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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:08:33 UTC

Update Date

2021-09-26 23:05:56 UTC

HMDB ID

HMDB0252978

Secondary Accession Numbers

None

Metabolite Identification

Common Name

E-Guggulsterone

Description

14-ethylidene-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,13-dione belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans. 14-ethylidene-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,13-dione is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). E-guggulsterone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically E-Guggulsterone 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

HMDB0252978
     RDKit          3D
E-Guggulsterone
 51 54  0  0  0  0  0  0  0  0999 V2000
   -5.2659   -0.4270   -1.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8959   -0.8180   -1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705   -0.3284   -0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7772    0.6518    0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9949    0.9606    0.5532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6034    1.1944    1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788    0.7850    0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1187    0.8150    0.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199    2.1270    0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    2.0054   -0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507    0.9882   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7140    1.0815   -0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532    0.1057   -0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8776    0.2556   -1.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4653   -1.0424    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9794   -1.3399    0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115   -0.0762    0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6372    0.2824    2.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.3841    0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -1.0820   -0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9444   -1.0234   -1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8937   -0.6185   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942   -1.5612    1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6635   -1.0679   -2.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9250   -0.6022   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3533    0.6213   -2.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3711   -1.5319   -2.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7006    2.2963    1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370    0.7303    2.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5149    1.3968   -0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2811    0.8797    2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9595    2.6595    1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2517    2.8649    0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9591    1.7892   -1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9792    3.0011   -0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9204    1.8898   -1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9580   -0.9519    1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116   -1.9569   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752   -1.7724   -0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622   -2.0474    1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5519    0.9223    2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8822    0.8213    2.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9681   -0.6171    2.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5540   -1.1237    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1299   -0.7454   -1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834   -2.1796   -0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0114   -0.2810   -1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2768   -1.9932   -1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799   -1.1158    2.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0324   -1.9972    1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455   -2.4404    0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22  3  1  0
 22  7  1  0
 19  8  1  0
 17 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
M  END


  Mrv1533004161523262D          

 23 26  0  0  0  0            999 V2000
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630   -1.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  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 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  3 22  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252978

> <DATABASE_NAME>
hmdb

> <SMILES>
CC=C1C(=O)CC2C3CCC4=CC(=O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3

> <INCHI_KEY>
WDXRGPWQVHZTQJ-UHFFFAOYSA-N

> <FORMULA>
C21H28O2

> <MOLECULAR_WEIGHT>
312.453

> <EXACT_MASS>
312.208930142

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.88860511538476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-ethylidene-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,13-dione

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
4.254959283333334

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.04212479887441

> <JCHEM_PKA_STRONGEST_BASIC>
-4.537711695904219

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
93.60709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-ethylidene-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,13-dione

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0252978
     RDKit          3D
E-Guggulsterone
 51 54  0  0  0  0  0  0  0  0999 V2000
   -5.2659   -0.4270   -1.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8959   -0.8180   -1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705   -0.3284   -0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7772    0.6518    0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9949    0.9606    0.5532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6034    1.1944    1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788    0.7850    0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1187    0.8150    0.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199    2.1270    0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    2.0054   -0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507    0.9882   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7140    1.0815   -0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532    0.1057   -0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8776    0.2556   -1.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4653   -1.0424    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9794   -1.3399    0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115   -0.0762    0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6372    0.2824    2.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.3841    0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -1.0820   -0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9444   -1.0234   -1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8937   -0.6185   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942   -1.5612    1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6635   -1.0679   -2.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9250   -0.6022   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3533    0.6213   -2.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3711   -1.5319   -2.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7006    2.2963    1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370    0.7303    2.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5149    1.3968   -0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2811    0.8797    2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9595    2.6595    1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2517    2.8649    0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9591    1.7892   -1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9792    3.0011   -0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9204    1.8898   -1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9580   -0.9519    1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116   -1.9569   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752   -1.7724   -0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622   -2.0474    1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5519    0.9223    2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8822    0.8213    2.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9681   -0.6171    2.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5540   -1.1237    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1299   -0.7454   -1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834   -2.1796   -0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0114   -0.2810   -1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2768   -1.9932   -1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799   -1.1158    2.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0324   -1.9972    1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455   -2.4404    0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22  3  1  0
 22  7  1  0
 19  8  1  0
 17 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.851  -2.645   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   22                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   22                                                  
CONECT    8    7    9   19                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   11   18   19                                             
CONECT   18   17                                                            
CONECT   19   17    8   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    3    7   23                                             
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

COMPND    HMDB0252978
HETATM    1  C1  UNL     1      -5.266  -0.427  -1.953  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.896  -0.818  -1.611  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.271  -0.328  -0.567  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.777   0.652   0.416  1.00  0.00           C  
HETATM    5  O1  UNL     1      -4.995   0.961   0.553  1.00  0.00           O  
HETATM    6  C5  UNL     1      -2.603   1.194   1.198  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.479   0.785   0.329  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.119   0.815   0.946  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.520   2.127   0.563  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.527   2.005  -0.550  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.551   0.988  -0.256  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.714   1.082  -0.876  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.753   0.106  -0.621  1.00  0.00           C  
HETATM   14  O2  UNL     1       5.878   0.256  -1.140  1.00  0.00           O  
HETATM   15  C13 UNL     1       4.465  -1.042   0.245  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.979  -1.340   0.368  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.211  -0.076   0.717  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.637   0.282   2.124  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.714  -0.384   0.648  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.437  -1.082  -0.620  1.00  0.00           C  
HETATM   21  C19 UNL     1      -0.944  -1.023  -1.149  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.894  -0.618  -0.087  1.00  0.00           C  
HETATM   23  C21 UNL     1      -1.994  -1.561   1.062  1.00  0.00           C  
HETATM   24  H1  UNL     1      -5.663  -1.068  -2.769  1.00  0.00           H  
HETATM   25  H2  UNL     1      -5.925  -0.602  -1.061  1.00  0.00           H  
HETATM   26  H3  UNL     1      -5.353   0.621  -2.311  1.00  0.00           H  
HETATM   27  H4  UNL     1      -3.371  -1.532  -2.229  1.00  0.00           H  
HETATM   28  H5  UNL     1      -2.701   2.296   1.297  1.00  0.00           H  
HETATM   29  H6  UNL     1      -2.637   0.730   2.183  1.00  0.00           H  
HETATM   30  H7  UNL     1      -1.515   1.397  -0.602  1.00  0.00           H  
HETATM   31  H8  UNL     1      -0.281   0.880   2.064  1.00  0.00           H  
HETATM   32  H9  UNL     1       0.960   2.659   1.457  1.00  0.00           H  
HETATM   33  H10 UNL     1      -0.252   2.865   0.187  1.00  0.00           H  
HETATM   34  H11 UNL     1       0.959   1.789  -1.483  1.00  0.00           H  
HETATM   35  H12 UNL     1       1.979   3.001  -0.689  1.00  0.00           H  
HETATM   36  H13 UNL     1       3.920   1.890  -1.591  1.00  0.00           H  
HETATM   37  H14 UNL     1       4.958  -0.952   1.216  1.00  0.00           H  
HETATM   38  H15 UNL     1       4.912  -1.957  -0.245  1.00  0.00           H  
HETATM   39  H16 UNL     1       2.675  -1.772  -0.600  1.00  0.00           H  
HETATM   40  H17 UNL     1       2.862  -2.047   1.205  1.00  0.00           H  
HETATM   41  H18 UNL     1       3.552   0.922   2.019  1.00  0.00           H  
HETATM   42  H19 UNL     1       1.882   0.821   2.693  1.00  0.00           H  
HETATM   43  H20 UNL     1       2.968  -0.617   2.676  1.00  0.00           H  
HETATM   44  H21 UNL     1       0.554  -1.124   1.489  1.00  0.00           H  
HETATM   45  H22 UNL     1       1.130  -0.745  -1.447  1.00  0.00           H  
HETATM   46  H23 UNL     1       0.683  -2.180  -0.497  1.00  0.00           H  
HETATM   47  H24 UNL     1      -1.011  -0.281  -1.977  1.00  0.00           H  
HETATM   48  H25 UNL     1      -1.277  -1.993  -1.594  1.00  0.00           H  
HETATM   49  H26 UNL     1      -1.780  -1.116   2.048  1.00  0.00           H  
HETATM   50  H27 UNL     1      -3.032  -1.997   1.157  1.00  0.00           H  
HETATM   51  H28 UNL     1      -1.346  -2.440   0.842  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    3   27
CONECT    3    4   22
CONECT    4    5    5    6
CONECT    6    7   28   29
CONECT    7    8   22   30
CONECT    8    9   19   31
CONECT    9   10   32   33
CONECT   10   11   34   35
CONECT   11   12   12   17
CONECT   12   13   36
CONECT   13   14   14   15
CONECT   15   16   37   38
CONECT   16   17   39   40
CONECT   17   18   19
CONECT   18   41   42   43
CONECT   19   20   44
CONECT   20   21   45   46
CONECT   21   22   47   48
CONECT   22   23
CONECT   23   49   50   51
END

HMDB0252978
     RDKit          3D
E-Guggulsterone
 51 54  0  0  0  0  0  0  0  0999 V2000
   -5.2659   -0.4270   -1.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8959   -0.8180   -1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705   -0.3284   -0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7772    0.6518    0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9949    0.9606    0.5532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6034    1.1944    1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788    0.7850    0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1187    0.8150    0.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199    2.1270    0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    2.0054   -0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507    0.9882   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7140    1.0815   -0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532    0.1057   -0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8776    0.2556   -1.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4653   -1.0424    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9794   -1.3399    0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115   -0.0762    0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6372    0.2824    2.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.3841    0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -1.0820   -0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9444   -1.0234   -1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8937   -0.6185   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942   -1.5612    1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6635   -1.0679   -2.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9250   -0.6022   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3533    0.6213   -2.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3711   -1.5319   -2.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7006    2.2963    1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370    0.7303    2.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5149    1.3968   -0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2811    0.8797    2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9595    2.6595    1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2517    2.8649    0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9591    1.7892   -1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9792    3.0011   -0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9204    1.8898   -1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9580   -0.9519    1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116   -1.9569   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752   -1.7724   -0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622   -2.0474    1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5519    0.9223    2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8822    0.8213    2.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9681   -0.6171    2.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5540   -1.1237    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1299   -0.7454   -1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834   -2.1796   -0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0114   -0.2810   -1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2768   -1.9932   -1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799   -1.1158    2.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0324   -1.9972    1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455   -2.4404    0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22  3  1  0
 22  7  1  0
 19  8  1  0
 17 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Pregna-4,17-diene-3,16-dione, (17E)-isomer	MeSH
(Z)-Guggulsterone	MeSH
Pregna-4,17-diene-3,16-dione	MeSH
Pregna-4,17-diene-3,16-dione, (17Z)-isomer	MeSH
(e)-Guggulsterone	MeSH

Chemical Formula

C₂₁H₂₈O₂

Average Molecular Weight

312.453

Monoisotopic Molecular Weight

312.208930142

IUPAC Name

14-ethylidene-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,13-dione

Traditional Name

14-ethylidene-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,13-dione

CAS Registry Number

Not Available

SMILES

CC=C1C(=O)CC2C3CCC4=CC(=O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3

InChI Key

WDXRGPWQVHZTQJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Androstane steroids

Direct Parent

Androgens and derivatives

Alternative Parents

Substituents

Androgen-skeleton
Oxosteroid
16-oxosteroid
3-oxosteroid
3-oxo-delta-4-steroid
Delta-4-steroid
Cyclohexenone
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	3.85	ALOGPS
logP	4.25	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	19.04	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	93.61 m³·mol⁻¹	ChemAxon
Polarizability	36.89 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	208.696	30932474
DeepCCS	[M+Na]+	183.923	30932474
AllCCS	[M+H]+	179.4	32859911
AllCCS	[M+H-H2O]+	176.4	32859911
AllCCS	[M+NH4]+	182.3	32859911
AllCCS	[M+Na]+	183.1	32859911
AllCCS	[M-H]-	186.6	32859911
AllCCS	[M+Na-2H]-	186.8	32859911
AllCCS	[M+HCOO]-	187.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
E-Guggulsterone	CC=C1C(=O)CC2C3CCC4=CC(=O)CCC4(C)C3CCC12C	3828.7	Standard polar	33892256
E-Guggulsterone	CC=C1C(=O)CC2C3CCC4=CC(=O)CCC4(C)C3CCC12C	2670.9	Standard non polar	33892256
E-Guggulsterone	CC=C1C(=O)CC2C3CCC4=CC(=O)CCC4(C)C3CCC12C	2828.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
E-Guggulsterone,1TMS,isomer #1	CC=C1C(O[Si](C)(C)C)=CC2C3CCC4=CC(=O)CCC4(C)C3CCC12C	2863.2	Semi standard non polar	33892256
E-Guggulsterone,1TMS,isomer #1	CC=C1C(O[Si](C)(C)C)=CC2C3CCC4=CC(=O)CCC4(C)C3CCC12C	2685.4	Standard non polar	33892256
E-Guggulsterone,1TMS,isomer #1	CC=C1C(O[Si](C)(C)C)=CC2C3CCC4=CC(=O)CCC4(C)C3CCC12C	3183.7	Standard polar	33892256
E-Guggulsterone,1TMS,isomer #2	CC=C1C(=O)CC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	2845.6	Semi standard non polar	33892256
E-Guggulsterone,1TMS,isomer #2	CC=C1C(=O)CC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	2663.6	Standard non polar	33892256
E-Guggulsterone,1TMS,isomer #2	CC=C1C(=O)CC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	3147.7	Standard polar	33892256
E-Guggulsterone,2TMS,isomer #1	CC=C1C(O[Si](C)(C)C)=CC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	2863.8	Semi standard non polar	33892256
E-Guggulsterone,2TMS,isomer #1	CC=C1C(O[Si](C)(C)C)=CC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	2775.4	Standard non polar	33892256
E-Guggulsterone,2TMS,isomer #1	CC=C1C(O[Si](C)(C)C)=CC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	3245.5	Standard polar	33892256
E-Guggulsterone,1TBDMS,isomer #1	CC=C1C(O[Si](C)(C)C(C)(C)C)=CC2C3CCC4=CC(=O)CCC4(C)C3CCC12C	3095.0	Semi standard non polar	33892256
E-Guggulsterone,1TBDMS,isomer #1	CC=C1C(O[Si](C)(C)C(C)(C)C)=CC2C3CCC4=CC(=O)CCC4(C)C3CCC12C	2903.2	Standard non polar	33892256
E-Guggulsterone,1TBDMS,isomer #1	CC=C1C(O[Si](C)(C)C(C)(C)C)=CC2C3CCC4=CC(=O)CCC4(C)C3CCC12C	3342.5	Standard polar	33892256
E-Guggulsterone,1TBDMS,isomer #2	CC=C1C(=O)CC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	3070.0	Semi standard non polar	33892256
E-Guggulsterone,1TBDMS,isomer #2	CC=C1C(=O)CC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	2899.5	Standard non polar	33892256
E-Guggulsterone,1TBDMS,isomer #2	CC=C1C(=O)CC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	3298.7	Standard polar	33892256
E-Guggulsterone,2TBDMS,isomer #1	CC=C1C(O[Si](C)(C)C(C)(C)C)=CC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	3311.4	Semi standard non polar	33892256
E-Guggulsterone,2TBDMS,isomer #1	CC=C1C(O[Si](C)(C)C(C)(C)C)=CC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	3199.3	Standard non polar	33892256
E-Guggulsterone,2TBDMS,isomer #1	CC=C1C(O[Si](C)(C)C(C)(C)C)=CC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	3477.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - E-Guggulsterone GC-MS (Non-derivatized) - 70eV, Positive	splash10-008a-0980000000-b425cb8c06dbc7024a4e	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - E-Guggulsterone 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 - E-Guggulsterone 10V, Positive-QTOF	splash10-03di-0009000000-c4515ab754b4c6ec08d9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - E-Guggulsterone 20V, Positive-QTOF	splash10-03fr-0934000000-3f6dd71b67720fbd9025	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - E-Guggulsterone 40V, Positive-QTOF	splash10-052f-6900000000-1fc53b54592e0c17bb06	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - E-Guggulsterone 10V, Negative-QTOF	splash10-03di-0009000000-152b659b4891e36b54f3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - E-Guggulsterone 20V, Negative-QTOF	splash10-03di-0019000000-f1c91efafb7e3d33b093	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - E-Guggulsterone 40V, Negative-QTOF	splash10-053r-0094000000-5dd9af233f6fad773d1b	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53394010

PDB ID

Not Available

ChEBI ID

91934

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 E-Guggulsterone (HMDB0252978)

MOL for HMDB0252978 (E-Guggulsterone)

3D MOL for HMDB0252978 (E-Guggulsterone)

3D SDF for HMDB0252978 (E-Guggulsterone)

3D-SDF for HMDB0252978 (E-Guggulsterone)

PDB for HMDB0252978 (E-Guggulsterone)

3D PDB for HMDB0252978 (E-Guggulsterone)

SMILES for HMDB0252978 (E-Guggulsterone)

INCHI for HMDB0252978 (E-Guggulsterone)

Structure for HMDB0252978 (E-Guggulsterone)

3D Structure for HMDB0252978 (E-Guggulsterone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra