-Tetrol)

INCHI for HMDB0001968 (5b-Cholestane-3a,7a,12a,23-Tetrol)

Structure for HMDB0001968 (5b-Cholestane-3a,7a,12a,23-Tetrol)

3D Structure for HMDB0001968 (5b-Cholestane-3a,7a,12a,23-Tetrol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra