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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (24) Show 24 proteins XML

enzymes (24) Show 24 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-08-06 16:21:47 UTC

Update Date

2022-03-07 02:49:33 UTC

HMDB ID

HMDB0006769

Secondary Accession Numbers

HMDB06769

Metabolite Identification

Common Name

19-Hydroxytestosterone

Description

Indole-5,6-quinone belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Indole-5,6-quinone is a strong basic compound (based on its pKa). Indole-5,6-quinone exists in all living organisms, ranging from bacteria to humans. indole-5,6-quinone can be biosynthesized from 5,6-dihydroxyindole through the action of the enzyme tyrosinase. In humans, indole-5,6-quinone is involved in the metabolic disorder called hawkinsinuria. Outside of the human body, Indole-5,6-quinone has been detected, but not quantified in, milk (cow). This could make indole-5,6-quinone a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 02231220512D          

 25 28  0  0  1  0            999 V2000
   19.8721  -11.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8721  -12.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5865  -12.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3011  -12.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3011  -11.4367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5865  -11.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0155  -12.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7300  -12.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7300  -11.4367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.0155  -11.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4445  -11.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4445  -10.1991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.7300   -9.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0155  -10.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2291  -11.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7141  -10.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2291   -9.9442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1582  -12.6738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4840   -9.1597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5307   -9.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2692  -10.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7266  -10.6965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9980  -11.6452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4278  -11.6864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5406  -10.1053    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  2  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  2  0  0  0  0
 17 19  1  1  0  0  0
 12 20  1  1  0  0  0
  5 21  1  1  0  0  0
  9 22  1  1  0  0  0
 23 10  1  6  0  0  0
 24 11  1  6  0  0  0
 25 21  1  0  0  0  0
M  END

HMDB0006769
     RDKit          3D
19-Hydroxytestosterone
 50 53  0  0  0  0  0  0  0  0999 V2000
    2.9362   -0.5049    1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    0.5911    0.3440 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5841    1.5995    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1425    1.2860    1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921    0.5868   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4373   -0.5449   -0.3974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1847   -1.5123   -1.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737   -2.2150   -0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2774   -1.1454   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5433   -1.4436   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5803   -0.4624   -0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7349   -0.8106    0.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2306    0.9608   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672    1.2029   -0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9034    0.1741    0.2171 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3069    0.1884    1.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1986    1.4450    2.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6780    0.0844   -0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918   -0.7557   -1.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249    0.1457   -1.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    1.1824   -0.3885 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7295    1.3253    0.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0639   -0.5772    1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548   -0.2576    2.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5720   -1.5063    0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032    1.7692    2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498    2.5837    0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0109    0.7247    2.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3653    2.3018    1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4176    1.3411   -0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6234   -1.1228    0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6766   -1.0001   -2.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973   -2.2026   -1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7124   -3.0543   -1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254   -2.4915    0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8123   -2.4495   -0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7437    1.3823   -1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6753    1.4786    0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654    1.3109   -1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5132    2.1896   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044   -0.5342    2.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3565   -0.1293    1.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9550    2.0317    2.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4504    0.9778   -1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8619   -1.7101   -1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193   -0.9343   -2.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9562    0.7036   -2.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8347   -0.4233   -1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.1408   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4500    1.4273    1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 18  2  1  0
 21  2  1  0
 15  5  1  0
 15  9  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  1
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 10 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  6
 22 50  1  0
M  END


  Mrv0541 02231220512D          

 25 28  0  0  1  0            999 V2000
   19.8721  -11.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8721  -12.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5865  -12.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3011  -12.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3011  -11.4367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5865  -11.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0155  -12.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7300  -12.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7300  -11.4367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.0155  -11.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4445  -11.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4445  -10.1991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.7300   -9.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0155  -10.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2291  -11.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7141  -10.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2291   -9.9442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1582  -12.6738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4840   -9.1597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5307   -9.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2692  -10.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7266  -10.6965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9980  -11.6452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4278  -11.6864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5406  -10.1053    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  2  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  2  0  0  0  0
 17 19  1  1  0  0  0
 12 20  1  1  0  0  0
  5 21  1  1  0  0  0
  9 22  1  1  0  0  0
 23 10  1  6  0  0  0
 24 11  1  6  0  0  0
 25 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006769

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C12CC[C@H](O)[C@@]1(C)CCC1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12CO

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-17,20,22H,2-9,11H2,1H3/t14-,15?,16?,17-,18-,19+/m0/s1

> <INCHI_KEY>
YLTCTXBDDHSLCS-HRCCTRRKSA-N

> <FORMULA>
C19H28O3

> <MOLECULAR_WEIGHT>
304.4238

> <EXACT_MASS>
304.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.76937646918905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,10R,14S,15S)-14-hydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
2.084652141

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.184199496179385

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.73839920608356

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6232056268077709

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
86.2045

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,10R,14S,15S)-14-hydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006769
     RDKit          3D
19-Hydroxytestosterone
 50 53  0  0  0  0  0  0  0  0999 V2000
    2.9362   -0.5049    1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    0.5911    0.3440 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5841    1.5995    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1425    1.2860    1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921    0.5868   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4373   -0.5449   -0.3974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1847   -1.5123   -1.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737   -2.2150   -0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2774   -1.1454   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5433   -1.4436   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5803   -0.4624   -0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7349   -0.8106    0.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2306    0.9608   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672    1.2029   -0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9034    0.1741    0.2171 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3069    0.1884    1.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1986    1.4450    2.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6780    0.0844   -0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918   -0.7557   -1.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249    0.1457   -1.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    1.1824   -0.3885 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7295    1.3253    0.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0639   -0.5772    1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548   -0.2576    2.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5720   -1.5063    0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032    1.7692    2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498    2.5837    0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0109    0.7247    2.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3653    2.3018    1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4176    1.3411   -0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6234   -1.1228    0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6766   -1.0001   -2.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973   -2.2026   -1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7124   -3.0543   -1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254   -2.4915    0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8123   -2.4495   -0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7437    1.3823   -1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6753    1.4786    0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654    1.3109   -1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5132    2.1896   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044   -0.5342    2.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3565   -0.1293    1.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9550    2.0317    2.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4504    0.9778   -1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8619   -1.7101   -1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193   -0.9343   -2.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9562    0.7036   -2.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8347   -0.4233   -1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.1408   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4500    1.4273    1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 18  2  1  0
 21  2  1  0
 15  5  1  0
 15  9  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  1
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 10 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  6
 22 50  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      37.095 -21.349   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      37.095 -22.889   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      38.428 -23.659   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      39.762 -22.889   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      39.762 -21.349   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      38.428 -20.578   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      41.096 -23.659   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      42.429 -22.889   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      42.429 -21.349   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      41.096 -20.578   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      43.763 -20.578   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      43.763 -19.038   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      42.429 -18.268   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      41.096 -19.038   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      45.228 -21.054   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      46.133 -19.809   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      45.228 -18.563   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      35.762 -23.658   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      45.703 -17.098   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      43.924 -17.507   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      39.703 -19.505   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0      42.423 -19.967   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0      41.063 -21.738   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0      43.732 -21.815   0.000  0.00  0.00           H+0
HETATM   25  O   UNK     0      38.342 -18.863   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   21                                             
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   22                                             
CONECT   10    9    5   14   23                                             
CONECT   11    9   12   15   24                                             
CONECT   12   11   13   17   20                                             
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   19                                                  
CONECT   18    2                                                            
CONECT   19   17                                                            
CONECT   20   12                                                            
CONECT   21    5   25                                                       
CONECT   22    9                                                            
CONECT   23   10                                                            
CONECT   24   11                                                            
CONECT   25   21                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0006769
HETATM    1  C1  UNL     1       2.936  -0.505   1.206  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.434   0.591   0.344  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.584   1.599   1.006  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.142   1.286   1.164  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.492   0.587  -0.014  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.437  -0.545  -0.397  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.185  -1.512  -1.381  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.274  -2.215  -0.597  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.277  -1.145  -0.296  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.543  -1.444  -0.511  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.580  -0.462  -0.244  1.00  0.00           C  
HETATM   12  O1  UNL     1      -5.735  -0.811   0.040  1.00  0.00           O  
HETATM   13  C12 UNL     1      -4.231   0.961  -0.318  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.767   1.203  -0.488  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.903   0.174   0.217  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.307   0.188   1.684  1.00  0.00           C  
HETATM   17  O2  UNL     1      -2.199   1.445   2.270  1.00  0.00           O  
HETATM   18  C16 UNL     1       1.678   0.084  -0.893  1.00  0.00           C  
HETATM   19  C17 UNL     1       2.692  -0.756  -1.530  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.925   0.146  -1.465  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.631   1.182  -0.388  1.00  0.00           C  
HETATM   22  O3  UNL     1       4.730   1.325   0.438  1.00  0.00           O  
HETATM   23  H1  UNL     1       4.064  -0.577   1.216  1.00  0.00           H  
HETATM   24  H2  UNL     1       2.655  -0.258   2.268  1.00  0.00           H  
HETATM   25  H3  UNL     1       2.572  -1.506   0.991  1.00  0.00           H  
HETATM   26  H4  UNL     1       2.003   1.769   2.041  1.00  0.00           H  
HETATM   27  H5  UNL     1       1.750   2.584   0.494  1.00  0.00           H  
HETATM   28  H6  UNL     1       0.011   0.725   2.109  1.00  0.00           H  
HETATM   29  H7  UNL     1      -0.365   2.302   1.199  1.00  0.00           H  
HETATM   30  H8  UNL     1      -0.418   1.341  -0.857  1.00  0.00           H  
HETATM   31  H9  UNL     1       0.623  -1.123   0.533  1.00  0.00           H  
HETATM   32  H10 UNL     1      -0.677  -1.000  -2.231  1.00  0.00           H  
HETATM   33  H11 UNL     1       0.597  -2.203  -1.702  1.00  0.00           H  
HETATM   34  H12 UNL     1      -1.712  -3.054  -1.125  1.00  0.00           H  
HETATM   35  H13 UNL     1      -0.825  -2.491   0.390  1.00  0.00           H  
HETATM   36  H14 UNL     1      -3.812  -2.450  -0.898  1.00  0.00           H  
HETATM   37  H15 UNL     1      -4.744   1.382  -1.229  1.00  0.00           H  
HETATM   38  H16 UNL     1      -4.675   1.479   0.539  1.00  0.00           H  
HETATM   39  H17 UNL     1      -2.465   1.311  -1.556  1.00  0.00           H  
HETATM   40  H18 UNL     1      -2.513   2.190  -0.018  1.00  0.00           H  
HETATM   41  H19 UNL     1      -1.704  -0.534   2.277  1.00  0.00           H  
HETATM   42  H20 UNL     1      -3.357  -0.129   1.835  1.00  0.00           H  
HETATM   43  H21 UNL     1      -2.955   2.032   2.118  1.00  0.00           H  
HETATM   44  H22 UNL     1       1.450   0.978  -1.508  1.00  0.00           H  
HETATM   45  H23 UNL     1       2.862  -1.710  -1.016  1.00  0.00           H  
HETATM   46  H24 UNL     1       2.419  -0.934  -2.608  1.00  0.00           H  
HETATM   47  H25 UNL     1       3.956   0.704  -2.422  1.00  0.00           H  
HETATM   48  H26 UNL     1       4.835  -0.423  -1.252  1.00  0.00           H  
HETATM   49  H27 UNL     1       3.279   2.141  -0.822  1.00  0.00           H  
HETATM   50  H28 UNL     1       4.450   1.427   1.386  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   18   21
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   15   30
CONECT    6    7   18   31
CONECT    7    8   32   33
CONECT    8    9   34   35
CONECT    9   10   10   15
CONECT   10   11   36
CONECT   11   12   12   13
CONECT   13   14   37   38
CONECT   14   15   39   40
CONECT   15   16
CONECT   16   17   41   42
CONECT   17   43
CONECT   18   19   44
CONECT   19   20   45   46
CONECT   20   21   47   48
CONECT   21   22   49
CONECT   22   50
END

HMDB0006769
     RDKit          3D
19-Hydroxytestosterone
 50 53  0  0  0  0  0  0  0  0999 V2000
    2.9362   -0.5049    1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    0.5911    0.3440 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5841    1.5995    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1425    1.2860    1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921    0.5868   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4373   -0.5449   -0.3974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1847   -1.5123   -1.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737   -2.2150   -0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2774   -1.1454   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5433   -1.4436   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5803   -0.4624   -0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7349   -0.8106    0.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2306    0.9608   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672    1.2029   -0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9034    0.1741    0.2171 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3069    0.1884    1.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1986    1.4450    2.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6780    0.0844   -0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918   -0.7557   -1.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249    0.1457   -1.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    1.1824   -0.3885 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7295    1.3253    0.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0639   -0.5772    1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548   -0.2576    2.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5720   -1.5063    0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032    1.7692    2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498    2.5837    0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0109    0.7247    2.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3653    2.3018    1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4176    1.3411   -0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6234   -1.1228    0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6766   -1.0001   -2.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973   -2.2026   -1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7124   -3.0543   -1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254   -2.4915    0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8123   -2.4495   -0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7437    1.3823   -1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6753    1.4786    0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654    1.3109   -1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5132    2.1896   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044   -0.5342    2.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3565   -0.1293    1.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9550    2.0317    2.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4504    0.9778   -1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8619   -1.7101   -1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193   -0.9343   -2.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9562    0.7036   -2.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8347   -0.4233   -1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.1408   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4500    1.4273    1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 18  2  1  0
 21  2  1  0
 15  5  1  0
 15  9  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  1
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 10 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  6
 22 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1H-Indole-5,6-dione	HMDB
Indole-5,6 quinone	HMDB
17beta,19-Dihydroxyandrost-4-en-3-one	HMDB

Chemical Formula

C₁₉H₂₈O₃

Average Molecular Weight

304.4238

Monoisotopic Molecular Weight

304.203844762

IUPAC Name

(2S,10R,14S,15S)-14-hydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

Traditional Name

(2S,10R,14S,15S)-14-hydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

CAS Registry Number

2126-37-6

SMILES

[H]C12CC[C@H](O)[C@@]1(C)CCC1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12CO

InChI Identifier

InChI=1S/C19H28O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-17,20,22H,2-9,11H2,1H3/t14-,15?,16?,17-,18-,19+/m0/s1

InChI Key

YLTCTXBDDHSLCS-HRCCTRRKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Not Available

Direct Parent

Indoles and derivatives

Alternative Parents

Substituents

Indole or derivatives
Pyrrole
Vinylogous amide
Heteroaromatic compound
Ketone
Cyclic ketone
Azacycle
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

quinone (CHEBI:27406 )
indoledione (CHEBI:27406 )
an alkaloid (CPD-12373 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0006769)
Membrane (HMDB: HMDB0006769)

Biofluid or Excreta

Urine (HMDB: HMDB0006769)

Tissue substructure

Hepatic tissue (HMDB: HMDB0006769)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0006769)

Source

Endogenous

Endogenous (HMDB: HMDB0006769)

Plant

Animal

Animal (HMDB: HMDB0006769)

Exogenous

Food

Food (HMDB: HMDB0006769)

Nut

Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Mixed nuts (FooDB: FOOD00771)
Macadamia nut (FooDB: FOOD00525)
Black walnut (FooDB: FOOD00093)
Japanese chestnut (FooDB: FOOD00385)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Common walnut (FooDB: FOOD00094)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)
Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Peanut (FooDB: FOOD00016)
Hazelnut (FooDB: FOOD00376)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)

Herbs and Spices (FooDB: FOOD00866)

Cereal and cereal product

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Other bread

Other bread (FooDB: FOOD00269)

Aquatic origin

Mollusk

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)
Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)

Onion-family vegetable

Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Red onion (FooDB: FOOD00962)
Green onion (FooDB: FOOD00963)
Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)

Fruit vegetable

Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)
Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)

Root vegetable

Leaf vegetable

Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)
Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Lambsquarters (FooDB: FOOD00394)
Jute (FooDB: FOOD00389)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)

Brassicas (FooDB: FOOD00857)

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Bean

Pulses (FooDB: FOOD00867)

Lentil

Lentils (FooDB: FOOD00098)

Gourd

Yellow zucchini (FooDB: FOOD00876)
Green zucchini (FooDB: FOOD00875)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Fruit

Tropical fruit

Berry

Muscadine grape (FooDB: FOOD00203)
Alaska blueberry (FooDB: FOOD00380)
Salmonberry (FooDB: FOOD00456)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black raspberry (FooDB: FOOD00163)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Rowanberry (FooDB: FOOD00176)
Sparkleberry (FooDB: FOOD00190)
Lowbush blueberry (FooDB: FOOD00189)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Elliott's blueberry (FooDB: FOOD00210)
Bayberry (FooDB: FOOD00209)
Canada blueberry (FooDB: FOOD00211)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Bog bilberry (FooDB: FOOD00212)
Cascade huckleberry (FooDB: FOOD00220)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Bilberry (FooDB: FOOD00193)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Strawberry guava (FooDB: FOOD00482)
Common grape (FooDB: FOOD00204)
Red raspberry (FooDB: FOOD00162)
Black mulberry (FooDB: FOOD00117)

Drupe

Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)
Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sweet cherry (FooDB: FOOD00145)
Sour cherry (FooDB: FOOD00146)

Citrus

Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)
Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)

Pome

Other fruit

Jujube (FooDB: FOOD00388)
Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)

Fruits (FooDB: FOOD00871)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Animal origin

Lagomorph

Poultry

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

Bovine

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

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)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Process

Role

Biological role

Membrane stabilizer (HMDB: HMDB0006769)

Molecular messenger

Signaling molecule (HMDB: HMDB0006769)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0006769)

Emulsifier (HMDB: HMDB0006769)

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	0.064 g/L	ALOGPS
logP	1.93	ALOGPS
logP	2.08	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	18.74	ChemAxon
pKa (Strongest Basic)	-0.62	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	86.2 m³·mol⁻¹	ChemAxon
Polarizability	34.77 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
DarkChem	[M+H]+	169.699	31661259
DarkChem	[M-H]-	165.189	31661259
DeepCCS	[M-2H]-	206.352	30932474
DeepCCS	[M+Na]+	180.733	30932474
AllCCS	[M+H]+	175.9	32859911
AllCCS	[M+H-H2O]+	172.9	32859911
AllCCS	[M+NH4]+	178.6	32859911
AllCCS	[M+Na]+	179.4	32859911
AllCCS	[M-H]-	180.1	32859911
AllCCS	[M+Na-2H]-	180.2	32859911
AllCCS	[M+HCOO]-	180.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
19-Hydroxytestosterone	[H]C12CC[C@H](O)[C@@]1(C)CCC1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12CO	3289.7	Standard polar	33892256
19-Hydroxytestosterone	[H]C12CC[C@H](O)[C@@]1(C)CCC1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12CO	2769.9	Standard non polar	33892256
19-Hydroxytestosterone	[H]C12CC[C@H](O)[C@@]1(C)CCC1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12CO	3055.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
19-Hydroxytestosterone,1TMS,isomer #1	C[C@]12CCC3[C@@H](CCC4=CC(=O)CC[C@@]43CO)C1CC[C@@H]2O[Si](C)(C)C	2942.2	Semi standard non polar	33892256
19-Hydroxytestosterone,1TMS,isomer #2	C[C@]12CCC3[C@@H](CCC4=CC(=O)CC[C@@]43CO[Si](C)(C)C)C1CC[C@@H]2O	2906.4	Semi standard non polar	33892256
19-Hydroxytestosterone,1TMS,isomer #3	C[C@]12CCC3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43CO)C1CC[C@@H]2O	2827.2	Semi standard non polar	33892256
19-Hydroxytestosterone,2TMS,isomer #1	C[C@]12CCC3[C@@H](CCC4=CC(=O)CC[C@@]43CO[Si](C)(C)C)C1CC[C@@H]2O[Si](C)(C)C	2933.9	Semi standard non polar	33892256
19-Hydroxytestosterone,2TMS,isomer #2	C[C@]12CCC3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43CO)C1CC[C@@H]2O[Si](C)(C)C	2852.6	Semi standard non polar	33892256
19-Hydroxytestosterone,2TMS,isomer #3	C[C@]12CCC3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43CO[Si](C)(C)C)C1CC[C@@H]2O	2838.9	Semi standard non polar	33892256
19-Hydroxytestosterone,3TMS,isomer #1	C[C@]12CCC3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43CO[Si](C)(C)C)C1CC[C@@H]2O[Si](C)(C)C	2815.2	Semi standard non polar	33892256
19-Hydroxytestosterone,3TMS,isomer #1	C[C@]12CCC3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43CO[Si](C)(C)C)C1CC[C@@H]2O[Si](C)(C)C	2950.4	Standard non polar	33892256
19-Hydroxytestosterone,3TMS,isomer #1	C[C@]12CCC3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43CO[Si](C)(C)C)C1CC[C@@H]2O[Si](C)(C)C	3194.0	Standard polar	33892256
19-Hydroxytestosterone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1CCC2[C@@H]3CCC4=CC(=O)CC[C@]4(CO)C3CC[C@@]21C	3216.5	Semi standard non polar	33892256
19-Hydroxytestosterone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@]12CCC(=O)C=C1CC[C@@H]1C2CC[C@@]2(C)C1CC[C@@H]2O	3174.0	Semi standard non polar	33892256
19-Hydroxytestosterone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(CO)C(=C1)CC[C@@H]1C2CC[C@@]2(C)C1CC[C@@H]2O	3114.8	Semi standard non polar	33892256
19-Hydroxytestosterone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@]12CCC(=O)C=C1CC[C@@H]1C2CC[C@@]2(C)C1CC[C@@H]2O[Si](C)(C)C(C)(C)C	3453.1	Semi standard non polar	33892256
19-Hydroxytestosterone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(CO)C(=C1)CC[C@@H]1C2CC[C@@]2(C)C1CC[C@@H]2O[Si](C)(C)C(C)(C)C	3379.2	Semi standard non polar	33892256
19-Hydroxytestosterone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@]12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CC[C@@H]1C2CC[C@@]2(C)C1CC[C@@H]2O	3316.1	Semi standard non polar	33892256
19-Hydroxytestosterone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@]12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CC[C@@H]1C2CC[C@@]2(C)C1CC[C@@H]2O[Si](C)(C)C(C)(C)C	3539.5	Semi standard non polar	33892256
19-Hydroxytestosterone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@]12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CC[C@@H]1C2CC[C@@]2(C)C1CC[C@@H]2O[Si](C)(C)C(C)(C)C	3631.7	Standard non polar	33892256
19-Hydroxytestosterone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@]12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CC[C@@H]1C2CC[C@@]2(C)C1CC[C@@H]2O[Si](C)(C)C(C)(C)C	3483.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxytestosterone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00g0-0190000000-6e4fc7b300ad16c455cd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxytestosterone GC-MS (2 TMS) - 70eV, Positive	splash10-001i-1203900000-4f90d6dd0388b3a16017	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxytestosterone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxytestosterone 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 - 19-Hydroxytestosterone 10V, Positive-QTOF	splash10-052r-0093000000-e6de474519f1a50b8a29	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Hydroxytestosterone 20V, Positive-QTOF	splash10-0670-0090000000-e998b159f6f17e76d6ff	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Hydroxytestosterone 40V, Positive-QTOF	splash10-0550-3590000000-c2362be82382a74f0ccb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Hydroxytestosterone 10V, Negative-QTOF	splash10-0udi-0059000000-22c9035dbc2909953680	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Hydroxytestosterone 20V, Negative-QTOF	splash10-0zmr-0094000000-a86f4275aef3909e642b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Hydroxytestosterone 40V, Negative-QTOF	splash10-05fs-0090000000-a227eb144908c8f752ba	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Hydroxytestosterone 10V, Positive-QTOF	splash10-0a4i-0019000000-96c876787125565560bb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Hydroxytestosterone 20V, Positive-QTOF	splash10-0a6r-0892000000-64923385891f1c2ddf28	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Hydroxytestosterone 40V, Positive-QTOF	splash10-0a4i-0900000000-9b70a6d7d0da7c6a6b3d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Hydroxytestosterone 10V, Negative-QTOF	splash10-0udi-0019000000-28d038f60bc762557a4d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Hydroxytestosterone 20V, Negative-QTOF	splash10-0udi-0039000000-b8ab70909d16db966311	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Hydroxytestosterone 40V, Negative-QTOF	splash10-0ab9-0090000000-21047d70207f0666ac31	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Androgen and Estrogen Metabolism
17-Beta Hydroxysteroid Dehydrogenase III Deficiency		Not Available
Aromatase deficiency		Not Available

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

FDB024077

KNApSAcK ID

Not Available

Chemspider ID

389600

KEGG Compound ID

C05579

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Indole-5,6-quinone

METLIN ID

Not Available

PubChem Compound

440728

PDB ID

Not Available

ChEBI ID

27406

Food Biomarker Ontology

Not Available

VMH ID

M03163

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Only showing the first 10 proteins. There are 24 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Cytochrome P450 3A4

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:: CYP3A4
Uniprot ID:: P08684
Molecular weight:: 57255.585

Enzyme Details

2. Cytochrome P450 2C9

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. This enzyme contributes to the wide pharmacokinetics variability of the metabolism of drugs such as S-warfarin, diclofenac, phenytoin, tolbutamide and losartan.
Gene Name:: CYP2C9
Uniprot ID:: P11712
Molecular weight:: 55627.365

Enzyme Details

3. Cytochrome P450 2C19

General function:: Involved in monooxygenase activity
Specific function:: Responsible for the metabolism of a number of therapeutic agents such as the anticonvulsant drug S-mephenytoin, omeprazole, proguanil, certain barbiturates, diazepam, propranolol, citalopram and imipramine.
Gene Name:: CYP2C19
Uniprot ID:: P33261
Molecular weight:: 55944.565

Enzyme Details

4. Cytochrome P450 2E1

General function:: Involved in monooxygenase activity
Specific function:: Metabolizes several precarcinogens, drugs, and solvents to reactive metabolites. Inactivates a number of drugs and xenobiotics and also bioactivates many xenobiotic substrates to their hepatotoxic or carcinogenic forms.
Gene Name:: CYP2E1
Uniprot ID:: P05181
Molecular weight:: 56848.42

Enzyme Details

5. Cytochrome P450 3A43

General function:: Involved in monooxygenase activity
Specific function:: Exhibits low testosterone 6-beta-hydroxylase activity.
Gene Name:: CYP3A43
Uniprot ID:: Q9HB55
Molecular weight:: 57756.285

Enzyme Details

6. Cytochrome P450 1B1

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Participates in the metabolism of an as-yet-unknown biologically active molecule that is a participant in eye development.
Gene Name:: CYP1B1
Uniprot ID:: Q16678
Molecular weight:: 60845.33

Enzyme Details

7. Cytochrome P450 2C18

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics.
Gene Name:: CYP2C18
Uniprot ID:: P33260
Molecular weight:: 55710.075

Enzyme Details

8. Cytochrome P450 2F1

General function:: Secondary metabolites biosynthesis, transport and catabolism
Specific function:: May be involved in the metabolism of various pneumotoxicants including naphthalene. Is able to dealkylate ethoxycoumarin, propoxycoumarin, and pentoxyresorufin but possesses no activity toward ethoxyresorufin and only trace dearylation activity toward benzyloxyresorufin. Bioactivates 3-methylindole (3MI) by dehydrogenation to the putative electrophile 3-methylene-indolenine.
Gene Name:: CYP2F1
Uniprot ID:: P24903
Molecular weight:: 55500.64

Enzyme Details

9. Cytochrome P450 4X1

General function:: Involved in monooxygenase activity
Specific function:: Not Available
Gene Name:: CYP4X1
Uniprot ID:: Q8N118
Molecular weight:: 58874.62

Enzyme Details

10. Cytochrome P450 2B6

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,4-cineole 2-exo-monooxygenase.
Gene Name:: CYP2B6
Uniprot ID:: P20813
Molecular weight:: 56277.81

Only showing the first 10 proteins. There are 24 proteins in total.

Show all enzymes and transporters

Showing metabocard for 19-Hydroxytestosterone (HMDB0006769)

MOL for HMDB0006769 (19-Hydroxytestosterone)

3D MOL for HMDB0006769 (19-Hydroxytestosterone)

3D SDF for HMDB0006769 (19-Hydroxytestosterone)

3D-SDF for HMDB0006769 (19-Hydroxytestosterone)

PDB for HMDB0006769 (19-Hydroxytestosterone)

3D PDB for HMDB0006769 (19-Hydroxytestosterone)

SMILES for HMDB0006769 (19-Hydroxytestosterone)

INCHI for HMDB0006769 (19-Hydroxytestosterone)

Structure for HMDB0006769 (19-Hydroxytestosterone)

3D Structure for HMDB0006769 (19-Hydroxytestosterone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes