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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 05:55:01 UTC

Update Date

2021-09-26 23:00:37 UTC

HMDB ID

HMDB0249623

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Androstane-3,17-diol dipropionate

Description

Androstane-3,17-diol dipropionate belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. Based on a literature review a small amount of articles have been published on Androstane-3,17-diol dipropionate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Androstane-3,17-diol dipropionate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Androstane-3,17-diol dipropionate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112107552D          

 29 32  0  0  0  0            999 V2000
    8.6360    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5435    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0117    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -1.6699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642   -2.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750   -2.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 18 28  1  0  0  0  0
  9 29  1  0  0  0  0
M  END

HMDB0249623
     RDKit          3D
Androstane-3,17-diol dipropionate
 69 72  0  0  0  0  0  0  0  0999 V2000
    8.4757    0.1047   -0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4673    0.0752   -1.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1180    0.4655   -1.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9082    1.6877   -1.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874   -0.4180   -1.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8479    0.0762   -0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632   -0.3229   -1.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3639   -0.2280   -0.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -1.0628    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8766   -2.4525    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560   -0.3693    1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7788    1.0051    1.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396    1.2378    1.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6036    0.1144    1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417   -1.1786    1.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9459   -2.1723    0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8921   -1.7004   -0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4966   -0.3611   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8176    0.2247   -1.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8397   -0.5445    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8487    0.3045   -0.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0715   -0.1696   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3091   -1.3933   -0.3942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1289    0.7231   -1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0451    1.0957    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5954    0.0589    1.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7621    1.2717    1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044    0.5917    0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6578   -0.4172    0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2802    0.8277   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9894    0.3950    0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9503   -0.8900   -0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7848    0.8489   -2.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4834   -0.9399   -2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9116    1.1945   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620    0.4530   -2.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9387   -1.2793   -2.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6680   -0.5244   -1.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1775   -0.9858    2.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    1.2798    2.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2916    1.6921    0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1059    1.7067    2.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0815    2.0945    0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208   -0.1126    2.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681   -1.6585    1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4885   -3.1133    0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061   -2.4644    1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7264   -2.4582   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955   -1.7830   -1.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462    1.3225   -1.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0600   -0.1564   -2.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7805   -0.2220   -1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1781   -1.5769    0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7339    0.1246   -1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6377    1.5985   -1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2618    0.1497    0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9938    1.5100   -0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5602    1.8599    0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5857    0.4176    2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0774   -0.6055    2.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3857    1.9650    0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3127    1.6587    2.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3585    1.4435   -0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1211   -1.4146    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2736    0.2449    1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
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 29  6  1  0
 15  9  1  0
 28 18  1  0
 28 14  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
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 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
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 17 52  1  0
 17 53  1  0
 19 54  1  0
 19 55  1  0
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 20 57  1  0
 24 58  1  0
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 25 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  0
 27 66  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
M  END


  Mrv1652309112107552D          

 29 32  0  0  0  0            999 V2000
    8.6360    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5435    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0117    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -1.6699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642   -2.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750   -2.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   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
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  8  9  1  0  0  0  0
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 18 28  1  0  0  0  0
  9 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249623

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=O)OC1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OC(=O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C25H40O4/c1-5-22(26)28-17-11-13-24(3)16(15-17)7-8-18-19-9-10-21(29-23(27)6-2)25(19,4)14-12-20(18)24/h16-21H,5-15H2,1-4H3

> <INCHI_KEY>
FWAYUWSHYLKUEY-UHFFFAOYSA-N

> <FORMULA>
C25H40O4

> <MOLECULAR_WEIGHT>
404.591

> <EXACT_MASS>
404.292659768

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
48.69926399280895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,15-dimethyl-5-(propanoyloxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl propanoate

> <ALOGPS_LOGP>
5.58

> <JCHEM_LOGP>
5.487079345666668

> <ALOGPS_LOGS>
-6.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.738039839741928

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
112.18799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,15-dimethyl-5-(propanoyloxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249623
     RDKit          3D
Androstane-3,17-diol dipropionate
 69 72  0  0  0  0  0  0  0  0999 V2000
    8.4757    0.1047   -0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4673    0.0752   -1.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1180    0.4655   -1.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9082    1.6877   -1.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874   -0.4180   -1.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8479    0.0762   -0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632   -0.3229   -1.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3639   -0.2280   -0.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -1.0628    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8766   -2.4525    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560   -0.3693    1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7788    1.0051    1.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396    1.2378    1.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6036    0.1144    1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417   -1.1786    1.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9459   -2.1723    0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8921   -1.7004   -0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4966   -0.3611   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8176    0.2247   -1.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8397   -0.5445    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8487    0.3045   -0.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0715   -0.1696   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3091   -1.3933   -0.3942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1289    0.7231   -1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0451    1.0957    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5954    0.0589    1.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7621    1.2717    1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044    0.5917    0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6578   -0.4172    0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2802    0.8277   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9894    0.3950    0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9503   -0.8900   -0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7848    0.8489   -2.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4834   -0.9399   -2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9116    1.1945   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620    0.4530   -2.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9387   -1.2793   -2.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2598    0.8399   -0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6680   -0.5244   -1.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179   -2.4324   -0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9122   -3.0244    0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777   -2.9263   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775   -0.9858    2.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    1.2798    2.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2916    1.6921    0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1059    1.7067    2.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0815    2.0945    0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208   -0.1126    2.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681   -1.6585    1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4885   -3.1133    0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061   -2.4644    1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7264   -2.4582   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955   -1.7830   -1.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462    1.3225   -1.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0600   -0.1564   -2.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7805   -0.2220   -1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1781   -1.5769    0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7339    0.1246   -1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6377    1.5985   -1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2618    0.1497    0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9938    1.5100   -0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5602    1.8599    0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5857    0.4176    2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0774   -0.6055    2.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3857    1.9650    0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3127    1.6587    2.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3585    1.4435   -0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1211   -1.4146    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2736    0.2449    1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 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  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 20 26  1  0
 26 27  1  0
 27 28  1  0
 11 29  1  0
 29  6  1  0
 15  9  1  0
 28 18  1  0
 28 14  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 19 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  0
 27 66  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      16.120   4.480   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.597   3.032   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.081   2.761   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      13.089   3.938   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.978  -1.480   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.558  -2.907   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.084  -3.117   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.613  -4.122   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.193  -5.549   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   15   29                                             
CONECT   10    9   11   12                                                  
CONECT   11   10    6                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14    9   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   22   28                                             
CONECT   19   18   14   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   18   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28   18                                                            
CONECT   29    9                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0249623
HETATM    1  C1  UNL     1       8.476   0.105  -0.654  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.467   0.075  -1.810  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.118   0.465  -1.326  1.00  0.00           C  
HETATM    4  O1  UNL     1       5.908   1.688  -1.131  1.00  0.00           O  
HETATM    5  O2  UNL     1       5.087  -0.418  -1.079  1.00  0.00           O  
HETATM    6  C4  UNL     1       3.848   0.076  -0.618  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.763  -0.323  -1.560  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.364  -0.228  -0.955  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.327  -1.063   0.259  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.877  -2.452   0.023  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.256  -0.369   1.274  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.779   1.005   1.601  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.340   1.238   1.677  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.604   0.114   1.381  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.042  -1.179   1.000  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.946  -2.172   0.499  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.892  -1.700  -0.550  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.497  -0.361  -0.275  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.818   0.225  -1.663  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.840  -0.544   0.400  1.00  0.00           C  
HETATM   21  O3  UNL     1      -4.849   0.305  -0.173  1.00  0.00           O  
HETATM   22  C19 UNL     1      -6.072  -0.170  -0.553  1.00  0.00           C  
HETATM   23  O4  UNL     1      -6.309  -1.393  -0.394  1.00  0.00           O  
HETATM   24  C20 UNL     1      -7.129   0.723  -1.149  1.00  0.00           C  
HETATM   25  C21 UNL     1      -8.045   1.096   0.017  1.00  0.00           C  
HETATM   26  C22 UNL     1      -3.595   0.059   1.782  1.00  0.00           C  
HETATM   27  C23 UNL     1      -2.762   1.272   1.377  1.00  0.00           C  
HETATM   28  C24 UNL     1      -1.704   0.592   0.485  1.00  0.00           C  
HETATM   29  C25 UNL     1       3.658  -0.417   0.798  1.00  0.00           C  
HETATM   30  H1  UNL     1       9.280   0.828  -0.855  1.00  0.00           H  
HETATM   31  H2  UNL     1       7.989   0.395   0.301  1.00  0.00           H  
HETATM   32  H3  UNL     1       8.950  -0.890  -0.524  1.00  0.00           H  
HETATM   33  H4  UNL     1       7.785   0.849  -2.539  1.00  0.00           H  
HETATM   34  H5  UNL     1       7.483  -0.940  -2.261  1.00  0.00           H  
HETATM   35  H6  UNL     1       3.912   1.194  -0.539  1.00  0.00           H  
HETATM   36  H7  UNL     1       2.762   0.453  -2.384  1.00  0.00           H  
HETATM   37  H8  UNL     1       2.939  -1.279  -2.078  1.00  0.00           H  
HETATM   38  H9  UNL     1       1.260   0.840  -0.673  1.00  0.00           H  
HETATM   39  H10 UNL     1       0.668  -0.524  -1.760  1.00  0.00           H  
HETATM   40  H11 UNL     1       2.918  -2.432  -0.398  1.00  0.00           H  
HETATM   41  H12 UNL     1       1.912  -3.024   0.946  1.00  0.00           H  
HETATM   42  H13 UNL     1       1.278  -2.926  -0.798  1.00  0.00           H  
HETATM   43  H14 UNL     1       2.178  -0.986   2.197  1.00  0.00           H  
HETATM   44  H15 UNL     1       2.306   1.280   2.567  1.00  0.00           H  
HETATM   45  H16 UNL     1       2.292   1.692   0.858  1.00  0.00           H  
HETATM   46  H17 UNL     1       0.106   1.707   2.683  1.00  0.00           H  
HETATM   47  H18 UNL     1       0.081   2.094   0.980  1.00  0.00           H  
HETATM   48  H19 UNL     1      -1.121  -0.113   2.372  1.00  0.00           H  
HETATM   49  H20 UNL     1       0.368  -1.658   1.994  1.00  0.00           H  
HETATM   50  H21 UNL     1      -0.489  -3.113   0.180  1.00  0.00           H  
HETATM   51  H22 UNL     1      -1.606  -2.464   1.375  1.00  0.00           H  
HETATM   52  H23 UNL     1      -2.726  -2.458  -0.593  1.00  0.00           H  
HETATM   53  H24 UNL     1      -1.395  -1.783  -1.538  1.00  0.00           H  
HETATM   54  H25 UNL     1      -2.846   1.323  -1.639  1.00  0.00           H  
HETATM   55  H26 UNL     1      -2.060  -0.156  -2.408  1.00  0.00           H  
HETATM   56  H27 UNL     1      -3.780  -0.222  -1.993  1.00  0.00           H  
HETATM   57  H28 UNL     1      -4.178  -1.577   0.464  1.00  0.00           H  
HETATM   58  H29 UNL     1      -7.734   0.125  -1.836  1.00  0.00           H  
HETATM   59  H30 UNL     1      -6.638   1.599  -1.577  1.00  0.00           H  
HETATM   60  H31 UNL     1      -8.262   0.150   0.560  1.00  0.00           H  
HETATM   61  H32 UNL     1      -8.994   1.510  -0.379  1.00  0.00           H  
HETATM   62  H33 UNL     1      -7.560   1.860   0.680  1.00  0.00           H  
HETATM   63  H34 UNL     1      -4.586   0.418   2.184  1.00  0.00           H  
HETATM   64  H35 UNL     1      -3.077  -0.606   2.467  1.00  0.00           H  
HETATM   65  H36 UNL     1      -3.386   1.965   0.812  1.00  0.00           H  
HETATM   66  H37 UNL     1      -2.313   1.659   2.292  1.00  0.00           H  
HETATM   67  H38 UNL     1      -1.359   1.443  -0.167  1.00  0.00           H  
HETATM   68  H39 UNL     1       4.121  -1.415   0.883  1.00  0.00           H  
HETATM   69  H40 UNL     1       4.274   0.245   1.463  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33   34
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   29   35
CONECT    7    8   36   37
CONECT    8    9   38   39
CONECT    9   10   11   15
CONECT   10   40   41   42
CONECT   11   12   29   43
CONECT   12   13   44   45
CONECT   13   14   46   47
CONECT   14   15   28   48
CONECT   15   16   49
CONECT   16   17   50   51
CONECT   17   18   52   53
CONECT   18   19   20   28
CONECT   19   54   55   56
CONECT   20   21   26   57
CONECT   21   22
CONECT   22   23   23   24
CONECT   24   25   58   59
CONECT   25   60   61   62
CONECT   26   27   63   64
CONECT   27   28   65   66
CONECT   28   67
CONECT   29   68   69
END

HMDB0249623
     RDKit          3D
Androstane-3,17-diol dipropionate
 69 72  0  0  0  0  0  0  0  0999 V2000
    8.4757    0.1047   -0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4673    0.0752   -1.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1180    0.4655   -1.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9082    1.6877   -1.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874   -0.4180   -1.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8479    0.0762   -0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632   -0.3229   -1.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3639   -0.2280   -0.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -1.0628    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8766   -2.4525    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560   -0.3693    1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7788    1.0051    1.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396    1.2378    1.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6036    0.1144    1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417   -1.1786    1.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9459   -2.1723    0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8921   -1.7004   -0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4966   -0.3611   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8176    0.2247   -1.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8397   -0.5445    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8487    0.3045   -0.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0715   -0.1696   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3091   -1.3933   -0.3942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1289    0.7231   -1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0451    1.0957    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5954    0.0589    1.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7621    1.2717    1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044    0.5917    0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6578   -0.4172    0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2802    0.8277   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9894    0.3950    0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9503   -0.8900   -0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7848    0.8489   -2.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4834   -0.9399   -2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9116    1.1945   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620    0.4530   -2.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9387   -1.2793   -2.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2598    0.8399   -0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6680   -0.5244   -1.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179   -2.4324   -0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9122   -3.0244    0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777   -2.9263   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775   -0.9858    2.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    1.2798    2.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2916    1.6921    0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1059    1.7067    2.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0815    2.0945    0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208   -0.1126    2.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681   -1.6585    1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4885   -3.1133    0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061   -2.4644    1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7264   -2.4582   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955   -1.7830   -1.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462    1.3225   -1.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0600   -0.1564   -2.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7805   -0.2220   -1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1781   -1.5769    0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7339    0.1246   -1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6377    1.5985   -1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2618    0.1497    0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9938    1.5100   -0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5602    1.8599    0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5857    0.4176    2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0774   -0.6055    2.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3857    1.9650    0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3127    1.6587    2.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3585    1.4435   -0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1211   -1.4146    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2736    0.2449    1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 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  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 20 26  1  0
 26 27  1  0
 27 28  1  0
 11 29  1  0
 29  6  1  0
 15  9  1  0
 28 18  1  0
 28 14  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 19 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  0
 27 66  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Androstane-3,17-diol dipropionic acid	Generator
2,15-Dimethyl-5-(propanoyloxy)tetracyclo[8.7.0.0,.0,]heptadecan-14-yl propanoic acid	HMDB

Chemical Formula

C₂₅H₄₀O₄

Average Molecular Weight

404.591

Monoisotopic Molecular Weight

404.292659768

IUPAC Name

2,15-dimethyl-5-(propanoyloxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl propanoate

Traditional Name

2,15-dimethyl-5-(propanoyloxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl propanoate

CAS Registry Number

Not Available

SMILES

CCC(=O)OC1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OC(=O)CC

InChI Identifier

InChI=1S/C25H40O4/c1-5-22(26)28-17-11-13-24(3)16(15-17)7-8-18-19-9-10-21(29-23(27)6-2)25(19,4)14-12-20(18)24/h16-21H,5-15H2,1-4H3

InChI Key

FWAYUWSHYLKUEY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

Steroid ester
Androstane-skeleton
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.58	ALOGPS
logP	5.49	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	112.19 m³·mol⁻¹	ChemAxon
Polarizability	48.7 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	225.446	30932474
DeepCCS	[M+Na]+	200.798	30932474
AllCCS	[M+H]+	206.3	32859911
AllCCS	[M+H-H2O]+	204.3	32859911
AllCCS	[M+NH4]+	208.1	32859911
AllCCS	[M+Na]+	208.6	32859911
AllCCS	[M-H]-	195.1	32859911
AllCCS	[M+Na-2H]-	196.5	32859911
AllCCS	[M+HCOO]-	198.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	24.9906 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.78 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3649.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	714.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	297.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	298.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	717.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1102.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1136.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	93.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1954.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	677.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2227.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	672.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	567.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	446.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	652.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Androstane-3,17-diol dipropionate	CCC(=O)OC1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OC(=O)CC	3359.0	Standard polar	33892256
Androstane-3,17-diol dipropionate	CCC(=O)OC1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OC(=O)CC	2933.5	Standard non polar	33892256
Androstane-3,17-diol dipropionate	CCC(=O)OC1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OC(=O)CC	2980.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Androstane-3,17-diol dipropionate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ugr-1049000000-738e80fdbd0bdde22f71	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Androstane-3,17-diol dipropionate 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 - Androstane-3,17-diol dipropionate 10V, Positive-QTOF	splash10-0a59-0059700000-96a781e2298b267d356b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Androstane-3,17-diol dipropionate 20V, Positive-QTOF	splash10-0a4i-0092000000-d9a132081a4abaeabbe1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Androstane-3,17-diol dipropionate 40V, Positive-QTOF	splash10-0ab9-2791000000-271283659dafd1d4f8af	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Androstane-3,17-diol dipropionate 10V, Negative-QTOF	splash10-0umj-2029600000-d6cf7ccbbaf5f2a12a98	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Androstane-3,17-diol dipropionate 20V, Negative-QTOF	splash10-00dj-9066200000-06d4d7029310032873b6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Androstane-3,17-diol dipropionate 40V, Negative-QTOF	splash10-0006-9000100000-8b431ff46b6dd8624654	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3750121

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4556532

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Androstane-3,17-diol dipropionate (HMDB0249623)

MOL for HMDB0249623 (Androstane-3,17-diol dipropionate)

3D MOL for HMDB0249623 (Androstane-3,17-diol dipropionate)

3D SDF for HMDB0249623 (Androstane-3,17-diol dipropionate)

3D-SDF for HMDB0249623 (Androstane-3,17-diol dipropionate)

PDB for HMDB0249623 (Androstane-3,17-diol dipropionate)

3D PDB for HMDB0249623 (Androstane-3,17-diol dipropionate)

SMILES for HMDB0249623 (Androstane-3,17-diol dipropionate)

INCHI for HMDB0249623 (Androstane-3,17-diol dipropionate)

Structure for HMDB0249623 (Androstane-3,17-diol dipropionate)

3D Structure for HMDB0249623 (Androstane-3,17-diol dipropionate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra