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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:46:43 UTC

Update Date

2021-09-26 22:58:45 UTC

HMDB ID

HMDB0248451

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Anordrin

Description

Anordrin belongs to the class of organic compounds known as androstane steroids. These are steroids with a structure based on the 19-carbon androstane skeleton. Based on a literature review a small amount of articles have been published on Anordrin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Anordrin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Anordrin 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

  Mrv1652309112103472D          

 32 35  0  0  0  0            999 V2000
    8.0080    2.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3187    1.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5815    2.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5337    3.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8921    1.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9399    0.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1580    0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4686   -0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245    0.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1158    0.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5931    1.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7789    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4876    0.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0104    0.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7191   -0.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9050   -0.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3822   -0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6735    0.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0295    1.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401    0.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581   -0.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8107    1.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2812    1.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5247    0.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2253   -0.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414   -0.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5902   -0.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895   -1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8826    1.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862    1.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7540    1.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5682    1.2277    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
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 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
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  3  0  0  0  0
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 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 18 29  1  0  0  0  0
 10 30  1  0  0  0  0
  6 31  1  0  0  0  0
 31 32  3  0  0  0  0
M  END

HMDB0248451
     RDKit          3D
Anordrin
 70 73  0  0  0  0  0  0  0  0999 V2000
    4.2877    1.4342    3.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9749    1.0667    2.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5996    0.5952    1.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5082    1.1069    0.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8666    0.8485    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3024    0.1109    1.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7924    1.4087   -0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9975    2.2290   -1.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3654   -0.7777   -1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6981   -1.4492   -2.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7329   -1.8105   -0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4556   -1.6479    0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8966   -1.4378    0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6821   -0.3742   -0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7792   -0.4293   -1.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6811   -0.4943   -2.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6317    0.8660    0.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7887    1.3459    0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8603    0.6869    0.5734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8072    2.6598    1.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1605    2.9521    1.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6187   -0.2145    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1819   -0.5165   -1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065    1.0278    0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    1.7495    4.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0727    2.6763   -1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4568   -3.0372   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0085   -3.3079    1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250   -3.0159    1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1555   -1.7031   -1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1660   -0.3005    1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1856    1.4285    0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1650    1.5157   -0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1574    1.2614   -1.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9125    0.2136   -2.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6657   -1.9899   -2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682   -0.6636   -3.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8435   -2.1182   -2.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9338   -2.8569   -0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3856   -2.4937    1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2417   -2.3894   -0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5319   -1.0939    1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4648   -0.5516   -3.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5953    3.4302    0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4340    4.0369    1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  3  0
  2  3  1  0
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  5  6  2  0
  5  7  1  0
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 14 30  1  0
 30 31  1  0
 30 32  1  0
 32  3  1  0
 30 10  1  0
 19 13  1  0
 22 17  1  0
  1 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
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 31 68  1  0
 32 69  1  0
 32 70  1  0
M  END

  Mrv1652309112103472D          

 32 35  0  0  0  0            999 V2000
    8.0080    2.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3187    1.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5815    2.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5337    3.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1158    0.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5931    1.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7789    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4876    0.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0104    0.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9050   -0.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3822   -0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6735    0.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0295    1.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401    0.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581   -0.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7414   -0.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5902   -0.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895   -1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 31 32  3  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248451

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=O)OC1(CC2CCC3C4CCC(OC(=O)CC)(C#C)C4(C)CCC3C2(C)C1)C#C

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O4/c1-7-23(29)31-27(9-3)17-19-11-12-20-21(25(19,5)18-27)13-15-26(6)22(20)14-16-28(26,10-4)32-24(30)8-2/h3-4,19-22H,7-8,11-18H2,1-2,5-6H3

> <INCHI_KEY>
NOECSYBNZHIVHW-UHFFFAOYSA-N

> <FORMULA>
C28H38O4

> <MOLECULAR_WEIGHT>
438.608

> <EXACT_MASS>
438.277009704

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
50.51211027343933

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,12-diethynyl-6,10-dimethyl-12-(propanoyloxy)tetracyclo[7.7.0.0^{2,6}.0^{10,14}]hexadecan-5-yl propanoate

> <ALOGPS_LOGP>
4.99

> <JCHEM_LOGP>
5.3462141999999995

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.780314070082616

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
122.52659999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,12-diethynyl-6,10-dimethyl-12-(propanoyloxy)tetracyclo[7.7.0.0^{2,6}.0^{10,14}]hexadecan-5-yl propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248451
     RDKit          3D
Anordrin
 70 73  0  0  0  0  0  0  0  0999 V2000
    4.2877    1.4342    3.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9749    1.0667    2.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5996    0.5952    1.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5082    1.1069    0.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8666    0.8485    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3024    0.1109    1.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7924    1.4087   -0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9975    2.2290   -1.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5961   -0.9269    1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452   -1.2558    1.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7975   -2.6435    0.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3370   -2.7808    0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2504   -1.6582   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1328   -0.2948    0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5930    0.8015   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769    0.3902   -1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3654   -0.7777   -1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6981   -1.4492   -2.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7329   -1.8105   -0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4556   -1.6479    0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8966   -1.4378    0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6821   -0.3742   -0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7792   -0.4293   -1.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6811   -0.4943   -2.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6317    0.8660    0.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7887    1.3459    0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8603    0.6869    0.5734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8072    2.6598    1.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1605    2.9521    1.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6187   -0.2145    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1819   -0.5165   -1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065    1.0278    0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    1.7495    4.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5819    2.0233   -0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3147    0.6043   -1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0727    2.6763   -1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5649    3.0839   -2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6263    1.5574   -2.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0054   -1.2979    0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1460   -1.3302    2.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7483   -1.0319    2.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4568   -3.0372   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0085   -3.3079    1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250   -3.0159    1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259   -3.7120   -0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1555   -1.7031   -1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1660   -0.3005    1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1856    1.4285    0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1650    1.5157   -0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1574    1.2614   -1.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9125    0.2136   -2.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6657   -1.9899   -2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682   -0.6636   -3.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8435   -2.1182   -2.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9338   -2.8569   -0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1706   -0.6735    1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856   -2.4937    1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2417   -2.3894   -0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5319   -1.0939    1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4648   -0.5516   -3.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5953    3.4302    0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0217    2.7225    2.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9117    2.4463    1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4340    4.0369    1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3404    2.5282    2.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5325    0.0255   -1.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890   -1.5775   -1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003   -0.1273   -1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2413    1.8590    0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6656    1.2913    1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  3  9  1  0
  9 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
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  3  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 14 30  1  0
 30 31  1  0
 30 32  1  0
 32  3  1  0
 30 10  1  0
 19 13  1  0
 22 17  1  0
  1 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 18 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 24 60  1  0
 28 61  1  0
 28 62  1  0
 29 63  1  0
 29 64  1  0
 29 65  1  0
 31 66  1  0
 31 67  1  0
 31 68  1  0
 32 69  1  0
 32 70  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      14.948   4.331   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.662   3.485   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.285   4.176   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      12.196   5.714   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      10.999   3.330   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      11.088   1.793   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.495   0.307   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.208  -0.539   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.006   0.424   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.550   1.865   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.574   3.056   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.054   2.806   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.510   1.366   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.486   0.174   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.942  -1.266   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.423  -1.516   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.447  -0.325   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.991   1.116   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.788   2.079   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.502   1.233   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.909  -0.253   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.513   2.414   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.525   3.595   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.979   0.999   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.421  -0.436   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.384  -1.637   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.102  -0.670   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.660  -2.105   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.381   2.606   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.241   3.241   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.608   2.042   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.127   2.292   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   10   31                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9    6   11   30                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   13   19   29                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   22   24                                             
CONECT   21   20   17                                                       
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24   20   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27                                                            
CONECT   29   18                                                            
CONECT   30   10                                                            
CONECT   31    6   32                                                       
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0248451
HETATM    1  C1  UNL     1       4.288   1.434   3.600  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.975   1.067   2.501  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.600   0.595   1.168  1.00  0.00           C  
HETATM    4  O1  UNL     1       4.508   1.107   0.212  1.00  0.00           O  
HETATM    5  C4  UNL     1       5.867   0.849   0.239  1.00  0.00           C  
HETATM    6  O2  UNL     1       6.302   0.111   1.180  1.00  0.00           O  
HETATM    7  C5  UNL     1       6.792   1.409  -0.790  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.997   2.229  -1.756  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.596  -0.927   1.171  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.145  -1.256   1.195  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.797  -2.643   0.786  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.337  -2.781   0.484  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.250  -1.658  -0.292  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.133  -0.295   0.250  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.593   0.801  -0.428  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.477   0.390  -1.554  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.365  -0.778  -1.253  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.698  -1.449  -2.585  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.733  -1.811  -0.383  1.00  0.00           C  
HETATM   20  C18 UNL     1      -2.456  -1.648   0.912  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.897  -1.438   0.424  1.00  0.00           C  
HETATM   22  C20 UNL     1      -3.682  -0.374  -0.633  1.00  0.00           C  
HETATM   23  C21 UNL     1      -4.779  -0.429  -1.606  1.00  0.00           C  
HETATM   24  C22 UNL     1      -5.681  -0.494  -2.417  1.00  0.00           C  
HETATM   25  O3  UNL     1      -3.632   0.866   0.003  1.00  0.00           O  
HETATM   26  C23 UNL     1      -4.789   1.346   0.601  1.00  0.00           C  
HETATM   27  O4  UNL     1      -5.860   0.687   0.573  1.00  0.00           O  
HETATM   28  C24 UNL     1      -4.807   2.660   1.299  1.00  0.00           C  
HETATM   29  C25 UNL     1      -6.160   2.952   1.857  1.00  0.00           C  
HETATM   30  C26 UNL     1       1.619  -0.215   0.198  1.00  0.00           C  
HETATM   31  C27 UNL     1       2.182  -0.516  -1.170  1.00  0.00           C  
HETATM   32  C28 UNL     1       2.206   1.028   0.778  1.00  0.00           C  
HETATM   33  H1  UNL     1       4.569   1.750   4.584  1.00  0.00           H  
HETATM   34  H2  UNL     1       7.582   2.023  -0.320  1.00  0.00           H  
HETATM   35  H3  UNL     1       7.315   0.604  -1.352  1.00  0.00           H  
HETATM   36  H4  UNL     1       5.073   2.676  -1.296  1.00  0.00           H  
HETATM   37  H5  UNL     1       6.565   3.084  -2.184  1.00  0.00           H  
HETATM   38  H6  UNL     1       5.626   1.557  -2.569  1.00  0.00           H  
HETATM   39  H7  UNL     1       4.005  -1.298   0.188  1.00  0.00           H  
HETATM   40  H8  UNL     1       4.146  -1.330   2.033  1.00  0.00           H  
HETATM   41  H9  UNL     1       1.748  -1.032   2.195  1.00  0.00           H  
HETATM   42  H10 UNL     1       2.457  -3.037  -0.027  1.00  0.00           H  
HETATM   43  H11 UNL     1       2.009  -3.308   1.665  1.00  0.00           H  
HETATM   44  H12 UNL     1      -0.225  -3.016   1.420  1.00  0.00           H  
HETATM   45  H13 UNL     1       0.226  -3.712  -0.146  1.00  0.00           H  
HETATM   46  H14 UNL     1       0.155  -1.703  -1.327  1.00  0.00           H  
HETATM   47  H15 UNL     1      -0.166  -0.300   1.328  1.00  0.00           H  
HETATM   48  H16 UNL     1      -1.186   1.429   0.301  1.00  0.00           H  
HETATM   49  H17 UNL     1       0.165   1.516  -0.842  1.00  0.00           H  
HETATM   50  H18 UNL     1      -2.157   1.261  -1.775  1.00  0.00           H  
HETATM   51  H19 UNL     1      -0.912   0.214  -2.501  1.00  0.00           H  
HETATM   52  H20 UNL     1      -3.666  -1.990  -2.539  1.00  0.00           H  
HETATM   53  H21 UNL     1      -2.768  -0.664  -3.359  1.00  0.00           H  
HETATM   54  H22 UNL     1      -1.844  -2.118  -2.841  1.00  0.00           H  
HETATM   55  H23 UNL     1      -1.934  -2.857  -0.743  1.00  0.00           H  
HETATM   56  H24 UNL     1      -2.171  -0.673   1.377  1.00  0.00           H  
HETATM   57  H25 UNL     1      -2.386  -2.494   1.594  1.00  0.00           H  
HETATM   58  H26 UNL     1      -4.242  -2.389  -0.032  1.00  0.00           H  
HETATM   59  H27 UNL     1      -4.532  -1.094   1.237  1.00  0.00           H  
HETATM   60  H28 UNL     1      -6.465  -0.552  -3.131  1.00  0.00           H  
HETATM   61  H29 UNL     1      -4.595   3.430   0.508  1.00  0.00           H  
HETATM   62  H30 UNL     1      -4.022   2.722   2.085  1.00  0.00           H  
HETATM   63  H31 UNL     1      -6.912   2.446   1.183  1.00  0.00           H  
HETATM   64  H32 UNL     1      -6.434   4.037   1.805  1.00  0.00           H  
HETATM   65  H33 UNL     1      -6.340   2.528   2.864  1.00  0.00           H  
HETATM   66  H34 UNL     1       1.533   0.026  -1.912  1.00  0.00           H  
HETATM   67  H35 UNL     1       2.189  -1.578  -1.426  1.00  0.00           H  
HETATM   68  H36 UNL     1       3.200  -0.127  -1.296  1.00  0.00           H  
HETATM   69  H37 UNL     1       2.241   1.859   0.044  1.00  0.00           H  
HETATM   70  H38 UNL     1       1.666   1.291   1.693  1.00  0.00           H  
CONECT    1    2    2    2   33
CONECT    2    3
CONECT    3    4    9   32
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8   34   35
CONECT    8   36   37   38
CONECT    9   10   39   40
CONECT   10   11   30   41
CONECT   11   12   42   43
CONECT   12   13   44   45
CONECT   13   14   19   46
CONECT   14   15   30   47
CONECT   15   16   48   49
CONECT   16   17   50   51
CONECT   17   18   19   22
CONECT   18   52   53   54
CONECT   19   20   55
CONECT   20   21   56   57
CONECT   21   22   58   59
CONECT   22   23   25
CONECT   23   24   24   24
CONECT   24   60
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   61   62
CONECT   29   63   64   65
CONECT   30   31   32
CONECT   31   66   67   68
CONECT   32   69   70
END

HMDB0248451
     RDKit          3D
Anordrin
 70 73  0  0  0  0  0  0  0  0999 V2000
    4.2877    1.4342    3.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9749    1.0667    2.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5996    0.5952    1.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5082    1.1069    0.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8666    0.8485    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3024    0.1109    1.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7924    1.4087   -0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9975    2.2290   -1.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5961   -0.9269    1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452   -1.2558    1.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7975   -2.6435    0.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3370   -2.7808    0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2504   -1.6582   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1328   -0.2948    0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5930    0.8015   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769    0.3902   -1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3654   -0.7777   -1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6981   -1.4492   -2.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7329   -1.8105   -0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4556   -1.6479    0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8966   -1.4378    0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6821   -0.3742   -0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7792   -0.4293   -1.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6811   -0.4943   -2.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6317    0.8660    0.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7887    1.3459    0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8603    0.6869    0.5734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8072    2.6598    1.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1605    2.9521    1.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6187   -0.2145    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1819   -0.5165   -1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065    1.0278    0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    1.7495    4.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5819    2.0233   -0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3147    0.6043   -1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0727    2.6763   -1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5649    3.0839   -2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6263    1.5574   -2.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0054   -1.2979    0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1460   -1.3302    2.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7483   -1.0319    2.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4568   -3.0372   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0085   -3.3079    1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250   -3.0159    1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259   -3.7120   -0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1555   -1.7031   -1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1660   -0.3005    1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1856    1.4285    0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1650    1.5157   -0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1574    1.2614   -1.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9125    0.2136   -2.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6657   -1.9899   -2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682   -0.6636   -3.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8435   -2.1182   -2.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9338   -2.8569   -0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1706   -0.6735    1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856   -2.4937    1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2417   -2.3894   -0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5319   -1.0939    1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4648   -0.5516   -3.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5953    3.4302    0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0217    2.7225    2.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9117    2.4463    1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4340    4.0369    1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3404    2.5282    2.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5325    0.0255   -1.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890   -1.5775   -1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003   -0.1273   -1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2413    1.8590    0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6656    1.2913    1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  3  9  1  0
  9 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
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  3  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 14 30  1  0
 30 31  1  0
 30 32  1  0
 32  3  1  0
 30 10  1  0
 19 13  1  0
 22 17  1  0
  1 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 18 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 24 60  1  0
 28 61  1  0
 28 62  1  0
 29 63  1  0
 29 64  1  0
 29 65  1  0
 31 66  1  0
 31 67  1  0
 31 68  1  0
 32 69  1  0
 32 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₃₈O₄

Average Molecular Weight

438.608

Monoisotopic Molecular Weight

438.277009704

IUPAC Name

5,12-diethynyl-6,10-dimethyl-12-(propanoyloxy)tetracyclo[7.7.0.0^{2,6}.0^{10,14}]hexadecan-5-yl propanoate

Traditional Name

5,12-diethynyl-6,10-dimethyl-12-(propanoyloxy)tetracyclo[7.7.0.0^{2,6}.0^{10,14}]hexadecan-5-yl propanoate

CAS Registry Number

Not Available

SMILES

CCC(=O)OC1(CC2CCC3C4CCC(OC(=O)CC)(C#C)C4(C)CCC3C2(C)C1)C#C

InChI Identifier

InChI=1S/C28H38O4/c1-7-23(29)31-27(9-3)17-19-11-12-20-21(25(19,5)18-27)13-15-26(6)22(20)14-16-28(26,10-4)32-24(30)8-2/h3-4,19-22H,7-8,11-18H2,1-2,5-6H3

InChI Key

NOECSYBNZHIVHW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as androstane steroids. These are steroids with a structure based on the 19-carbon androstane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Androstane steroids

Direct Parent

Androstane steroids

Alternative Parents

Substituents

Androstane-skeleton
Ynone
Dicarboxylic acid or derivatives
Carboxylic acid ester
Acetylide
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	4.99	ALOGPS
logP	5.35	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Basic)	-6.8	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	122.53 m³·mol⁻¹	ChemAxon
Polarizability	50.51 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+H]+	200.266	30932474
DeepCCS	[M-H]-	197.908	30932474
DeepCCS	[M-2H]-	231.496	30932474
DeepCCS	[M+Na]+	206.725	30932474
AllCCS	[M+H]+	210.7	32859911
AllCCS	[M+H-H2O]+	208.8	32859911
AllCCS	[M+NH4]+	212.5	32859911
AllCCS	[M+Na]+	213.0	32859911
AllCCS	[M-H]-	209.0	32859911
AllCCS	[M+Na-2H]-	210.4	32859911
AllCCS	[M+HCOO]-	212.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Anordrin	CCC(=O)OC1(CC2CCC3C4CCC(OC(=O)CC)(C#C)C4(C)CCC3C2(C)C1)C#C	3697.8	Standard polar	33892256
Anordrin	CCC(=O)OC1(CC2CCC3C4CCC(OC(=O)CC)(C#C)C4(C)CCC3C2(C)C1)C#C	2956.6	Standard non polar	33892256
Anordrin	CCC(=O)OC1(CC2CCC3C4CCC(OC(=O)CC)(C#C)C4(C)CCC3C2(C)C1)C#C	2766.6	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 - Anordrin GC-MS (Non-derivatized) - 70eV, Positive	splash10-08i0-1039100000-0528b842f25e8eb70caf	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anordrin 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 - Anordrin 10V, Positive-QTOF	splash10-0a4l-5097000000-d9d487164ae924922f48	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anordrin 20V, Positive-QTOF	splash10-0006-1092000000-4eae05f409ec1d98a570	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anordrin 40V, Positive-QTOF	splash10-0ar0-6496100000-6c8b59c6f430c0f7a2e8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anordrin 10V, Negative-QTOF	splash10-0a4i-0009000000-39e97af48fd757a75449	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anordrin 20V, Negative-QTOF	splash10-05fr-9005000000-11d762a9cc396a94ae56	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anordrin 40V, Negative-QTOF	splash10-0a4i-1009000000-c78ca2b1cda82574d9f6	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Anordrin

METLIN ID

Not Available

PubChem Compound

76471300

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 Anordrin (HMDB0248451)

MOL for HMDB0248451 (Anordrin)

3D MOL for HMDB0248451 (Anordrin)

3D SDF for HMDB0248451 (Anordrin)

3D-SDF for HMDB0248451 (Anordrin)

PDB for HMDB0248451 (Anordrin)

3D PDB for HMDB0248451 (Anordrin)

SMILES for HMDB0248451 (Anordrin)

INCHI for HMDB0248451 (Anordrin)

Structure for HMDB0248451 (Anordrin)

3D Structure for HMDB0248451 (Anordrin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra