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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:13:26 UTC

Update Date

2021-09-26 22:55:05 UTC

HMDB ID

HMDB0246188

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid

Description

2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid, also known as estradiol-6-(O-carboxymethyl)oxime or estradiol-6-cmo, belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane. Based on a literature review very few articles have been published on 2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[(3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7h-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid 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


  Mrv1652309112101132D          

 26 29  0  0  0  0            999 V2000
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978    2.4498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857    2.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539    1.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582    2.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    1.4789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385    2.8855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    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
  6  7  1  0  0  0  0
  2  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
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END

HMDB0246189
     RDKit          3D
2-[(E)-[(8S,9R,13R,14R,17R)-3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-oc...
 51 54  0  0  0  0  0  0  0  0999 V2000
   -2.9919   -0.7439   -1.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9815   -0.0986   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541    1.3691   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120    1.9246   -0.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6217    1.4521    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388    2.0524   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604    3.3907   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1841    3.9201   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    3.0314   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5914    3.6008   -0.0831 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881    1.7218   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7760    1.1685   -0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6269   -0.1940   -0.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979   -1.0219   -0.7731 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5962   -1.5488   -0.9379 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6295   -1.8980    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7058   -3.4142   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474   -3.9772   -0.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8515   -4.1515   -0.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2116   -0.7670   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222    0.0210    0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8828   -0.5194    0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571   -2.0064    0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5596   -2.1312    0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1277   -0.7547    0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4036   -0.0182    1.7944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0350   -0.5222   -1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9519   -1.8311   -1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3285   -0.3013   -2.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8177    1.6574   -0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2347    1.8926    0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5497    1.7598   -1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7997    3.0393   -0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826    1.9296    1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299    4.1072   -0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755    5.0005   -0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    3.6459    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270    0.9878   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4763   -1.6223    0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5866   -1.5432   -0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3152   -4.4873   -0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836   -1.8226   -0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0646   -0.4615   -1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0775   -0.0811    1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1814   -0.1419    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481   -2.4344    1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6568   -2.5717   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9848   -2.9277    0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8008   -2.2923    2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9854   -0.8480   -0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2328   -0.5391    2.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 13 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 22  2  1  0
 25  2  1  0
 21  5  1  0
 12  6  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 11 38  1  0
 16 39  1  0
 16 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
M  END


  Mrv1652309112101132D          

 26 29  0  0  0  0            999 V2000
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978    2.4498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857    2.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539    1.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582    2.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    1.4789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385    2.8855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    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
  6  7  1  0  0  0  0
  2  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
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246188

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CC(=NOCC(O)=O)C4=C3C=CC(O)=C4)C1CCC2O

> <INCHI_IDENTIFIER>
InChI=1S/C20H25NO5/c1-20-7-6-13-12-3-2-11(22)8-15(12)17(21-26-10-19(24)25)9-14(13)16(20)4-5-18(20)23/h2-3,8,13-14,16,18,22-23H,4-7,9-10H2,1H3,(H,24,25)

> <INCHI_KEY>
AWARIMYXKAIIGO-UHFFFAOYSA-N

> <FORMULA>
C20H25NO5

> <MOLECULAR_WEIGHT>
359.422

> <EXACT_MASS>
359.173272909

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.13917507075824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[({5,14-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-8-ylidene}amino)oxy]acetic acid

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.052689118111983

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.410231411519357

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5530076894796094

> <JCHEM_PKA_STRONGEST_BASIC>
2.809756975666719

> <JCHEM_POLAR_SURFACE_AREA>
99.35000000000001

> <JCHEM_REFRACTIVITY>
95.07979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[({5,14-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-8-ylidene}amino)oxy]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246189
     RDKit          3D
2-[(E)-[(8S,9R,13R,14R,17R)-3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-oc...
 51 54  0  0  0  0  0  0  0  0999 V2000
   -2.9919   -0.7439   -1.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9815   -0.0986   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541    1.3691   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120    1.9246   -0.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6217    1.4521    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388    2.0524   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604    3.3907   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1841    3.9201   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    3.0314   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5914    3.6008   -0.0831 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881    1.7218   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7760    1.1685   -0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6269   -0.1940   -0.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979   -1.0219   -0.7731 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5962   -1.5488   -0.9379 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6295   -1.8980    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7058   -3.4142   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474   -3.9772   -0.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8515   -4.1515   -0.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2116   -0.7670   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222    0.0210    0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8828   -0.5194    0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571   -2.0064    0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5596   -2.1312    0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1277   -0.7547    0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4036   -0.0182    1.7944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0350   -0.5222   -1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9519   -1.8311   -1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3285   -0.3013   -2.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8177    1.6574   -0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2347    1.8926    0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5497    1.7598   -1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7997    3.0393   -0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826    1.9296    1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299    4.1072   -0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755    5.0005   -0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    3.6459    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270    0.9878   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4763   -1.6223    0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5866   -1.5432   -0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3152   -4.4873   -0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836   -1.8226   -0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0646   -0.4615   -1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0775   -0.0811    1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1814   -0.1419    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481   -2.4344    1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6568   -2.5717   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9848   -2.9277    0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8008   -2.2923    2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9854   -0.8480   -0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2328   -0.5391    2.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 13 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 22  2  1  0
 25  2  1  0
 21  5  1  0
 12  6  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 11 38  1  0
 16 39  1  0
 16 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.882  -1.480   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.796   4.573   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0       1.280   4.844   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.287   3.667   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.229   3.938   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.221   2.761   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.752   5.386   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.698   1.312   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                                                       
CONECT    5    4    6   21                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    2   11                                                  
CONECT   11   10                                                            
CONECT   12    6   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   13   21   25                                                  
CONECT   21   20    5   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   20                                                       
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0251971
HETATM    1  C1  UNL     1      -2.333   1.782  -1.113  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.781   0.696  -0.210  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.008  -0.620  -0.908  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.929  -1.610  -0.707  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.576  -0.985  -0.590  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.547  -1.902  -0.343  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.390  -3.249  -0.482  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.436  -4.087  -0.222  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.623  -3.458   0.173  1.00  0.00           C  
HETATM   10  O1  UNL     1       3.680  -4.355   0.436  1.00  0.00           O  
HETATM   11  C10 UNL     1       2.796  -2.094   0.306  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.716  -1.301   0.044  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.840   0.135   0.206  1.00  0.00           C  
HETATM   14  N1  UNL     1       2.863   0.741   0.299  1.00  0.00           N  
HETATM   15  O2  UNL     1       4.141   0.595   0.318  1.00  0.00           O  
HETATM   16  C13 UNL     1       5.117   1.255  -0.516  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.152   2.644   0.020  1.00  0.00           C  
HETATM   18  O3  UNL     1       3.944   3.087   0.216  1.00  0.00           O  
HETATM   19  O4  UNL     1       6.140   3.472   0.341  1.00  0.00           O  
HETATM   20  C15 UNL     1       0.484   0.961   0.326  1.00  0.00           C  
HETATM   21  C16 UNL     1      -0.585  -0.038   0.641  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.873   0.417   0.955  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.028   1.648   1.802  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.551   1.719   1.866  1.00  0.00           C  
HETATM   25  C20 UNL     1      -4.033   1.189   0.520  1.00  0.00           C  
HETATM   26  O5  UNL     1      -4.975   0.198   0.639  1.00  0.00           O  
HETATM   27  H1  UNL     1      -1.877   1.445  -2.077  1.00  0.00           H  
HETATM   28  H2  UNL     1      -3.247   2.368  -1.439  1.00  0.00           H  
HETATM   29  H3  UNL     1      -1.666   2.537  -0.697  1.00  0.00           H  
HETATM   30  H4  UNL     1      -3.931  -1.064  -0.436  1.00  0.00           H  
HETATM   31  H5  UNL     1      -3.265  -0.495  -1.986  1.00  0.00           H  
HETATM   32  H6  UNL     1      -2.041  -2.281   0.167  1.00  0.00           H  
HETATM   33  H7  UNL     1      -1.862  -2.232  -1.653  1.00  0.00           H  
HETATM   34  H8  UNL     1      -0.298  -0.412  -1.490  1.00  0.00           H  
HETATM   35  H9  UNL     1      -0.562  -3.705  -0.781  1.00  0.00           H  
HETATM   36  H10 UNL     1       1.291  -5.137  -0.381  1.00  0.00           H  
HETATM   37  H11 UNL     1       4.265  -4.565  -0.338  1.00  0.00           H  
HETATM   38  H12 UNL     1       3.745  -1.704   0.613  1.00  0.00           H  
HETATM   39  H13 UNL     1       4.791   1.164  -1.518  1.00  0.00           H  
HETATM   40  H14 UNL     1       6.159   0.854  -0.293  1.00  0.00           H  
HETATM   41  H15 UNL     1       6.167   3.935   1.273  1.00  0.00           H  
HETATM   42  H16 UNL     1       0.656   1.743   1.117  1.00  0.00           H  
HETATM   43  H17 UNL     1       0.362   1.382  -0.690  1.00  0.00           H  
HETATM   44  H18 UNL     1      -0.168  -0.653   1.496  1.00  0.00           H  
HETATM   45  H19 UNL     1      -2.396  -0.384   1.524  1.00  0.00           H  
HETATM   46  H20 UNL     1      -1.553   1.577   2.786  1.00  0.00           H  
HETATM   47  H21 UNL     1      -1.669   2.572   1.335  1.00  0.00           H  
HETATM   48  H22 UNL     1      -3.831   0.932   2.619  1.00  0.00           H  
HETATM   49  H23 UNL     1      -3.923   2.715   2.101  1.00  0.00           H  
HETATM   50  H24 UNL     1      -4.474   2.055  -0.007  1.00  0.00           H  
HETATM   51  H25 UNL     1      -5.871   0.512   0.313  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   22   25
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   21   34
CONECT    6    7    7   12
CONECT    7    8   35
CONECT    8    9    9   36
CONECT    9   10   11
CONECT   10   37
CONECT   11   12   12   38
CONECT   12   13
CONECT   13   14   14   20
CONECT   14   15
CONECT   15   16
CONECT   16   17   39   40
CONECT   17   18   18   19
CONECT   19   41
CONECT   20   21   42   43
CONECT   21   22   44
CONECT   22   23   45
CONECT   23   24   46   47
CONECT   24   25   48   49
CONECT   25   26   50
CONECT   26   51
END

HMDB0246189
     RDKit          3D
2-[(E)-[(8S,9R,13R,14R,17R)-3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-oc...
 51 54  0  0  0  0  0  0  0  0999 V2000
   -2.9919   -0.7439   -1.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9815   -0.0986   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541    1.3691   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120    1.9246   -0.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6217    1.4521    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388    2.0524   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604    3.3907   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1841    3.9201   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    3.0314   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5914    3.6008   -0.0831 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881    1.7218   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7760    1.1685   -0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6269   -0.1940   -0.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979   -1.0219   -0.7731 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5962   -1.5488   -0.9379 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6295   -1.8980    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7058   -3.4142   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474   -3.9772   -0.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8515   -4.1515   -0.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2116   -0.7670   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222    0.0210    0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8828   -0.5194    0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571   -2.0064    0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5596   -2.1312    0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1277   -0.7547    0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4036   -0.0182    1.7944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0350   -0.5222   -1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9519   -1.8311   -1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3285   -0.3013   -2.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8177    1.6574   -0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2347    1.8926    0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5497    1.7598   -1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7997    3.0393   -0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826    1.9296    1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299    4.1072   -0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755    5.0005   -0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    3.6459    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270    0.9878   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4763   -1.6223    0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5866   -1.5432   -0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3152   -4.4873   -0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836   -1.8226   -0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0646   -0.4615   -1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0775   -0.0811    1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1814   -0.1419    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481   -2.4344    1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6568   -2.5717   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9848   -2.9277    0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8008   -2.2923    2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9854   -0.8480   -0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2328   -0.5391    2.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 13 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 22  2  1  0
 25  2  1  0
 21  5  1  0
 12  6  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 11 38  1  0
 16 39  1  0
 16 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetate	Generator
2-[({5,14-dihydroxy-15-methyltetracyclo[8.7.0.0,.0,]heptadeca-2(7),3,5-trien-8-ylidene}amino)oxy]acetate	HMDB
Estradiol-6-(O-carboxymethyl)oxime	HMDB
Estradiol-6-cmo	HMDB
Estrone-6-(O-carboxymethyl)oxime	HMDB
((((17 beta)-3,17-Dihydroxyestra-1,3,5(10)-trien-6-ylidene)amino)oxy)acetic acid	HMDB
2-[(e)-[(8S,9R,13R,14R,17R)-3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxyacetate	HMDB

Chemical Formula

C₂₀H₂₅NO₅

Average Molecular Weight

359.422

Monoisotopic Molecular Weight

359.173272909

IUPAC Name

2-[({5,14-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-8-ylidene}amino)oxy]acetic acid

Traditional Name

[({5,14-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-8-ylidene}amino)oxy]acetic acid

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CC(=NOCC(O)=O)C4=C3C=CC(O)=C4)C1CCC2O

InChI Identifier

InChI=1S/C20H25NO5/c1-20-7-6-13-12-3-2-11(22)8-15(12)17(21-26-10-19(24)25)9-14(13)16(20)4-5-18(20)23/h2-3,8,13-14,16,18,22-23H,4-7,9-10H2,1H3,(H,24,25)

InChI Key

AWARIMYXKAIIGO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Estrane steroids

Direct Parent

Estrogens and derivatives

Alternative Parents

Substituents

Estrogen-skeleton
17-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
Phenanthrene
Tetralin
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Cyclic alcohol
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen 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	2.74	ALOGPS
logP	2.05	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	3.55	ChemAxon
pKa (Strongest Basic)	2.81	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	99.35 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	95.08 m³·mol⁻¹	ChemAxon
Polarizability	39.14 Å³	ChemAxon
Number of Rings	4	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
DeepCCS	[M-2H]-	219.808	30932474
DeepCCS	[M+Na]+	195.16	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid,1TMS,isomer #1	CC12CCC3C4=CC=C(O)C=C4C(=NOCC(=O)O[Si](C)(C)C)CC3C1CCC2O	3232.3	Semi standard non polar	33892256
2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid,1TMS,isomer #1	CC12CCC3C4=CC=C(O)C=C4C(=NOCC(=O)O[Si](C)(C)C)CC3C1CCC2O	3262.7	Standard non polar	33892256
2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid,1TMS,isomer #1	CC12CCC3C4=CC=C(O)C=C4C(=NOCC(=O)O[Si](C)(C)C)CC3C1CCC2O	4113.4	Standard polar	33892256
2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid,1TMS,isomer #2	CC12CCC3C4=CC=C(O[Si](C)(C)C)C=C4C(=NOCC(=O)O)CC3C1CCC2O	3339.0	Semi standard non polar	33892256
2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid,1TMS,isomer #2	CC12CCC3C4=CC=C(O[Si](C)(C)C)C=C4C(=NOCC(=O)O)CC3C1CCC2O	3158.2	Standard non polar	33892256
2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid,1TMS,isomer #2	CC12CCC3C4=CC=C(O[Si](C)(C)C)C=C4C(=NOCC(=O)O)CC3C1CCC2O	4081.4	Standard polar	33892256
2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid,1TMS,isomer #3	CC12CCC3C4=CC=C(O)C=C4C(=NOCC(=O)O)CC3C1CCC2O[Si](C)(C)C	3261.4	Semi standard non polar	33892256
2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid,1TMS,isomer #3	CC12CCC3C4=CC=C(O)C=C4C(=NOCC(=O)O)CC3C1CCC2O[Si](C)(C)C	3131.5	Standard non polar	33892256
2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid,1TMS,isomer #3	CC12CCC3C4=CC=C(O)C=C4C(=NOCC(=O)O)CC3C1CCC2O[Si](C)(C)C	3980.4	Standard polar	33892256
2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid,2TMS,isomer #1	CC12CCC3C4=CC=C(O[Si](C)(C)C)C=C4C(=NOCC(=O)O[Si](C)(C)C)CC3C1CCC2O	3273.6	Semi standard non polar	33892256
2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid,2TMS,isomer #1	CC12CCC3C4=CC=C(O[Si](C)(C)C)C=C4C(=NOCC(=O)O[Si](C)(C)C)CC3C1CCC2O	3296.2	Standard non polar	33892256
2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid,2TMS,isomer #1	CC12CCC3C4=CC=C(O[Si](C)(C)C)C=C4C(=NOCC(=O)O[Si](C)(C)C)CC3C1CCC2O	4007.0	Standard polar	33892256
2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid,2TMS,isomer #2	CC12CCC3C4=CC=C(O)C=C4C(=NOCC(=O)O[Si](C)(C)C)CC3C1CCC2O[Si](C)(C)C	3182.1	Semi standard non polar	33892256
2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid,2TMS,isomer #2	CC12CCC3C4=CC=C(O)C=C4C(=NOCC(=O)O[Si](C)(C)C)CC3C1CCC2O[Si](C)(C)C	3273.7	Standard non polar	33892256
2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid,2TMS,isomer #2	CC12CCC3C4=CC=C(O)C=C4C(=NOCC(=O)O[Si](C)(C)C)CC3C1CCC2O[Si](C)(C)C	3882.3	Standard polar	33892256
2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid,2TMS,isomer #3	CC12CCC3C4=CC=C(O[Si](C)(C)C)C=C4C(=NOCC(=O)O)CC3C1CCC2O[Si](C)(C)C	3289.5	Semi standard non polar	33892256
2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid,2TMS,isomer #3	CC12CCC3C4=CC=C(O[Si](C)(C)C)C=C4C(=NOCC(=O)O)CC3C1CCC2O[Si](C)(C)C	3173.7	Standard non polar	33892256
2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid,2TMS,isomer #3	CC12CCC3C4=CC=C(O[Si](C)(C)C)C=C4C(=NOCC(=O)O)CC3C1CCC2O[Si](C)(C)C	3872.6	Standard polar	33892256
2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid,3TMS,isomer #1	CC12CCC3C4=CC=C(O[Si](C)(C)C)C=C4C(=NOCC(=O)O[Si](C)(C)C)CC3C1CCC2O[Si](C)(C)C	3241.8	Semi standard non polar	33892256
2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid,3TMS,isomer #1	CC12CCC3C4=CC=C(O[Si](C)(C)C)C=C4C(=NOCC(=O)O[Si](C)(C)C)CC3C1CCC2O[Si](C)(C)C	3265.6	Standard non polar	33892256
2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid,3TMS,isomer #1	CC12CCC3C4=CC=C(O[Si](C)(C)C)C=C4C(=NOCC(=O)O[Si](C)(C)C)CC3C1CCC2O[Si](C)(C)C	3743.5	Standard polar	33892256
2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid,1TBDMS,isomer #1	CC12CCC3C4=CC=C(O)C=C4C(=NOCC(=O)O[Si](C)(C)C(C)(C)C)CC3C1CCC2O	3449.9	Semi standard non polar	33892256
2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid,1TBDMS,isomer #1	CC12CCC3C4=CC=C(O)C=C4C(=NOCC(=O)O[Si](C)(C)C(C)(C)C)CC3C1CCC2O	3534.0	Standard non polar	33892256
2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid,1TBDMS,isomer #1	CC12CCC3C4=CC=C(O)C=C4C(=NOCC(=O)O[Si](C)(C)C(C)(C)C)CC3C1CCC2O	4225.7	Standard polar	33892256
2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid,1TBDMS,isomer #2	CC12CCC3C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4C(=NOCC(=O)O)CC3C1CCC2O	3557.5	Semi standard non polar	33892256
2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid,1TBDMS,isomer #2	CC12CCC3C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4C(=NOCC(=O)O)CC3C1CCC2O	3419.9	Standard non polar	33892256
2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid,1TBDMS,isomer #2	CC12CCC3C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4C(=NOCC(=O)O)CC3C1CCC2O	4211.3	Standard polar	33892256
2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid,1TBDMS,isomer #3	CC12CCC3C4=CC=C(O)C=C4C(=NOCC(=O)O)CC3C1CCC2O[Si](C)(C)C(C)(C)C	3490.0	Semi standard non polar	33892256
2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid,1TBDMS,isomer #3	CC12CCC3C4=CC=C(O)C=C4C(=NOCC(=O)O)CC3C1CCC2O[Si](C)(C)C(C)(C)C	3401.5	Standard non polar	33892256
2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid,1TBDMS,isomer #3	CC12CCC3C4=CC=C(O)C=C4C(=NOCC(=O)O)CC3C1CCC2O[Si](C)(C)C(C)(C)C	4121.3	Standard polar	33892256
2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid,2TBDMS,isomer #1	CC12CCC3C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4C(=NOCC(=O)O[Si](C)(C)C(C)(C)C)CC3C1CCC2O	3669.0	Semi standard non polar	33892256
2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid,2TBDMS,isomer #1	CC12CCC3C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4C(=NOCC(=O)O[Si](C)(C)C(C)(C)C)CC3C1CCC2O	3801.9	Standard non polar	33892256
2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid,2TBDMS,isomer #1	CC12CCC3C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4C(=NOCC(=O)O[Si](C)(C)C(C)(C)C)CC3C1CCC2O	4171.6	Standard polar	33892256
2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid,2TBDMS,isomer #2	CC12CCC3C4=CC=C(O)C=C4C(=NOCC(=O)O[Si](C)(C)C(C)(C)C)CC3C1CCC2O[Si](C)(C)C(C)(C)C	3556.6	Semi standard non polar	33892256
2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid,2TBDMS,isomer #2	CC12CCC3C4=CC=C(O)C=C4C(=NOCC(=O)O[Si](C)(C)C(C)(C)C)CC3C1CCC2O[Si](C)(C)C(C)(C)C	3784.9	Standard non polar	33892256
2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid,2TBDMS,isomer #2	CC12CCC3C4=CC=C(O)C=C4C(=NOCC(=O)O[Si](C)(C)C(C)(C)C)CC3C1CCC2O[Si](C)(C)C(C)(C)C	4050.7	Standard polar	33892256
2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid,2TBDMS,isomer #3	CC12CCC3C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4C(=NOCC(=O)O)CC3C1CCC2O[Si](C)(C)C(C)(C)C	3694.5	Semi standard non polar	33892256
2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid,2TBDMS,isomer #3	CC12CCC3C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4C(=NOCC(=O)O)CC3C1CCC2O[Si](C)(C)C(C)(C)C	3668.5	Standard non polar	33892256
2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid,2TBDMS,isomer #3	CC12CCC3C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4C(=NOCC(=O)O)CC3C1CCC2O[Si](C)(C)C(C)(C)C	4067.0	Standard polar	33892256
2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid,3TBDMS,isomer #1	CC12CCC3C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4C(=NOCC(=O)O[Si](C)(C)C(C)(C)C)CC3C1CCC2O[Si](C)(C)C(C)(C)C	3747.7	Semi standard non polar	33892256
2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid,3TBDMS,isomer #1	CC12CCC3C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4C(=NOCC(=O)O[Si](C)(C)C(C)(C)C)CC3C1CCC2O[Si](C)(C)C(C)(C)C	3959.0	Standard non polar	33892256
2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid,3TBDMS,isomer #1	CC12CCC3C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4C(=NOCC(=O)O[Si](C)(C)C(C)(C)C)CC3C1CCC2O[Si](C)(C)C(C)(C)C	3972.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-000x-2039000000-be3ca6a3113990628dcb	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid 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 - 2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid 10V, Negative-QTOF	splash10-0a4i-0029000000-94ce78d210fdacad94df	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid 20V, Negative-QTOF	splash10-067l-0098000000-a761451be10ae646d1ae	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid 40V, Negative-QTOF	splash10-0159-1091000000-f7f89269d6499fee4ef7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid 10V, Positive-QTOF	splash10-03dl-0009000000-b18bf027d051e66ef551	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid 20V, Positive-QTOF	splash10-0f6x-0179000000-2b1cbe13eb3ae31053fb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid 40V, Positive-QTOF	splash10-052k-5791000000-d67fb04c2a5551819437	2021-10-12	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

4225137

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5047478

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 2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid (HMDB0246188)

MOL for HMDB0246188 (2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid)

3D MOL for HMDB0246188 (2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid)

3D SDF for HMDB0246188 (2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid)

3D-SDF for HMDB0246188 (2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid)

PDB for HMDB0246188 (2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid)

3D PDB for HMDB0246188 (2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid)

SMILES for HMDB0246188 (2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid)

INCHI for HMDB0246188 (2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid)

Structure for HMDB0246188 (2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid)

3D Structure for HMDB0246188 (2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra