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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2007-04-12 20:05:47 UTC

Update Date

2021-09-14 15:40:23 UTC

HMDB ID

HMDB0006001

Secondary Accession Numbers

HMDB06001

Metabolite Identification

Common Name

3'-Hydroxystanozolol

Description

3'-Hydroxystanozolol is a metabolite of stanozolol. Stanozolol has the potential for misuse as an anabolic steroid in horse racing. Stanozolol is an anabolic steroid illicitly used for growth promoting purposes in animal production. For reasons of public health the use of anabolic steroids as growth promoters is officially banned in Europe in animals intended for consumption. Stanozolol is a synthetic anabolic androgenic steroid often abused in sports to enhance performance. Doping control screening for the analysis of anabolic steroids in human urine or the detection of anabolic steroid residues in cattle's urine is achieved using liquid and gas chromatography time-of-flight mass spectrometry, liquid chromatography-tandem mass spectrometry or through a combination of liquid chromatography/tandem mass spectrometry and gas chromatography/mass spectrometry. Androgenic anabolic steroids are defined as natural, synthetic or semi-synthetic drugs chemicals derived from testosterone, used with the aim to improve physical performance by increasing both muscle strength and mass. Despite their reported toxicological effects on the cardiovascular, hepatic and neuro-endocrine systems, the AAS have been extensively used in sports activities.

Structure

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


  Mrv0541 02231220312D          

 29 33  0  0  1  0            999 V2000
    7.4251   -8.1904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5422   -6.8386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -6.8386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6675   -5.6558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2094   -4.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1481   -5.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5549   -5.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1109   -6.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8366   -5.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5250   -4.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5585   -7.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4596   -6.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9727   -6.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0309   -4.8710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7711   -6.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3124   -5.9961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8860   -6.0817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2470   -7.3597    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8206   -7.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6239   -6.4506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9849   -7.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6734   -7.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2630   -5.1725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1975   -6.5362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5286   -7.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0526   -7.7468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8046   -4.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0989   -4.1052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9103   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 23  5  1  1  0  0  0
 24  6  1  1  0  0  0
  7 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 23  1  0  0  0  0
 11 19  1  0  0  0  0
 11 18  1  0  0  0  0
 12 24  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 23  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 23  1  0  0  0  0
 17 20  1  0  0  0  0
 17 24  1  0  0  0  0
 18 24  1  0  0  0  0
 18 21  1  0  0  0  0
 19 26  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 25 26  1  0  0  0  0
 14 27  1  6  0  0  0
 14 28  1  1  0  0  0
 20  4  1  1  0  0  0
 17  3  1  6  0  0  0
 16  2  1  6  0  0  0
 18  1  1  6  0  0  0
 29 13  2  0  0  0  0
M  END

HMDB0006001
     RDKit          3D
3'-Hydroxystanozolol
 57 61  0  0  0  0  0  0  0  0999 V2000
    1.2782   -1.8459    0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5888   -0.5362   -0.0667 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4554   -0.7280   -1.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8609   -0.3445   -1.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4214   -0.0949    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7089    0.2218   -0.1325 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9538    0.1771   -1.4299 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500   -0.1687   -2.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7039   -0.3109   -3.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5556   -0.2163    1.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2383    0.4171    0.8728 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4012    0.8314    2.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1502    1.5012    1.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5714    0.4961    0.6645 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3008    0.1228   -0.5459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4220   -0.6299   -1.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7801   -1.1179   -1.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769   -0.3883   -0.2898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8388   -1.2180    0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8409    0.9103    0.0574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8266    1.6257    0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0911    1.4487    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8897    0.1577   -0.7592 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9290    0.3991   -2.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9434   -0.6878   -0.4359 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190   -2.1326    0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579   -1.7862    1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9552   -2.6375    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0406   -0.2326   -2.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457   -1.8159   -1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3851    0.4606    0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8916    0.3887   -1.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4251   -1.2956    1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9847    0.2855    2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981    1.3372    0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546   -0.0215    2.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0003    1.5505    2.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4857    2.3276    0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950    1.8996    2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6353   -0.4574    1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229    1.1153   -0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4691   -0.0392   -2.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201   -1.5183   -1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7249   -2.2004   -0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881   -1.1758   -2.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5578   -0.7374    1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2626   -2.1619    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9211   -1.5362    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117    1.4373   -0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083    1.2513    1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6277    2.7306    0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9992    1.4443    0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0517    2.2876   -0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9739    0.7764   -2.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6980    1.1924   -2.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3006   -0.5076   -2.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6192   -0.2504    0.1418 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  1
 11  2  1  0
 20 14  1  0
 15  2  1  0
 23 18  1  0
  8  4  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  6 31  1  0
  7 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  6
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  1
 15 41  1  6
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  6
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
M  END


  Mrv0541 02231220312D          

 29 33  0  0  1  0            999 V2000
    7.4251   -8.1904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5422   -6.8386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -6.8386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6675   -5.6558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2094   -4.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1481   -5.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5549   -5.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1109   -6.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8366   -5.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5250   -4.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5585   -7.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4596   -6.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9727   -6.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0309   -4.8710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7711   -6.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3124   -5.9961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8860   -6.0817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2470   -7.3597    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8206   -7.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6239   -6.4506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9849   -7.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6734   -7.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2630   -5.1725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1975   -6.5362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5286   -7.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0526   -7.7468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8046   -4.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0989   -4.1052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9103   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 23  5  1  1  0  0  0
 24  6  1  1  0  0  0
  7 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 23  1  0  0  0  0
 11 19  1  0  0  0  0
 11 18  1  0  0  0  0
 12 24  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 23  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 23  1  0  0  0  0
 17 20  1  0  0  0  0
 17 24  1  0  0  0  0
 18 24  1  0  0  0  0
 18 21  1  0  0  0  0
 19 26  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 25 26  1  0  0  0  0
 14 27  1  6  0  0  0
 14 28  1  1  0  0  0
 20  4  1  1  0  0  0
 17  3  1  6  0  0  0
 16  2  1  6  0  0  0
 18  1  1  6  0  0  0
 29 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006001

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC3=C(C[C@]12C)C(=O)NN3

> <INCHI_IDENTIFIER>
InChI=1S/C21H32N2O2/c1-19-11-14-17(22-23-18(14)24)10-12(19)4-5-13-15(19)6-8-20(2)16(13)7-9-21(20,3)25/h12-13,15-16,25H,4-11H2,1-3H3,(H2,22,23,24)/t12-,13+,15-,16-,19-,20-,21-/m0/s1

> <INCHI_KEY>
SWPAIUOYLTYQKK-YEZTZDHTSA-N

> <FORMULA>
C21H32N2O2

> <MOLECULAR_WEIGHT>
344.491

> <EXACT_MASS>
344.246378278

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.0650876411583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,10S,13R,14S,17S,18S)-17-hydroxy-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁸]icos-4(8)-en-5-one

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.4977989279999995

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.508314143020279

> <JCHEM_PKA_STRONGEST_BASIC>
2.326000493361026

> <JCHEM_POLAR_SURFACE_AREA>
61.36

> <JCHEM_REFRACTIVITY>
109.13449999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,10S,13R,14S,17S,18S)-17-hydroxy-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁸]icos-4(8)-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006001
     RDKit          3D
3'-Hydroxystanozolol
 57 61  0  0  0  0  0  0  0  0999 V2000
    1.2782   -1.8459    0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5888   -0.5362   -0.0667 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4554   -0.7280   -1.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8609   -0.3445   -1.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4214   -0.0949    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7089    0.2218   -0.1325 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9538    0.1771   -1.4299 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500   -0.1687   -2.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7039   -0.3109   -3.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5556   -0.2163    1.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2383    0.4171    0.8728 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4012    0.8314    2.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1502    1.5012    1.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5714    0.4961    0.6645 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3008    0.1228   -0.5459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4220   -0.6299   -1.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7801   -1.1179   -1.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769   -0.3883   -0.2898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8388   -1.2180    0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8409    0.9103    0.0574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8266    1.6257    0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0911    1.4487    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8897    0.1577   -0.7592 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9290    0.3991   -2.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9434   -0.6878   -0.4359 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190   -2.1326    0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579   -1.7862    1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9552   -2.6375    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0406   -0.2326   -2.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457   -1.8159   -1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3851    0.4606    0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8916    0.3887   -1.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4251   -1.2956    1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9847    0.2855    2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981    1.3372    0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546   -0.0215    2.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0003    1.5505    2.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4857    2.3276    0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950    1.8996    2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6353   -0.4574    1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229    1.1153   -0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4691   -0.0392   -2.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201   -1.5183   -1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7249   -2.2004   -0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881   -1.1758   -2.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5578   -0.7374    1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2626   -2.1619    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9211   -1.5362    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117    1.4373   -0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083    1.2513    1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6277    2.7306    0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9992    1.4443    0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0517    2.2876   -0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9739    0.7764   -2.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6980    1.1924   -2.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3006   -0.5076   -2.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6192   -0.2504    0.1418 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  1
 11  2  1  0
 20 14  1  0
 15  2  1  0
 23 18  1  0
  8  4  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  6 31  1  0
  7 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  6
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  1
 15 41  1  6
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  6
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  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  H   UNK     0      13.860 -15.289   0.000  0.00  0.00           H+0
HETATM    2  H   UNK     0      17.812 -12.765   0.000  0.00  0.00           H+0
HETATM    3  H   UNK     0      14.844 -12.765   0.000  0.00  0.00           H+0
HETATM    4  H   UNK     0      16.179 -10.557   0.000  0.00  0.00           H+0
HETATM    5  C   UNK     0      17.191  -7.884   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.343 -10.664   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.702 -10.282   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.874 -11.580   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.628  -9.815   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.913  -8.967   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.243 -14.587   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.058 -11.512   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.282 -11.973   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.724  -9.093   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.773 -12.361   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.383 -11.193   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.721 -11.353   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.528 -13.738   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.865 -13.898   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.098 -12.041   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.905 -14.427   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.190 -13.578   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.291  -9.655   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.435 -12.201   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       8.453 -13.271   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       9.432 -14.461   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      20.169  -8.516   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      18.851  -7.663   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.166 -10.780   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4   20                                                            
CONECT    5   23                                                            
CONECT    6   24                                                            
CONECT    7   14    8                                                       
CONECT    8    7   16                                                       
CONECT    9   17   10                                                       
CONECT   10    9   23                                                       
CONECT   11   19   18                                                       
CONECT   12   24   15                                                       
CONECT   13   15   25   29                                                  
CONECT   14    7   23   27   28                                             
CONECT   15   12   13   19                                                  
CONECT   16    8   20   23    2                                             
CONECT   17    9   20   24    3                                             
CONECT   18   11   24   21    1                                             
CONECT   19   11   15   26                                                  
CONECT   20   16   17   22    4                                             
CONECT   21   18   22                                                       
CONECT   22   20   21                                                       
CONECT   23    5   10   14   16                                             
CONECT   24    6   12   17   18                                             
CONECT   25   13   26                                                       
CONECT   26   19   25                                                       
CONECT   27   14                                                            
CONECT   28   14                                                            
CONECT   29   13                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

COMPND    HMDB0006001
HETATM    1  C1  UNL     1       1.278  -1.846   0.626  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.589  -0.536  -0.067  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.455  -0.728  -1.276  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.861  -0.344  -1.124  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.421  -0.095   0.103  1.00  0.00           C  
HETATM    6  N1  UNL     1       5.709   0.222  -0.132  1.00  0.00           N  
HETATM    7  N2  UNL     1       5.954   0.177  -1.430  1.00  0.00           N  
HETATM    8  C6  UNL     1       4.850  -0.169  -2.113  1.00  0.00           C  
HETATM    9  O1  UNL     1       4.704  -0.311  -3.355  1.00  0.00           O  
HETATM   10  C7  UNL     1       3.556  -0.216   1.302  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.238   0.417   0.873  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.401   0.831   2.037  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.150   1.501   1.486  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.571   0.496   0.665  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.301   0.123  -0.546  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.422  -0.630  -1.584  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.780  -1.118  -1.288  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.577  -0.388  -0.290  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.839  -1.218   0.948  1.00  0.00           C  
HETATM   20  C17 UNL     1      -1.841   0.910   0.057  1.00  0.00           C  
HETATM   21  C18 UNL     1      -2.827   1.626   0.871  1.00  0.00           C  
HETATM   22  C19 UNL     1      -4.091   1.449   0.021  1.00  0.00           C  
HETATM   23  C20 UNL     1      -3.890   0.158  -0.759  1.00  0.00           C  
HETATM   24  C21 UNL     1      -3.929   0.399  -2.248  1.00  0.00           C  
HETATM   25  O2  UNL     1      -4.943  -0.688  -0.436  1.00  0.00           O  
HETATM   26  H1  UNL     1       0.219  -2.133   0.455  1.00  0.00           H  
HETATM   27  H2  UNL     1       1.458  -1.786   1.717  1.00  0.00           H  
HETATM   28  H3  UNL     1       1.955  -2.638   0.201  1.00  0.00           H  
HETATM   29  H4  UNL     1       2.041  -0.233  -2.184  1.00  0.00           H  
HETATM   30  H5  UNL     1       2.446  -1.816  -1.528  1.00  0.00           H  
HETATM   31  H6  UNL     1       6.385   0.461   0.610  1.00  0.00           H  
HETATM   32  H7  UNL     1       6.892   0.389  -1.829  1.00  0.00           H  
HETATM   33  H8  UNL     1       3.425  -1.296   1.495  1.00  0.00           H  
HETATM   34  H9  UNL     1       3.985   0.286   2.190  1.00  0.00           H  
HETATM   35  H10 UNL     1       2.498   1.337   0.303  1.00  0.00           H  
HETATM   36  H11 UNL     1       1.055  -0.021   2.656  1.00  0.00           H  
HETATM   37  H12 UNL     1       2.000   1.550   2.640  1.00  0.00           H  
HETATM   38  H13 UNL     1       0.486   2.328   0.803  1.00  0.00           H  
HETATM   39  H14 UNL     1      -0.495   1.900   2.275  1.00  0.00           H  
HETATM   40  H15 UNL     1      -0.635  -0.457   1.259  1.00  0.00           H  
HETATM   41  H16 UNL     1       0.623   1.115  -0.954  1.00  0.00           H  
HETATM   42  H17 UNL     1      -0.469  -0.039  -2.549  1.00  0.00           H  
HETATM   43  H18 UNL     1       0.220  -1.518  -1.867  1.00  0.00           H  
HETATM   44  H19 UNL     1      -1.725  -2.200  -0.961  1.00  0.00           H  
HETATM   45  H20 UNL     1      -2.388  -1.176  -2.240  1.00  0.00           H  
HETATM   46  H21 UNL     1      -2.558  -0.737   1.879  1.00  0.00           H  
HETATM   47  H22 UNL     1      -2.263  -2.162   0.855  1.00  0.00           H  
HETATM   48  H23 UNL     1      -3.921  -1.536   0.993  1.00  0.00           H  
HETATM   49  H24 UNL     1      -1.712   1.437  -0.912  1.00  0.00           H  
HETATM   50  H25 UNL     1      -3.008   1.251   1.874  1.00  0.00           H  
HETATM   51  H26 UNL     1      -2.628   2.731   0.978  1.00  0.00           H  
HETATM   52  H27 UNL     1      -4.999   1.444   0.619  1.00  0.00           H  
HETATM   53  H28 UNL     1      -4.052   2.288  -0.725  1.00  0.00           H  
HETATM   54  H29 UNL     1      -2.974   0.776  -2.649  1.00  0.00           H  
HETATM   55  H30 UNL     1      -4.698   1.192  -2.435  1.00  0.00           H  
HETATM   56  H31 UNL     1      -4.301  -0.508  -2.769  1.00  0.00           H  
HETATM   57  H32 UNL     1      -5.619  -0.250   0.142  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   11   15
CONECT    3    4   29   30
CONECT    4    5    5    8
CONECT    5    6   10
CONECT    6    7   31
CONECT    7    8   32
CONECT    8    9    9
CONECT   10   11   33   34
CONECT   11   12   35
CONECT   12   13   36   37
CONECT   13   14   38   39
CONECT   14   15   20   40
CONECT   15   16   41
CONECT   16   17   42   43
CONECT   17   18   44   45
CONECT   18   19   20   23
CONECT   19   46   47   48
CONECT   20   21   49
CONECT   21   22   50   51
CONECT   22   23   52   53
CONECT   23   24   25
CONECT   24   54   55   56
CONECT   25   57
END

HMDB0006001
     RDKit          3D
3'-Hydroxystanozolol
 57 61  0  0  0  0  0  0  0  0999 V2000
    1.2782   -1.8459    0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5888   -0.5362   -0.0667 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4554   -0.7280   -1.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8609   -0.3445   -1.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4214   -0.0949    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7089    0.2218   -0.1325 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9538    0.1771   -1.4299 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500   -0.1687   -2.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7039   -0.3109   -3.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5556   -0.2163    1.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2383    0.4171    0.8728 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4012    0.8314    2.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1502    1.5012    1.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5714    0.4961    0.6645 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3008    0.1228   -0.5459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4220   -0.6299   -1.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7801   -1.1179   -1.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769   -0.3883   -0.2898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8388   -1.2180    0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8409    0.9103    0.0574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8266    1.6257    0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0911    1.4487    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8897    0.1577   -0.7592 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9290    0.3991   -2.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9434   -0.6878   -0.4359 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190   -2.1326    0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579   -1.7862    1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9552   -2.6375    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0406   -0.2326   -2.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457   -1.8159   -1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3851    0.4606    0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8916    0.3887   -1.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4251   -1.2956    1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9847    0.2855    2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981    1.3372    0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546   -0.0215    2.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0003    1.5505    2.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4857    2.3276    0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950    1.8996    2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6353   -0.4574    1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229    1.1153   -0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4691   -0.0392   -2.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201   -1.5183   -1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7249   -2.2004   -0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881   -1.1758   -2.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5578   -0.7374    1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2626   -2.1619    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9211   -1.5362    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117    1.4373   -0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083    1.2513    1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6277    2.7306    0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9992    1.4443    0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0517    2.2876   -0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9739    0.7764   -2.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6980    1.1924   -2.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3006   -0.5076   -2.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6192   -0.2504    0.1418 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  1
 11  2  1  0
 20 14  1  0
 15  2  1  0
 23 18  1  0
  8  4  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  6 31  1  0
  7 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  6
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  1
 15 41  1  6
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  6
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3'-Hydroxystanazolol	HMDB
(5 ,17 )-1',2'-Dihydro-17-hydroxy-17-methyl-5'H-androst-2-eno[3,2-c]pyrazol-5'-one	HMDB
17alpha-Methyl-17beta-hydroxy-5alpha-androstano(3,2-c)pyrazole	HMDB
3'-Hydroxystanozolol	MeSH

Chemical Formula

C₂₁H₃₂N₂O₂

Average Molecular Weight

344.491

Monoisotopic Molecular Weight

344.246378278

IUPAC Name

(1S,2S,10S,13R,14S,17S,18S)-17-hydroxy-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁸]icos-4(8)-en-5-one

Traditional Name

(1S,2S,10S,13R,14S,17S,18S)-17-hydroxy-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁸]icos-4(8)-en-5-one

CAS Registry Number

125709-39-9

SMILES

[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC3=C(C[C@]12C)C(=O)NN3

InChI Identifier

InChI=1S/C21H32N2O2/c1-19-11-14-17(22-23-18(14)24)10-12(19)4-5-13-15(19)6-8-20(2)16(13)7-9-21(20,3)25/h12-13,15-16,25H,4-11H2,1-3H3,(H2,22,23,24)/t12-,13+,15-,16-,19-,20-,21-/m0/s1

InChI Key

SWPAIUOYLTYQKK-YEZTZDHTSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as estrane steroids. These are steroids with a structure based on the estrane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Estrane steroids

Direct Parent

Estrane steroids

Alternative Parents

Substituents

Estrane-skeleton
Hydroxysteroid
17-hydroxysteroid
Pyrazolinone
Azole
Cyclic alcohol
Pyrazole
Tertiary alcohol
Vinylogous amide
Heteroaromatic compound
Lactam
Organoheterocyclic compound
Azacycle
Organopnictogen compound
Alcohol
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0006001)
Cell membrane (HMDB: HMDB0006001)

Biofluid or Excreta

Urine (HMDB: HMDB0006001)

Tissue substructure

Hepatic tissue (HMDB: HMDB0006001)

Cellular substructure

Extracellular (HMDB: HMDB0006001)
Membrane (HMDB: HMDB0006001)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0006001)

Source

Endogenous

Endogenous (HMDB: HMDB0006001)

Animal

Animal (HMDB: HMDB0006001)

Exogenous

Food

Food (HMDB: HMDB0006001)

Animal origin

Poultry

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

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0006001)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0006001)

Cellular process

Cell signaling (HMDB: HMDB0006001)

System process

Reproduction (HMDB: HMDB0006001)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0006001)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0006001)

Molecular messenger

Signaling molecule (HMDB: HMDB0006001)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0006001)

Emulsifier (HMDB: HMDB0006001)

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	0.0052 g/L	ALOGPS
logP	2.3	ALOGPS
logP	2.5	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	11.51	ChemAxon
pKa (Strongest Basic)	2.33	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	61.36 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	109.13 m³·mol⁻¹	ChemAxon
Polarizability	40.07 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	179.783	31661259
DarkChem	[M-H]-	177.857	31661259
DeepCCS	[M-2H]-	210.579	30932474
DeepCCS	[M+Na]+	184.898	30932474
AllCCS	[M+H]+	185.6	32859911
AllCCS	[M+H-H2O]+	182.9	32859911
AllCCS	[M+NH4]+	188.1	32859911
AllCCS	[M+Na]+	188.8	32859911
AllCCS	[M-H]-	192.0	32859911
AllCCS	[M+Na-2H]-	192.2	32859911
AllCCS	[M+HCOO]-	192.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3'-Hydroxystanozolol	[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC3=C(C[C@]12C)C(=O)NN3	3422.9	Standard polar	33892256
3'-Hydroxystanozolol	[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC3=C(C[C@]12C)C(=O)NN3	3129.9	Standard non polar	33892256
3'-Hydroxystanozolol	[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC3=C(C[C@]12C)C(=O)NN3	3492.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3'-Hydroxystanozolol,1TMS,isomer #1	C[C@]12CC3=C(C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O[Si](C)(C)C)[NH][NH]C3=O	3245.3	Semi standard non polar	33892256
3'-Hydroxystanozolol,1TMS,isomer #2	C[C@]12CC3=C(C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O)[NH]N([Si](C)(C)C)C3=O	3199.8	Semi standard non polar	33892256
3'-Hydroxystanozolol,1TMS,isomer #3	C[C@]12CC3=C(C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O)N([Si](C)(C)C)[NH]C3=O	3230.1	Semi standard non polar	33892256
3'-Hydroxystanozolol,2TMS,isomer #1	C[C@]12CC3=C(C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O[Si](C)(C)C)N([Si](C)(C)C)[NH]C3=O	3261.2	Semi standard non polar	33892256
3'-Hydroxystanozolol,2TMS,isomer #1	C[C@]12CC3=C(C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O[Si](C)(C)C)N([Si](C)(C)C)[NH]C3=O	3332.0	Standard non polar	33892256
3'-Hydroxystanozolol,2TMS,isomer #1	C[C@]12CC3=C(C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O[Si](C)(C)C)N([Si](C)(C)C)[NH]C3=O	3504.2	Standard polar	33892256
3'-Hydroxystanozolol,2TMS,isomer #2	C[C@]12CC3=C(C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O[Si](C)(C)C)[NH]N([Si](C)(C)C)C3=O	3246.7	Semi standard non polar	33892256
3'-Hydroxystanozolol,2TMS,isomer #2	C[C@]12CC3=C(C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O[Si](C)(C)C)[NH]N([Si](C)(C)C)C3=O	3288.8	Standard non polar	33892256
3'-Hydroxystanozolol,2TMS,isomer #2	C[C@]12CC3=C(C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O[Si](C)(C)C)[NH]N([Si](C)(C)C)C3=O	3526.8	Standard polar	33892256
3'-Hydroxystanozolol,2TMS,isomer #3	C[C@]12CC3=C(C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O)N([Si](C)(C)C)N([Si](C)(C)C)C3=O	3241.0	Semi standard non polar	33892256
3'-Hydroxystanozolol,2TMS,isomer #3	C[C@]12CC3=C(C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O)N([Si](C)(C)C)N([Si](C)(C)C)C3=O	3344.3	Standard non polar	33892256
3'-Hydroxystanozolol,2TMS,isomer #3	C[C@]12CC3=C(C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O)N([Si](C)(C)C)N([Si](C)(C)C)C3=O	3499.6	Standard polar	33892256
3'-Hydroxystanozolol,3TMS,isomer #1	C[C@]12CC3=C(C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O[Si](C)(C)C)N([Si](C)(C)C)N([Si](C)(C)C)C3=O	3246.0	Semi standard non polar	33892256
3'-Hydroxystanozolol,3TMS,isomer #1	C[C@]12CC3=C(C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O[Si](C)(C)C)N([Si](C)(C)C)N([Si](C)(C)C)C3=O	3299.7	Standard non polar	33892256
3'-Hydroxystanozolol,3TMS,isomer #1	C[C@]12CC3=C(C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O[Si](C)(C)C)N([Si](C)(C)C)N([Si](C)(C)C)C3=O	3445.1	Standard polar	33892256
3'-Hydroxystanozolol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@]1(C)CC[C@H]2[C@@H]3CC[C@H]4CC5=C(C[C@]4(C)[C@H]3CC[C@@]21C)C(=O)[NH][NH]5	3480.1	Semi standard non polar	33892256
3'-Hydroxystanozolol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1[NH]C2=C(C[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@@]3(C)[C@H]4CC[C@]3(C)O)C2)C1=O	3418.7	Semi standard non polar	33892256
3'-Hydroxystanozolol,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1[NH]C(=O)C2=C1C[C@@H]1CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(C)O)[C@@]1(C)C2	3431.7	Semi standard non polar	33892256
3'-Hydroxystanozolol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@]1(C)CC[C@H]2[C@@H]3CC[C@H]4CC5=C(C[C@]4(C)[C@H]3CC[C@@]21C)C(=O)[NH]N5[Si](C)(C)C(C)(C)C	3679.2	Semi standard non polar	33892256
3'-Hydroxystanozolol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@]1(C)CC[C@H]2[C@@H]3CC[C@H]4CC5=C(C[C@]4(C)[C@H]3CC[C@@]21C)C(=O)[NH]N5[Si](C)(C)C(C)(C)C	3860.7	Standard non polar	33892256
3'-Hydroxystanozolol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@]1(C)CC[C@H]2[C@@H]3CC[C@H]4CC5=C(C[C@]4(C)[C@H]3CC[C@@]21C)C(=O)[NH]N5[Si](C)(C)C(C)(C)C	3667.3	Standard polar	33892256
3'-Hydroxystanozolol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@]1(C)CC[C@H]2[C@@H]3CC[C@H]4CC5=C(C[C@]4(C)[C@H]3CC[C@@]21C)C(=O)N([Si](C)(C)C(C)(C)C)[NH]5	3665.8	Semi standard non polar	33892256
3'-Hydroxystanozolol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@]1(C)CC[C@H]2[C@@H]3CC[C@H]4CC5=C(C[C@]4(C)[C@H]3CC[C@@]21C)C(=O)N([Si](C)(C)C(C)(C)C)[NH]5	3798.6	Standard non polar	33892256
3'-Hydroxystanozolol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@]1(C)CC[C@H]2[C@@H]3CC[C@H]4CC5=C(C[C@]4(C)[C@H]3CC[C@@]21C)C(=O)N([Si](C)(C)C(C)(C)C)[NH]5	3680.3	Standard polar	33892256
3'-Hydroxystanozolol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C2=C(C[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@@]3(C)[C@H]4CC[C@]3(C)O)C2)C(=O)N1[Si](C)(C)C(C)(C)C	3643.5	Semi standard non polar	33892256
3'-Hydroxystanozolol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C2=C(C[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@@]3(C)[C@H]4CC[C@]3(C)O)C2)C(=O)N1[Si](C)(C)C(C)(C)C	3849.5	Standard non polar	33892256
3'-Hydroxystanozolol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C2=C(C[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@@]3(C)[C@H]4CC[C@]3(C)O)C2)C(=O)N1[Si](C)(C)C(C)(C)C	3662.4	Standard polar	33892256
3'-Hydroxystanozolol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@]1(C)CC[C@H]2[C@@H]3CC[C@H]4CC5=C(C[C@]4(C)[C@H]3CC[C@@]21C)C(=O)N([Si](C)(C)C(C)(C)C)N5[Si](C)(C)C(C)(C)C	3833.1	Semi standard non polar	33892256
3'-Hydroxystanozolol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@]1(C)CC[C@H]2[C@@H]3CC[C@H]4CC5=C(C[C@]4(C)[C@H]3CC[C@@]21C)C(=O)N([Si](C)(C)C(C)(C)C)N5[Si](C)(C)C(C)(C)C	4021.3	Standard non polar	33892256
3'-Hydroxystanozolol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@]1(C)CC[C@H]2[C@@H]3CC[C@H]4CC5=C(C[C@]4(C)[C@H]3CC[C@@]21C)C(=O)N([Si](C)(C)C(C)(C)C)N5[Si](C)(C)C(C)(C)C	3666.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Hydroxystanozolol GC-MS (Non-derivatized) - 70eV, Positive	splash10-016r-0349000000-8ac059e9b7ff7f56ff66	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Hydroxystanozolol GC-MS (1 TMS) - 70eV, Positive	splash10-0udr-6298700000-3bb02ec6ca9b48d2679c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Hydroxystanozolol 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 - 3'-Hydroxystanozolol 10V, Positive-QTOF	splash10-004j-0009000000-ecfe6c0d63cebb31f907	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxystanozolol 20V, Positive-QTOF	splash10-01oy-0191000000-b527915270e5c769a8d7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxystanozolol 40V, Positive-QTOF	splash10-01rm-8983000000-92a08569ee60e7bb94b1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxystanozolol 10V, Negative-QTOF	splash10-0006-0009000000-260ee50c4a82c0db8acd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxystanozolol 20V, Negative-QTOF	splash10-0udl-0019000000-fa94997bb27cd338abaf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxystanozolol 40V, Negative-QTOF	splash10-01r2-5095000000-b367508eedb85c2a8da3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxystanozolol 10V, Negative-QTOF	splash10-0006-0009000000-f0c9f6f6d6de10398e83	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxystanozolol 20V, Negative-QTOF	splash10-0006-0009000000-f0c9f6f6d6de10398e83	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxystanozolol 40V, Negative-QTOF	splash10-0006-1029000000-eee505f57e23c75b5f22	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxystanozolol 10V, Positive-QTOF	splash10-0002-0019000000-3fc12182c8653b4cbf2d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxystanozolol 20V, Positive-QTOF	splash10-000i-1593000000-215b57350a627bda3da0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxystanozolol 40V, Positive-QTOF	splash10-014i-1290000000-04607d53dc5cc3237e87	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023797

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

14299601

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

Not Available

Showing metabocard for 3'-Hydroxystanozolol (HMDB0006001)

MOL for HMDB0006001 (3'-Hydroxystanozolol)

3D MOL for HMDB0006001 (3'-Hydroxystanozolol)

3D SDF for HMDB0006001 (3'-Hydroxystanozolol)

3D-SDF for HMDB0006001 (3'-Hydroxystanozolol)

PDB for HMDB0006001 (3'-Hydroxystanozolol)

3D PDB for HMDB0006001 (3'-Hydroxystanozolol)

SMILES for HMDB0006001 (3'-Hydroxystanozolol)

INCHI for HMDB0006001 (3'-Hydroxystanozolol)

Structure for HMDB0006001 (3'-Hydroxystanozolol)

3D Structure for HMDB0006001 (3'-Hydroxystanozolol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra