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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:46:37 UTC

Update Date

2021-09-26 22:58:45 UTC

HMDB ID

HMDB0248450

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Anordiol

Description

Anordiol 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 Anordiol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Anordiol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Anordiol 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

HMDB0248450
     RDKit          3D
Anordiol
 54 57  0  0  0  0  0  0  0  0999 V2000
   -5.5233    0.6099    0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7253   -0.2819    0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7627   -1.3222    0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2770   -2.5871    0.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576   -1.1173   -1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3396    0.1313   -0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696    0.3092   -1.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2403    1.3132   -1.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3474    1.0566   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3372   -0.0114    0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779   -1.3933    0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208   -1.5173    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443   -0.3065    0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628   -0.0345    2.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8003    0.8398   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042    1.9444    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546    1.2519    0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930   -0.2422    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335   -1.0219    0.8613 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8255   -0.5535   -1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8617   -0.7970   -2.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454    0.0285    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301    1.2592    1.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4937   -1.1627    1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2120    1.3903    1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1051   -2.6776   -0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9725   -0.9623   -1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5605   -2.0053   -1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0634    0.9902   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711    0.7376   -2.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8797   -0.6612   -2.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570    1.2987   -2.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7051    2.3208   -1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2139    2.0267    0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819    0.2447    1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3989   -1.9992   -0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0356   -1.9734    1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077   -1.5988   -0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747   -2.4218    0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4053   -0.1222    2.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275    0.9805    2.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7929   -0.8415    2.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0441    0.5422   -1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582    2.6821   -0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4104    2.5185    1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3666    1.3708    1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191    1.6453   -0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5339   -0.6010    0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023   -0.9976   -3.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9106    0.9722    2.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4801    1.8705    1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9199    1.9388    0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550   -2.1037    1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7571   -0.9593    2.2305 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 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  3  0
 10 22  1  0
 22 23  1  0
 22 24  1  0
 24  3  1  0
 22  6  1  0
 15  9  1  0
 18 13  1  0
  1 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 19 48  1  0
 21 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
M  END

  Mrv1652309112103462D          

 24 27  0  0  0  0            999 V2000
    5.4862    1.7361    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
    4.8245    0.2270    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
    6.1580    0.1647    0.0000 C   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
    6.7053    1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4706    1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0729    1.7746    0.0000 O   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
    2.8826    1.3960    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  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
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  3  0  0  0  0
 10 13  1  0  0  0  0
  6 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
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  3  0  0  0  0
 19 23  1  0  0  0  0
 17 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248450

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CC(O)(CC1CCC1C3CCC(O)(C#C)C3(C)CCC21)C#C

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O2/c1-5-21(23)13-15-7-8-16-17(19(15,3)14-21)9-11-20(4)18(16)10-12-22(20,24)6-2/h1-2,15-18,23-24H,7-14H2,3-4H3

> <INCHI_KEY>
HUUUMTTWAPMBMU-UHFFFAOYSA-N

> <FORMULA>
C22H30O2

> <MOLECULAR_WEIGHT>
326.48

> <EXACT_MASS>
326.224580206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.97061970058418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,13-diethynyl-2,14-dimethyltetracyclo[7.7.0.0^{2,6}.0^{10,14}]hexadecane-4,13-diol

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
3.062891685333333

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.594932091896002

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.775529886748586

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6637767030046886

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
94.96979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,13-diethynyl-2,14-dimethyltetracyclo[7.7.0.0^{2,6}.0^{10,14}]hexadecane-4,13-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248450
     RDKit          3D
Anordiol
 54 57  0  0  0  0  0  0  0  0999 V2000
   -5.5233    0.6099    0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7253   -0.2819    0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7627   -1.3222    0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2770   -2.5871    0.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576   -1.1173   -1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3396    0.1313   -0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696    0.3092   -1.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2403    1.3132   -1.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3474    1.0566   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3372   -0.0114    0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779   -1.3933    0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208   -1.5173    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443   -0.3065    0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628   -0.0345    2.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8003    0.8398   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042    1.9444    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546    1.2519    0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930   -0.2422    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335   -1.0219    0.8613 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8255   -0.5535   -1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8617   -0.7970   -2.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454    0.0285    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301    1.2592    1.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4937   -1.1627    1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2120    1.3903    1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1051   -2.6776   -0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9725   -0.9623   -1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5605   -2.0053   -1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0634    0.9902   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711    0.7376   -2.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8797   -0.6612   -2.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570    1.2987   -2.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7051    2.3208   -1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2139    2.0267    0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819    0.2447    1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3989   -1.9992   -0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0356   -1.9734    1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077   -1.5988   -0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747   -2.4218    0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4053   -0.1222    2.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275    0.9805    2.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7929   -0.8415    2.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0441    0.5422   -1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582    2.6821   -0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4104    2.5185    1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3666    1.3708    1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191    1.6453   -0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5339   -0.6010    0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023   -0.9976   -3.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9106    0.9722    2.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4801    1.8705    1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9199    1.9388    0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550   -2.1037    1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7571   -0.9593    2.2305 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 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  3  0
 10 22  1  0
 22 23  1  0
 22 24  1  0
 24  3  1  0
 22  6  1  0
 15  9  1  0
 18 13  1  0
  1 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 19 48  1  0
 21 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  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      10.241   3.241   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.550   1.865   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.574   3.056   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.054   2.806   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.510   1.366   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.486   0.174   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.006   0.424   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      11.495   0.307   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.088   1.793   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.517   2.368   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.945   2.943   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.336   3.313   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.942  -1.266   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.423  -1.516   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.447  -0.325   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.991   1.116   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.788   2.079   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.502   1.233   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.909  -0.253   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.513   2.414   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.525   3.595   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.979   0.999   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.381   2.606   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   10                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    7   14                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    2   11   13                                             
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10                                                            
CONECT   14    6   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16    5   18   24                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   21   23                                             
CONECT   20   19   16                                                       
CONECT   21   19   22                                                       
CONECT   22   21                                                            
CONECT   23   19                                                            
CONECT   24   17                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0248450
HETATM    1  C1  UNL     1      -5.523   0.610   0.836  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.725  -0.282   0.600  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.763  -1.322   0.316  1.00  0.00           C  
HETATM    4  O1  UNL     1      -4.277  -2.587   0.475  1.00  0.00           O  
HETATM    5  C4  UNL     1      -3.158  -1.117  -1.080  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.340   0.131  -0.841  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.270   0.309  -1.871  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.240   1.313  -1.458  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.347   1.057  -0.092  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.337  -0.011   0.689  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.178  -1.393   0.509  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.621  -1.517   0.164  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.344  -0.307   0.604  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.363  -0.035   2.054  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.800   0.840  -0.238  1.00  0.00           C  
HETATM   16  C15 UNL     1       2.704   1.944   0.130  1.00  0.00           C  
HETATM   17  C16 UNL     1       4.055   1.252   0.336  1.00  0.00           C  
HETATM   18  C17 UNL     1       3.793  -0.242   0.101  1.00  0.00           C  
HETATM   19  O2  UNL     1       4.633  -1.022   0.861  1.00  0.00           O  
HETATM   20  C18 UNL     1       3.825  -0.554  -1.313  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.862  -0.797  -2.498  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.845   0.029   0.547  1.00  0.00           C  
HETATM   23  C21 UNL     1      -2.330   1.259   1.326  1.00  0.00           C  
HETATM   24  C22 UNL     1      -2.494  -1.163   1.166  1.00  0.00           C  
HETATM   25  H1  UNL     1      -6.212   1.390   1.058  1.00  0.00           H  
HETATM   26  H2  UNL     1      -5.105  -2.678  -0.026  1.00  0.00           H  
HETATM   27  H3  UNL     1      -3.973  -0.962  -1.817  1.00  0.00           H  
HETATM   28  H4  UNL     1      -2.561  -2.005  -1.290  1.00  0.00           H  
HETATM   29  H5  UNL     1      -3.063   0.990  -0.962  1.00  0.00           H  
HETATM   30  H6  UNL     1      -1.771   0.738  -2.790  1.00  0.00           H  
HETATM   31  H7  UNL     1      -0.880  -0.661  -2.174  1.00  0.00           H  
HETATM   32  H8  UNL     1       0.557   1.299  -2.260  1.00  0.00           H  
HETATM   33  H9  UNL     1      -0.705   2.321  -1.556  1.00  0.00           H  
HETATM   34  H10 UNL     1       0.214   2.027   0.476  1.00  0.00           H  
HETATM   35  H11 UNL     1      -0.182   0.245   1.783  1.00  0.00           H  
HETATM   36  H12 UNL     1      -0.399  -1.999  -0.244  1.00  0.00           H  
HETATM   37  H13 UNL     1       0.036  -1.973   1.471  1.00  0.00           H  
HETATM   38  H14 UNL     1       1.708  -1.599  -0.940  1.00  0.00           H  
HETATM   39  H15 UNL     1       2.075  -2.422   0.617  1.00  0.00           H  
HETATM   40  H16 UNL     1       3.405  -0.122   2.486  1.00  0.00           H  
HETATM   41  H17 UNL     1       2.027   0.981   2.355  1.00  0.00           H  
HETATM   42  H18 UNL     1       1.793  -0.841   2.602  1.00  0.00           H  
HETATM   43  H19 UNL     1       2.044   0.542  -1.303  1.00  0.00           H  
HETATM   44  H20 UNL     1       2.758   2.682  -0.705  1.00  0.00           H  
HETATM   45  H21 UNL     1       2.410   2.518   1.025  1.00  0.00           H  
HETATM   46  H22 UNL     1       4.367   1.371   1.402  1.00  0.00           H  
HETATM   47  H23 UNL     1       4.819   1.645  -0.337  1.00  0.00           H  
HETATM   48  H24 UNL     1       5.534  -0.601   0.832  1.00  0.00           H  
HETATM   49  H25 UNL     1       3.902  -0.998  -3.550  1.00  0.00           H  
HETATM   50  H26 UNL     1      -2.911   0.972   2.222  1.00  0.00           H  
HETATM   51  H27 UNL     1      -1.480   1.870   1.688  1.00  0.00           H  
HETATM   52  H28 UNL     1      -2.920   1.939   0.659  1.00  0.00           H  
HETATM   53  H29 UNL     1      -1.955  -2.104   1.072  1.00  0.00           H  
HETATM   54  H30 UNL     1      -2.757  -0.959   2.230  1.00  0.00           H  
CONECT    1    2    2    2   25
CONECT    2    3
CONECT    3    4    5   24
CONECT    4   26
CONECT    5    6   27   28
CONECT    6    7   22   29
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10   15   34
CONECT   10   11   22   35
CONECT   11   12   36   37
CONECT   12   13   38   39
CONECT   13   14   15   18
CONECT   14   40   41   42
CONECT   15   16   43
CONECT   16   17   44   45
CONECT   17   18   46   47
CONECT   18   19   20
CONECT   19   48
CONECT   20   21   21   21
CONECT   21   49
CONECT   22   23   24
CONECT   23   50   51   52
CONECT   24   53   54
END

HMDB0248450
     RDKit          3D
Anordiol
 54 57  0  0  0  0  0  0  0  0999 V2000
   -5.5233    0.6099    0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7253   -0.2819    0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7627   -1.3222    0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2770   -2.5871    0.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576   -1.1173   -1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3396    0.1313   -0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696    0.3092   -1.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2403    1.3132   -1.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3474    1.0566   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3372   -0.0114    0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779   -1.3933    0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208   -1.5173    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443   -0.3065    0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628   -0.0345    2.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8003    0.8398   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042    1.9444    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546    1.2519    0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930   -0.2422    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335   -1.0219    0.8613 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8255   -0.5535   -1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8617   -0.7970   -2.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454    0.0285    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301    1.2592    1.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4937   -1.1627    1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2120    1.3903    1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1051   -2.6776   -0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9725   -0.9623   -1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5605   -2.0053   -1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0634    0.9902   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711    0.7376   -2.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8797   -0.6612   -2.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570    1.2987   -2.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7051    2.3208   -1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2139    2.0267    0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819    0.2447    1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3989   -1.9992   -0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0356   -1.9734    1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077   -1.5988   -0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747   -2.4218    0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4053   -0.1222    2.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275    0.9805    2.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7929   -0.8415    2.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0441    0.5422   -1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582    2.6821   -0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4104    2.5185    1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3666    1.3708    1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191    1.6453   -0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5339   -0.6010    0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023   -0.9976   -3.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9106    0.9722    2.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4801    1.8705    1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9199    1.9388    0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550   -2.1037    1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7571   -0.9593    2.2305 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 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  3  0
 10 22  1  0
 22 23  1  0
 22 24  1  0
 24  3  1  0
 22  6  1  0
 15  9  1  0
 18 13  1  0
  1 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 19 48  1  0
 21 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₃₀O₂

Average Molecular Weight

326.48

Monoisotopic Molecular Weight

326.224580206

IUPAC Name

4,13-diethynyl-2,14-dimethyltetracyclo[7.7.0.0^{2,6}.0^{10,14}]hexadecane-4,13-diol

Traditional Name

4,13-diethynyl-2,14-dimethyltetracyclo[7.7.0.0^{2,6}.0^{10,14}]hexadecane-4,13-diol

CAS Registry Number

Not Available

SMILES

CC12CC(O)(CC1CCC1C3CCC(O)(C#C)C3(C)CCC21)C#C

InChI Identifier

InChI=1S/C22H30O2/c1-5-21(23)13-15-7-8-16-17(19(15,3)14-21)9-11-20(4)18(16)10-12-22(20,24)6-2/h1-2,15-18,23-24H,7-14H2,3-4H3

InChI Key

HUUUMTTWAPMBMU-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
Tertiary alcohol
Cyclic alcohol
Acetylide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
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	2.99	ALOGPS
logP	3.06	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	16.78	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	94.97 m³·mol⁻¹	ChemAxon
Polarizability	37.97 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	210.385	30932474
DeepCCS	[M+Na]+	185.669	30932474
AllCCS	[M+H]+	183.3	32859911
AllCCS	[M+H-H2O]+	180.4	32859911
AllCCS	[M+NH4]+	185.9	32859911
AllCCS	[M+Na]+	186.7	32859911
AllCCS	[M-H]-	189.9	32859911
AllCCS	[M+Na-2H]-	190.2	32859911
AllCCS	[M+HCOO]-	190.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Anordiol	CC12CC(O)(CC1CCC1C3CCC(O)(C#C)C3(C)CCC21)C#C	3590.8	Standard polar	33892256
Anordiol	CC12CC(O)(CC1CCC1C3CCC(O)(C#C)C3(C)CCC21)C#C	2606.7	Standard non polar	33892256
Anordiol	CC12CC(O)(CC1CCC1C3CCC(O)(C#C)C3(C)CCC21)C#C	2656.8	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 - Anordiol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aba-0292000000-5856e9fc286b46c652f6	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anordiol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anordiol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anordiol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anordiol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anordiol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anordiol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anordiol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	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 - Anordiol 10V, Positive-QTOF	splash10-0a6r-0039000000-fcd11a9a827ec2294009	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anordiol 20V, Positive-QTOF	splash10-0a5c-0971000000-c837dd39dbe48c2ee1e6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anordiol 40V, Positive-QTOF	splash10-0avi-2590000000-c27e0ad926640d7af5c2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anordiol 10V, Negative-QTOF	splash10-004i-0009000000-92a2d196612d55582267	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anordiol 20V, Negative-QTOF	splash10-004i-0009000000-6a15da6000857063999b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anordiol 40V, Negative-QTOF	splash10-0002-0091000000-e57289e669b3c4d08b79	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

10708944

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Anordiol

METLIN ID

Not Available

PubChem Compound

21953304

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 Anordiol (HMDB0248450)

MOL for HMDB0248450 (Anordiol)

3D MOL for HMDB0248450 (Anordiol)

3D SDF for HMDB0248450 (Anordiol)

3D-SDF for HMDB0248450 (Anordiol)

PDB for HMDB0248450 (Anordiol)

3D PDB for HMDB0248450 (Anordiol)

SMILES for HMDB0248450 (Anordiol)

INCHI for HMDB0248450 (Anordiol)

Structure for HMDB0248450 (Anordiol)

3D Structure for HMDB0248450 (Anordiol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra