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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:17:06 UTC

Update Date

2021-09-26 22:55:11 UTC

HMDB ID

HMDB0246252

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3alpha-Androstanediol glucuronide

Description

3alpha-Androstanediol glucuronide belongs to the class of organic compounds known as steroid glucuronide conjugates. These are sterol lipids containing a glucuronide moiety linked to the steroid skeleton. Based on a literature review a significant number of articles have been published on 3alpha-Androstanediol glucuronide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3alpha-androstanediol glucuronide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3alpha-Androstanediol glucuronide 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


  Mrv1652309112101172D          

 33 37  0  0  0  0            999 V2000
    4.5466   -0.5086    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
    5.3587   -0.3634    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
    6.4511    0.5577    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
    5.1072    1.0432    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
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    7.2632    0.7029    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920    2.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041    3.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4481    2.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7284    3.3211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9799    1.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3844    3.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7602    3.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1996    1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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 17 18  1  0  0  0  0
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  5 21  1  0  0  0  0
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 28 30  1  0  0  0  0
 25 31  1  0  0  0  0
 24 32  1  0  0  0  0
 23 33  1  0  0  0  0
M  END

HMDB0248013
     RDKit          3D
Adiol 3-G
 73 77  0  0  0  0  0  0  0  0999 V2000
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    8.0642   -0.6866   -1.0860 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5745    1.4867    0.9602 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2597    0.9758    0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112101172D          

 33 37  0  0  0  0            999 V2000
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4511    0.5577    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
    5.1072    1.0432    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
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M  END
> <DATABASE_ID>
HMDB0246252

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CCC4CC(CCC34C)OC3OC(C(O)C(O)C3O)C(O)=O)C1CCC2O

> <INCHI_IDENTIFIER>
InChI=1S/C25H40O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-21,23,26-29H,3-11H2,1-2H3,(H,30,31)

> <INCHI_KEY>
GYNWSIBKBBWJJW-UHFFFAOYSA-N

> <FORMULA>
C25H40O8

> <MOLECULAR_WEIGHT>
468.587

> <EXACT_MASS>
468.272318248

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
51.424050310711664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-({14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl}oxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.753195723333332

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.227618832093913

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4672635320811445

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8837467759708947

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
116.91189999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-({14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl}oxy)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248013
     RDKit          3D
Adiol 3-G
 73 77  0  0  0  0  0  0  0  0999 V2000
   -5.5202   -0.6751   -2.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9306   -0.6050   -0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1236   -1.8349   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0602   -1.7130    0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2427   -0.4857    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1150    0.7089    0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4232    2.0245    0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613    1.9489    1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2946    0.8943    0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1301    0.9963    1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0086   -0.0317    0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0867    0.3797   -0.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3273   -0.0627    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8909   -0.9241   -0.8268 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7732   -0.2819   -1.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0836   -1.1414   -2.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5498   -2.2727   -2.9180 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9409   -0.7527   -3.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0131    0.1988   -0.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0642   -0.6866   -1.0860 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7000    0.5008    0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5745    1.4867    0.9602 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2597    0.9758    0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9872    1.2203    1.9802 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568   -0.8739   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299   -1.4894    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9266   -0.4492    0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0460   -0.7746    2.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2015    0.6831   -0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2837    1.6866   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4367    0.9556    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1175   -0.5141    0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8601   -0.9684    1.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7093   -1.0650   -2.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7504    0.3457   -2.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4205   -1.3019   -2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7901   -2.6664   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5978   -2.0872   -1.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6019   -1.5898    1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4694   -2.6399    0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0379   -0.5237   -0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486    0.6437    1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0460    2.8045    0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410    2.2634   -0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6735    2.9272    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123    1.6330    2.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3352    1.0237   -0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494    2.0398    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686    0.8925    2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3402   -0.7310    1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1506   -0.7528    1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207    0.6124   -2.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7708   -1.3407   -4.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3042    1.1588   -1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6730   -0.6910   -0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8242   -0.4310    1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2771    1.6330    0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2076    1.9457    0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2305    0.4897    2.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139   -1.7285   -0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9009   -0.3427   -1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657   -2.0912   -0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623   -2.2099    0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207   -1.8331    2.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4931   -0.1328    3.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184   -0.7531    2.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7329    0.8861   -1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9751    2.5768    0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6444    2.0606   -1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3882    1.1295   -0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5939    1.3256    1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9441   -1.1175   -0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4568   -0.4858    2.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  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  2  0
 16 18  1  0
 15 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 11 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  6 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 29  2  1  0
 32  2  1  0
 27  5  1  0
 27  9  1  0
 23 13  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 13 51  1  0
 15 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 26 63  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  0
 33 73  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       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.978  -1.480   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      14.081   2.761   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.089   3.938   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.612   5.386   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.128   5.657   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.120   4.480   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      15.597   3.032   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      17.636   4.751   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      18.160   6.199   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      18.629   3.574   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      15.651   7.106   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      12.619   6.564   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      11.573   3.667   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   11                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   21                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10    2   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   18   20                                             
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   14   19                                                  
CONECT   19   18                                                            
CONECT   20   14                                                            
CONECT   21    5   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24   33                                                  
CONECT   24   23   25   32                                                  
CONECT   25   24   26   31                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   22                                                       
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   25                                                            
CONECT   32   24                                                            
CONECT   33   23                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

COMPND    HMDB0246252
HETATM    1  C1  UNL     1      -5.034   1.848   0.606  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.848   0.811  -0.434  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.950   1.162  -1.557  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.508   0.936  -1.264  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.272   0.539   0.174  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.072  -0.689   0.560  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.497  -1.963   0.048  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.043  -2.123   0.082  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.242  -0.889  -0.233  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.156  -1.118   0.317  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.004   0.096   0.124  1.00  0.00           C  
HETATM   12  O1  UNL     1       3.236  -0.123   0.724  1.00  0.00           O  
HETATM   13  C12 UNL     1       4.272  -0.101  -0.232  1.00  0.00           C  
HETATM   14  O2  UNL     1       5.104   0.949   0.123  1.00  0.00           O  
HETATM   15  C13 UNL     1       6.241   1.004  -0.666  1.00  0.00           C  
HETATM   16  C14 UNL     1       6.976   2.249  -0.354  1.00  0.00           C  
HETATM   17  O3  UNL     1       8.046   2.497  -0.963  1.00  0.00           O  
HETATM   18  O4  UNL     1       6.538   3.167   0.588  1.00  0.00           O  
HETATM   19  C15 UNL     1       7.104  -0.174  -0.321  1.00  0.00           C  
HETATM   20  O5  UNL     1       7.534  -0.162   0.996  1.00  0.00           O  
HETATM   21  C16 UNL     1       6.362  -1.435  -0.642  1.00  0.00           C  
HETATM   22  O6  UNL     1       6.498  -1.710  -2.000  1.00  0.00           O  
HETATM   23  C17 UNL     1       4.936  -1.439  -0.204  1.00  0.00           C  
HETATM   24  O7  UNL     1       4.218  -2.279  -1.084  1.00  0.00           O  
HETATM   25  C18 UNL     1       1.418   1.357   0.671  1.00  0.00           C  
HETATM   26  C19 UNL     1      -0.031   1.548   0.274  1.00  0.00           C  
HETATM   27  C20 UNL     1      -0.834   0.275   0.477  1.00  0.00           C  
HETATM   28  C21 UNL     1      -0.753  -0.023   1.981  1.00  0.00           C  
HETATM   29  C22 UNL     1      -4.465  -0.555   0.084  1.00  0.00           C  
HETATM   30  C23 UNL     1      -5.544  -0.838   1.053  1.00  0.00           C  
HETATM   31  C24 UNL     1      -6.770  -0.203   0.392  1.00  0.00           C  
HETATM   32  C25 UNL     1      -6.261   0.420  -0.906  1.00  0.00           C  
HETATM   33  O8  UNL     1      -6.197  -0.527  -1.925  1.00  0.00           O  
HETATM   34  H1  UNL     1      -4.455   2.785   0.351  1.00  0.00           H  
HETATM   35  H2  UNL     1      -6.096   2.235   0.681  1.00  0.00           H  
HETATM   36  H3  UNL     1      -4.809   1.508   1.648  1.00  0.00           H  
HETATM   37  H4  UNL     1      -4.161   2.198  -1.947  1.00  0.00           H  
HETATM   38  H5  UNL     1      -4.218   0.493  -2.428  1.00  0.00           H  
HETATM   39  H6  UNL     1      -1.961   1.899  -1.416  1.00  0.00           H  
HETATM   40  H7  UNL     1      -2.012   0.198  -1.924  1.00  0.00           H  
HETATM   41  H8  UNL     1      -2.561   1.394   0.823  1.00  0.00           H  
HETATM   42  H9  UNL     1      -3.095  -0.719   1.685  1.00  0.00           H  
HETATM   43  H10 UNL     1      -2.975  -2.800   0.611  1.00  0.00           H  
HETATM   44  H11 UNL     1      -2.869  -2.093  -1.011  1.00  0.00           H  
HETATM   45  H12 UNL     1      -0.749  -2.882  -0.705  1.00  0.00           H  
HETATM   46  H13 UNL     1      -0.727  -2.607   1.044  1.00  0.00           H  
HETATM   47  H14 UNL     1      -0.135  -0.718  -1.309  1.00  0.00           H  
HETATM   48  H15 UNL     1       1.594  -1.942  -0.283  1.00  0.00           H  
HETATM   49  H16 UNL     1       1.112  -1.485   1.358  1.00  0.00           H  
HETATM   50  H17 UNL     1       2.147   0.235  -0.971  1.00  0.00           H  
HETATM   51  H18 UNL     1       3.824   0.090  -1.238  1.00  0.00           H  
HETATM   52  H19 UNL     1       5.989   0.926  -1.746  1.00  0.00           H  
HETATM   53  H20 UNL     1       5.565   3.182   0.856  1.00  0.00           H  
HETATM   54  H21 UNL     1       8.022  -0.159  -0.966  1.00  0.00           H  
HETATM   55  H22 UNL     1       7.223  -0.936   1.518  1.00  0.00           H  
HETATM   56  H23 UNL     1       6.872  -2.284  -0.109  1.00  0.00           H  
HETATM   57  H24 UNL     1       7.372  -1.463  -2.350  1.00  0.00           H  
HETATM   58  H25 UNL     1       4.835  -1.935   0.801  1.00  0.00           H  
HETATM   59  H26 UNL     1       4.482  -2.015  -1.997  1.00  0.00           H  
HETATM   60  H27 UNL     1       1.984   2.209   0.191  1.00  0.00           H  
HETATM   61  H28 UNL     1       1.584   1.495   1.761  1.00  0.00           H  
HETATM   62  H29 UNL     1      -0.030   1.894  -0.771  1.00  0.00           H  
HETATM   63  H30 UNL     1      -0.447   2.326   0.946  1.00  0.00           H  
HETATM   64  H31 UNL     1       0.262   0.068   2.370  1.00  0.00           H  
HETATM   65  H32 UNL     1      -1.151  -1.005   2.232  1.00  0.00           H  
HETATM   66  H33 UNL     1      -1.381   0.732   2.536  1.00  0.00           H  
HETATM   67  H34 UNL     1      -4.645  -1.246  -0.797  1.00  0.00           H  
HETATM   68  H35 UNL     1      -5.383  -0.470   2.070  1.00  0.00           H  
HETATM   69  H36 UNL     1      -5.704  -1.945   1.140  1.00  0.00           H  
HETATM   70  H37 UNL     1      -7.221   0.571   1.047  1.00  0.00           H  
HETATM   71  H38 UNL     1      -7.508  -1.007   0.157  1.00  0.00           H  
HETATM   72  H39 UNL     1      -6.798   1.330  -1.178  1.00  0.00           H  
HETATM   73  H40 UNL     1      -7.095  -0.559  -2.335  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   29   32
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6   27   41
CONECT    6    7   29   42
CONECT    7    8   43   44
CONECT    8    9   45   46
CONECT    9   10   27   47
CONECT   10   11   48   49
CONECT   11   12   25   50
CONECT   12   13
CONECT   13   14   23   51
CONECT   14   15
CONECT   15   16   19   52
CONECT   16   17   17   18
CONECT   18   53
CONECT   19   20   21   54
CONECT   20   55
CONECT   21   22   23   56
CONECT   22   57
CONECT   23   24   58
CONECT   24   59
CONECT   25   26   60   61
CONECT   26   27   62   63
CONECT   27   28
CONECT   28   64   65   66
CONECT   29   30   67
CONECT   30   31   68   69
CONECT   31   32   70   71
CONECT   32   33   72
CONECT   33   73
END

HMDB0248013
     RDKit          3D
Adiol 3-G
 73 77  0  0  0  0  0  0  0  0999 V2000
   -5.5202   -0.6751   -2.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9306   -0.6050   -0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1236   -1.8349   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0602   -1.7130    0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2427   -0.4857    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1150    0.7089    0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4232    2.0245    0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613    1.9489    1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2946    0.8943    0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1301    0.9963    1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0086   -0.0317    0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0867    0.3797   -0.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3273   -0.0627    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8909   -0.9241   -0.8268 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7732   -0.2819   -1.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0836   -1.1414   -2.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5498   -2.2727   -2.9180 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9409   -0.7527   -3.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0131    0.1988   -0.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0642   -0.6866   -1.0860 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7000    0.5008    0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5745    1.4867    0.9602 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2597    0.9758    0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9872    1.2203    1.9802 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568   -0.8739   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299   -1.4894    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9266   -0.4492    0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0460   -0.7746    2.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2015    0.6831   -0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2837    1.6866   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4367    0.9556    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1175   -0.5141    0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8601   -0.9684    1.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7093   -1.0650   -2.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7504    0.3457   -2.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4205   -1.3019   -2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7901   -2.6664   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5978   -2.0872   -1.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6019   -1.5898    1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4694   -2.6399    0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0379   -0.5237   -0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486    0.6437    1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0460    2.8045    0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410    2.2634   -0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6735    2.9272    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123    1.6330    2.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3352    1.0237   -0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494    2.0398    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686    0.8925    2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3402   -0.7310    1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1506   -0.7528    1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207    0.6124   -2.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7708   -1.3407   -4.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3042    1.1588   -1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6730   -0.6910   -0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8242   -0.4310    1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2771    1.6330    0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2076    1.9457    0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2305    0.4897    2.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139   -1.7285   -0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9009   -0.3427   -1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657   -2.0912   -0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623   -2.2099    0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207   -1.8331    2.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4931   -0.1328    3.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184   -0.7531    2.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7329    0.8861   -1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9751    2.5768    0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6444    2.0606   -1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3882    1.1295   -0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5939    1.3256    1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9441   -1.1175   -0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4568   -0.4858    2.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  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  2  0
 16 18  1  0
 15 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 11 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  6 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 29  2  1  0
 32  2  1  0
 27  5  1  0
 27  9  1  0
 23 13  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 13 51  1  0
 15 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 26 63  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  0
 33 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3a-Androstanediol glucuronide	Generator
3Α-androstanediol glucuronide	Generator

Chemical Formula

C₂₅H₄₀O₈

Average Molecular Weight

468.587

Monoisotopic Molecular Weight

468.272318248

IUPAC Name

3,4,5-trihydroxy-6-({14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl}oxy)oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-({14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl}oxy)oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CCC4CC(CCC34C)OC3OC(C(O)C(O)C3O)C(O)=O)C1CCC2O

InChI Identifier

InChI=1S/C25H40O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-21,23,26-29H,3-11H2,1-2H3,(H,30,31)

InChI Key

GYNWSIBKBBWJJW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid glucuronide conjugates. These are sterol lipids containing a glucuronide moiety linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroid glucuronide conjugates

Alternative Parents

Substituents

Steroid-glucuronide-skeleton
Androstane-skeleton
17-hydroxysteroid
Hydroxysteroid
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Hydroxy acid
Pyran
Oxane
Monosaccharide
Cyclic alcohol
Secondary alcohol
Monocarboxylic acid or derivatives
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	1.77	ALOGPS
logP	1.75	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.47	ChemAxon
pKa (Strongest Basic)	-0.88	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	116.91 m³·mol⁻¹	ChemAxon
Polarizability	51.42 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]-	241.499	30932474
DeepCCS	[M+Na]+	217.269	30932474
AllCCS	[M+H]+	215.7	32859911
AllCCS	[M+H-H2O]+	214.0	32859911
AllCCS	[M+NH4]+	217.1	32859911
AllCCS	[M+Na]+	217.5	32859911
AllCCS	[M-H]-	203.6	32859911
AllCCS	[M+Na-2H]-	205.0	32859911
AllCCS	[M+HCOO]-	206.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3alpha-Androstanediol glucuronide	CC12CCC3C(CCC4CC(CCC34C)OC3OC(C(O)C(O)C3O)C(O)=O)C1CCC2O	4038.1	Semi standard non polar	33892256
3alpha-Androstanediol glucuronide	CC12CCC3C(CCC4CC(CCC34C)OC3OC(C(O)C(O)C3O)C(O)=O)C1CCC2O	4038.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3alpha-Androstanediol glucuronide,1TMS,isomer #2	CC12CCC3C(CCC4CC(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C)C5O)CCC43C)C1CCC2O	4058.2	Semi standard non polar	33892256
3alpha-Androstanediol glucuronide,1TMS,isomer #2	CC12CCC3C(CCC4CC(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C)C5O)CCC43C)C1CCC2O	3600.9	Standard non polar	33892256
3alpha-Androstanediol glucuronide,1TMS,isomer #2	CC12CCC3C(CCC4CC(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C)C5O)CCC43C)C1CCC2O	4802.1	Standard polar	33892256
3alpha-Androstanediol glucuronide,1TMS,isomer #3	CC12CCC3C(CCC4CC(OC5OC(C(=O)O)C(O)C(O)C5O[Si](C)(C)C)CCC43C)C1CCC2O	4051.8	Semi standard non polar	33892256
3alpha-Androstanediol glucuronide,1TMS,isomer #3	CC12CCC3C(CCC4CC(OC5OC(C(=O)O)C(O)C(O)C5O[Si](C)(C)C)CCC43C)C1CCC2O	3574.4	Standard non polar	33892256
3alpha-Androstanediol glucuronide,1TMS,isomer #3	CC12CCC3C(CCC4CC(OC5OC(C(=O)O)C(O)C(O)C5O[Si](C)(C)C)CCC43C)C1CCC2O	4806.9	Standard polar	33892256
3alpha-Androstanediol glucuronide,1TMS,isomer #4	CC12CCC3C(CCC4CC(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O)C5O)CCC43C)C1CCC2O	3992.4	Semi standard non polar	33892256
3alpha-Androstanediol glucuronide,1TMS,isomer #4	CC12CCC3C(CCC4CC(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O)C5O)CCC43C)C1CCC2O	3621.9	Standard non polar	33892256
3alpha-Androstanediol glucuronide,1TMS,isomer #4	CC12CCC3C(CCC4CC(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O)C5O)CCC43C)C1CCC2O	4811.4	Standard polar	33892256
3alpha-Androstanediol glucuronide,1TMS,isomer #5	CC12CCC(OC3OC(C(=O)O)C(O)C(O)C3O)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C)CCC12	4071.7	Semi standard non polar	33892256
3alpha-Androstanediol glucuronide,1TMS,isomer #5	CC12CCC(OC3OC(C(=O)O)C(O)C(O)C3O)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C)CCC12	3523.3	Standard non polar	33892256
3alpha-Androstanediol glucuronide,1TMS,isomer #5	CC12CCC(OC3OC(C(=O)O)C(O)C(O)C3O)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C)CCC12	4756.9	Standard polar	33892256
3alpha-Androstanediol glucuronide,2TMS,isomer #1	CC12CCC3C(CCC4CC(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)CCC43C)C1CCC2O	3960.8	Semi standard non polar	33892256
3alpha-Androstanediol glucuronide,2TMS,isomer #1	CC12CCC3C(CCC4CC(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)CCC43C)C1CCC2O	3713.4	Standard non polar	33892256
3alpha-Androstanediol glucuronide,2TMS,isomer #1	CC12CCC3C(CCC4CC(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)CCC43C)C1CCC2O	4731.3	Standard polar	33892256
3alpha-Androstanediol glucuronide,2TMS,isomer #10	CC12CCC(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C)CCC12	3948.7	Semi standard non polar	33892256
3alpha-Androstanediol glucuronide,2TMS,isomer #10	CC12CCC(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C)CCC12	3642.7	Standard non polar	33892256
3alpha-Androstanediol glucuronide,2TMS,isomer #10	CC12CCC(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C)CCC12	4675.6	Standard polar	33892256
3alpha-Androstanediol glucuronide,2TMS,isomer #6	CC12CCC3C(CCC4CC(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CCC43C)C1CCC2O	4055.2	Semi standard non polar	33892256
3alpha-Androstanediol glucuronide,2TMS,isomer #6	CC12CCC3C(CCC4CC(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CCC43C)C1CCC2O	3665.1	Standard non polar	33892256
3alpha-Androstanediol glucuronide,2TMS,isomer #6	CC12CCC3C(CCC4CC(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CCC43C)C1CCC2O	4705.3	Standard polar	33892256
3alpha-Androstanediol glucuronide,2TMS,isomer #7	CC12CCC(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C)CCC12	4039.7	Semi standard non polar	33892256
3alpha-Androstanediol glucuronide,2TMS,isomer #7	CC12CCC(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C)CCC12	3632.2	Standard non polar	33892256
3alpha-Androstanediol glucuronide,2TMS,isomer #7	CC12CCC(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C)CCC12	4680.3	Standard polar	33892256
3alpha-Androstanediol glucuronide,3TMS,isomer #1	CC12CCC3C(CCC4CC(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)CCC43C)C1CCC2O	3902.9	Semi standard non polar	33892256
3alpha-Androstanediol glucuronide,3TMS,isomer #1	CC12CCC3C(CCC4CC(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)CCC43C)C1CCC2O	3807.0	Standard non polar	33892256
3alpha-Androstanediol glucuronide,3TMS,isomer #1	CC12CCC3C(CCC4CC(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)CCC43C)C1CCC2O	4585.6	Standard polar	33892256
3alpha-Androstanediol glucuronide,3TMS,isomer #3	CC12CCC(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C)CCC12	3865.9	Semi standard non polar	33892256
3alpha-Androstanediol glucuronide,3TMS,isomer #3	CC12CCC(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C)CCC12	3724.0	Standard non polar	33892256
3alpha-Androstanediol glucuronide,3TMS,isomer #3	CC12CCC(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C)CCC12	4555.4	Standard polar	33892256
3alpha-Androstanediol glucuronide,3TMS,isomer #7	CC12CCC3C(CCC4CC(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CCC43C)C1CCC2O	3903.2	Semi standard non polar	33892256
3alpha-Androstanediol glucuronide,3TMS,isomer #7	CC12CCC3C(CCC4CC(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CCC43C)C1CCC2O	3776.4	Standard non polar	33892256
3alpha-Androstanediol glucuronide,3TMS,isomer #7	CC12CCC3C(CCC4CC(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CCC43C)C1CCC2O	4579.3	Standard polar	33892256
3alpha-Androstanediol glucuronide,3TMS,isomer #8	CC12CCC(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C)CCC12	3832.8	Semi standard non polar	33892256
3alpha-Androstanediol glucuronide,3TMS,isomer #8	CC12CCC(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C)CCC12	3750.3	Standard non polar	33892256
3alpha-Androstanediol glucuronide,3TMS,isomer #8	CC12CCC(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C)CCC12	4563.4	Standard polar	33892256
3alpha-Androstanediol glucuronide,4TMS,isomer #1	CC12CCC3C(CCC4CC(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CCC43C)C1CCC2O	3875.7	Semi standard non polar	33892256
3alpha-Androstanediol glucuronide,4TMS,isomer #1	CC12CCC3C(CCC4CC(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CCC43C)C1CCC2O	3836.5	Standard non polar	33892256
3alpha-Androstanediol glucuronide,4TMS,isomer #1	CC12CCC3C(CCC4CC(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CCC43C)C1CCC2O	4392.1	Standard polar	33892256
3alpha-Androstanediol glucuronide,4TMS,isomer #5	CC12CCC(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C)CCC12	3756.9	Semi standard non polar	33892256
3alpha-Androstanediol glucuronide,4TMS,isomer #5	CC12CCC(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C)CCC12	3764.3	Standard non polar	33892256
3alpha-Androstanediol glucuronide,4TMS,isomer #5	CC12CCC(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C)CCC12	4377.4	Standard polar	33892256
3alpha-Androstanediol glucuronide,5TMS,isomer #1	CC12CCC(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C)CCC12	3737.2	Semi standard non polar	33892256
3alpha-Androstanediol glucuronide,5TMS,isomer #1	CC12CCC(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C)CCC12	3776.6	Standard non polar	33892256
3alpha-Androstanediol glucuronide,5TMS,isomer #1	CC12CCC(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C)CCC12	4141.5	Standard polar	33892256
3alpha-Androstanediol glucuronide,1TBDMS,isomer #3	CC12CCC3C(CCC4CC(OC5OC(C(=O)O)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)CCC43C)C1CCC2O	4275.4	Semi standard non polar	33892256
3alpha-Androstanediol glucuronide,1TBDMS,isomer #3	CC12CCC3C(CCC4CC(OC5OC(C(=O)O)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)CCC43C)C1CCC2O	3865.0	Standard non polar	33892256
3alpha-Androstanediol glucuronide,1TBDMS,isomer #3	CC12CCC3C(CCC4CC(OC5OC(C(=O)O)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)CCC43C)C1CCC2O	4945.7	Standard polar	33892256
3alpha-Androstanediol glucuronide,1TBDMS,isomer #4	CC12CCC3C(CCC4CC(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)CCC43C)C1CCC2O	4227.5	Semi standard non polar	33892256
3alpha-Androstanediol glucuronide,1TBDMS,isomer #4	CC12CCC3C(CCC4CC(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)CCC43C)C1CCC2O	3914.1	Standard non polar	33892256
3alpha-Androstanediol glucuronide,1TBDMS,isomer #4	CC12CCC3C(CCC4CC(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)CCC43C)C1CCC2O	4940.7	Standard polar	33892256
3alpha-Androstanediol glucuronide,2TBDMS,isomer #2	CC12CCC3C(CCC4CC(OC5OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C5O)CCC43C)C1CCC2O	4469.7	Semi standard non polar	33892256
3alpha-Androstanediol glucuronide,2TBDMS,isomer #2	CC12CCC3C(CCC4CC(OC5OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C5O)CCC43C)C1CCC2O	4178.1	Standard non polar	33892256
3alpha-Androstanediol glucuronide,2TBDMS,isomer #2	CC12CCC3C(CCC4CC(OC5OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C5O)CCC43C)C1CCC2O	4902.4	Standard polar	33892256
3alpha-Androstanediol glucuronide,2TBDMS,isomer #5	CC12CCC3C(CCC4CC(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)CCC43C)C1CCC2O	4411.0	Semi standard non polar	33892256
3alpha-Androstanediol glucuronide,2TBDMS,isomer #5	CC12CCC3C(CCC4CC(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)CCC43C)C1CCC2O	4221.9	Standard non polar	33892256
3alpha-Androstanediol glucuronide,2TBDMS,isomer #5	CC12CCC3C(CCC4CC(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)CCC43C)C1CCC2O	4918.8	Standard polar	33892256
3alpha-Androstanediol glucuronide,2TBDMS,isomer #7	CC12CCC(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12	4473.7	Semi standard non polar	33892256
3alpha-Androstanediol glucuronide,2TBDMS,isomer #7	CC12CCC(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12	4128.5	Standard non polar	33892256
3alpha-Androstanediol glucuronide,2TBDMS,isomer #7	CC12CCC(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12	4867.2	Standard polar	33892256
3alpha-Androstanediol glucuronide,2TBDMS,isomer #8	CC12CCC3C(CCC4CC(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)CCC43C)C1CCC2O	4416.3	Semi standard non polar	33892256
3alpha-Androstanediol glucuronide,2TBDMS,isomer #8	CC12CCC3C(CCC4CC(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)CCC43C)C1CCC2O	4208.4	Standard non polar	33892256
3alpha-Androstanediol glucuronide,2TBDMS,isomer #8	CC12CCC3C(CCC4CC(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)CCC43C)C1CCC2O	4917.5	Standard polar	33892256
3alpha-Androstanediol glucuronide,3TBDMS,isomer #2	CC12CCC3C(CCC4CC(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O[Si](C)(C)C(C)(C)C)CCC43C)C1CCC2O	4555.5	Semi standard non polar	33892256
3alpha-Androstanediol glucuronide,3TBDMS,isomer #2	CC12CCC3C(CCC4CC(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O[Si](C)(C)C(C)(C)C)CCC43C)C1CCC2O	4505.0	Standard non polar	33892256
3alpha-Androstanediol glucuronide,3TBDMS,isomer #2	CC12CCC3C(CCC4CC(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O[Si](C)(C)C(C)(C)C)CCC43C)C1CCC2O	4845.5	Standard polar	33892256
3alpha-Androstanediol glucuronide,3TBDMS,isomer #3	CC12CCC(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12	4512.4	Semi standard non polar	33892256
3alpha-Androstanediol glucuronide,3TBDMS,isomer #3	CC12CCC(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12	4408.4	Standard non polar	33892256
3alpha-Androstanediol glucuronide,3TBDMS,isomer #3	CC12CCC(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12	4785.6	Standard polar	33892256
3alpha-Androstanediol glucuronide,3TBDMS,isomer #5	CC12CCC(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12	4587.6	Semi standard non polar	33892256
3alpha-Androstanediol glucuronide,3TBDMS,isomer #5	CC12CCC(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12	4361.8	Standard non polar	33892256
3alpha-Androstanediol glucuronide,3TBDMS,isomer #5	CC12CCC(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12	4765.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha-Androstanediol glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ug0-4133900000-7b78448cfd2cc5d32b96	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha-Androstanediol glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha-Androstanediol glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha-Androstanediol glucuronide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha-Androstanediol glucuronide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha-Androstanediol glucuronide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha-Androstanediol glucuronide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha-Androstanediol glucuronide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha-Androstanediol glucuronide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha-Androstanediol glucuronide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha-Androstanediol glucuronide GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha-Androstanediol glucuronide GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha-Androstanediol glucuronide GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha-Androstanediol glucuronide GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha-Androstanediol glucuronide GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha-Androstanediol glucuronide GC-MS (TMS_3_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha-Androstanediol glucuronide GC-MS (TMS_4_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha-Androstanediol glucuronide GC-MS (TMS_4_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha-Androstanediol glucuronide GC-MS (TMS_4_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha-Androstanediol glucuronide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha-Androstanediol glucuronide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha-Androstanediol glucuronide GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha-Androstanediol glucuronide GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha-Androstanediol glucuronide GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha-Androstanediol glucuronide GC-MS (TBDMS_2_4) - 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 - 3alpha-Androstanediol glucuronide 10V, Positive-QTOF	splash10-014i-0010900000-393baec2a405bd589caa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Androstanediol glucuronide 20V, Positive-QTOF	splash10-0a4i-0190100000-a0bb5bde483f9e4b95da	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Androstanediol glucuronide 40V, Positive-QTOF	splash10-052b-1904000000-4954e3b50b564a489c89	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Androstanediol glucuronide 10V, Negative-QTOF	splash10-014i-0000900000-5de17d7511ec11006a4e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Androstanediol glucuronide 20V, Negative-QTOF	splash10-014l-5241900000-1d427cc2c3462258323d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Androstanediol glucuronide 40V, Negative-QTOF	splash10-0abc-9131100000-a0261e59e79231575597	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

11266928

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Androstanediol glucuronide

METLIN ID

Not Available

PubChem Compound

22248615

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 3alpha-Androstanediol glucuronide (HMDB0246252)

MOL for HMDB0246252 (3alpha-Androstanediol glucuronide)

3D MOL for HMDB0246252 (3alpha-Androstanediol glucuronide)

3D SDF for HMDB0246252 (3alpha-Androstanediol glucuronide)

3D-SDF for HMDB0246252 (3alpha-Androstanediol glucuronide)

PDB for HMDB0246252 (3alpha-Androstanediol glucuronide)

3D PDB for HMDB0246252 (3alpha-Androstanediol glucuronide)

SMILES for HMDB0246252 (3alpha-Androstanediol glucuronide)

INCHI for HMDB0246252 (3alpha-Androstanediol glucuronide)

Structure for HMDB0246252 (3alpha-Androstanediol glucuronide)

3D Structure for HMDB0246252 (3alpha-Androstanediol glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra