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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:43:14 UTC

Update Date

2021-09-26 22:58:41 UTC

HMDB ID

HMDB0248414

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Androstanediol-17g

Description

Androstanediol-17g 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 small amount of articles have been published on Androstanediol-17g. This compound has been identified in human blood as reported by (PMID: 31557052 ). Androstanediol-17g is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Androstanediol-17g 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

  Mrv1652309112103432D          

 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
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 14 32  1  0  0  0  0
  5 33  1  0  0  0  0
M  END

HMDB0248414
     RDKit          3D
Androstanediol-17g
 73 77  0  0  0  0  0  0  0  0999 V2000
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    5.1254    0.0950    1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786    0.8775    2.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652309112103432D          

 33 37  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0248414

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CCC4CC(O)CCC34C)C1CCC2OC1OC(C(O)C(O)C1O)C(O)=O

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

> <INCHI_KEY>
ZJYZOWMDMWQJIV-UHFFFAOYSA-N

> <FORMULA>
C25H40O8

> <MOLECULAR_WEIGHT>
468.587

> <EXACT_MASS>
468.272318248

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
51.62608444557706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.753195723333332

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.227590431334479

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.627464878199181

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3561798196219206

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
116.91189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.24e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248414
     RDKit          3D
Androstanediol-17g
 73 77  0  0  0  0  0  0  0  0999 V2000
   -3.3120   -1.6896    1.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5584   -0.3707    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3049    0.5139    1.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4989    1.1902    1.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5156    0.1868    0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3608    0.8782   -0.0826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8424   -0.9893    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4429   -0.5493   -0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263   -1.5730   -1.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3691   -1.3390   -1.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9888    0.0381   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2747    0.2568    0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788   -0.1711    1.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1723    0.4149    1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4632   -0.0319   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634   -1.4790   -0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284    0.7336   -0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8437    0.2841   -0.6426 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7700    1.1515   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0434    0.8504    1.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1254    0.0950    1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786    0.8775    2.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    2.0859    2.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3941    0.3060    2.4760 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6775   -0.7201    0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0347   -0.9719    0.5876 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6536   -0.0800   -1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    0.0657   -1.6218 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0330    1.2673   -0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8697    1.9128   -2.1832 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898    0.3745   -2.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986    0.1454   -2.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259    0.4724   -1.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8011   -2.4282    1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030   -1.4587    2.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3058   -2.1063    1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7320   -0.0755    2.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6283    1.3199    2.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2054    1.9269    0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9994    1.7660    2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1872   -0.1479    1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8654    1.0956   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3789   -1.1340   -0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8900   -1.9135    0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461    0.4533   -0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9331   -2.5602   -0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4486   -1.6248   -2.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2666   -1.3306   -2.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7158   -2.1384   -1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6904    0.7410   -1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4009    1.3708    0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955    0.2263    2.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1022   -1.2728    1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8844    0.0294    1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783    1.5118    1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2685   -2.1220    0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6230   -1.8590   -1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -1.6106   -0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4119    1.7872   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3031    2.1814   -0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7993   -0.6674    2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2296    0.8722    2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2144   -1.7502    0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6233   -0.2993    0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1277   -0.7613   -1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0325    0.9314   -2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7321    1.9151   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2137    2.6337   -2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6560    1.2536   -3.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881   -0.5201   -2.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3413   -0.8481   -2.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5550    0.8762   -3.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5943    1.6007   -1.1690 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
  5  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
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 17 31  1  0
 31 32  1  0
 32 33  1  0
  8  2  1  0
 33 11  1  0
 12  2  1  0
 33 15  1  0
 29 19  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
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 16 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 19 60  1  0
 21 61  1  0
 24 62  1  0
 25 63  1  0
 26 64  1  0
 27 65  1  0
 28 66  1  0
 29 67  1  0
 30 68  1  0
 31 69  1  0
 31 70  1  0
 32 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       0.452  -1.269   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.493  -2.485   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.018  -2.275   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.599  -0.848   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.653   0.368   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.128   0.157   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.234   1.794   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.759   2.005   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.289   3.010   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -4.124  -0.637   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.963  -3.490   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.088  -3.912   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.558   1.312   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   33                                                  
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   32                                             
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   14   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   31                                                  
CONECT   22   21   23   30                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   20                                                       
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   23                                                            
CONECT   30   22                                                            
CONECT   31   21                                                            
CONECT   32   14                                                            
CONECT   33    5                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

COMPND    HMDB0248414
HETATM    1  C1  UNL     1      -3.312  -1.690   1.693  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.558  -0.371   0.973  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.305   0.514   1.961  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.499   1.190   1.293  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.516   0.187   0.812  1.00  0.00           C  
HETATM    6  O1  UNL     1      -7.361   0.878  -0.083  1.00  0.00           O  
HETATM    7  C6  UNL     1      -5.842  -0.989   0.133  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.443  -0.549  -0.227  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.826  -1.573  -1.131  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.369  -1.339  -1.409  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.989   0.038  -0.948  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.275   0.257   0.517  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.179  -0.171   1.426  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.172   0.415   1.031  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.463  -0.032  -0.353  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.763  -1.479  -0.489  1.00  0.00           C  
HETATM   17  C16 UNL     1       1.628   0.734  -0.994  1.00  0.00           C  
HETATM   18  O2  UNL     1       2.844   0.284  -0.643  1.00  0.00           O  
HETATM   19  C17 UNL     1       3.770   1.152  -0.174  1.00  0.00           C  
HETATM   20  O3  UNL     1       4.043   0.850   1.133  1.00  0.00           O  
HETATM   21  C18 UNL     1       5.125   0.095   1.399  1.00  0.00           C  
HETATM   22  C19 UNL     1       6.179   0.877   2.100  1.00  0.00           C  
HETATM   23  O4  UNL     1       5.941   2.086   2.349  1.00  0.00           O  
HETATM   24  O5  UNL     1       7.394   0.306   2.476  1.00  0.00           O  
HETATM   25  C20 UNL     1       5.677  -0.720   0.270  1.00  0.00           C  
HETATM   26  O6  UNL     1       7.035  -0.972   0.588  1.00  0.00           O  
HETATM   27  C21 UNL     1       5.654  -0.080  -1.073  1.00  0.00           C  
HETATM   28  O7  UNL     1       6.950   0.066  -1.622  1.00  0.00           O  
HETATM   29  C22 UNL     1       5.033   1.267  -0.964  1.00  0.00           C  
HETATM   30  O8  UNL     1       4.870   1.913  -2.183  1.00  0.00           O  
HETATM   31  C23 UNL     1       1.390   0.374  -2.462  1.00  0.00           C  
HETATM   32  C24 UNL     1      -0.099   0.145  -2.612  1.00  0.00           C  
HETATM   33  C25 UNL     1      -0.626   0.472  -1.264  1.00  0.00           C  
HETATM   34  H1  UNL     1      -2.801  -2.428   1.078  1.00  0.00           H  
HETATM   35  H2  UNL     1      -2.803  -1.459   2.649  1.00  0.00           H  
HETATM   36  H3  UNL     1      -4.306  -2.106   1.973  1.00  0.00           H  
HETATM   37  H4  UNL     1      -4.732  -0.075   2.804  1.00  0.00           H  
HETATM   38  H5  UNL     1      -3.628   1.320   2.298  1.00  0.00           H  
HETATM   39  H6  UNL     1      -5.205   1.927   0.544  1.00  0.00           H  
HETATM   40  H7  UNL     1      -5.999   1.766   2.120  1.00  0.00           H  
HETATM   41  H8  UNL     1      -7.187  -0.148   1.650  1.00  0.00           H  
HETATM   42  H9  UNL     1      -6.865   1.096  -0.927  1.00  0.00           H  
HETATM   43  H10 UNL     1      -6.379  -1.134  -0.842  1.00  0.00           H  
HETATM   44  H11 UNL     1      -5.890  -1.914   0.704  1.00  0.00           H  
HETATM   45  H12 UNL     1      -4.546   0.453  -0.703  1.00  0.00           H  
HETATM   46  H13 UNL     1      -3.933  -2.560  -0.637  1.00  0.00           H  
HETATM   47  H14 UNL     1      -4.449  -1.625  -2.052  1.00  0.00           H  
HETATM   48  H15 UNL     1      -2.267  -1.331  -2.535  1.00  0.00           H  
HETATM   49  H16 UNL     1      -1.716  -2.138  -1.058  1.00  0.00           H  
HETATM   50  H17 UNL     1      -2.690   0.741  -1.494  1.00  0.00           H  
HETATM   51  H18 UNL     1      -2.401   1.371   0.651  1.00  0.00           H  
HETATM   52  H19 UNL     1      -1.395   0.226   2.438  1.00  0.00           H  
HETATM   53  H20 UNL     1      -1.102  -1.273   1.539  1.00  0.00           H  
HETATM   54  H21 UNL     1       0.884   0.029   1.794  1.00  0.00           H  
HETATM   55  H22 UNL     1       0.078   1.512   1.053  1.00  0.00           H  
HETATM   56  H23 UNL     1       0.268  -2.122   0.290  1.00  0.00           H  
HETATM   57  H24 UNL     1       0.623  -1.859  -1.510  1.00  0.00           H  
HETATM   58  H25 UNL     1       1.866  -1.611  -0.274  1.00  0.00           H  
HETATM   59  H26 UNL     1       1.412   1.787  -0.895  1.00  0.00           H  
HETATM   60  H27 UNL     1       3.303   2.181  -0.166  1.00  0.00           H  
HETATM   61  H28 UNL     1       4.799  -0.667   2.177  1.00  0.00           H  
HETATM   62  H29 UNL     1       8.230   0.872   2.293  1.00  0.00           H  
HETATM   63  H30 UNL     1       5.214  -1.750   0.247  1.00  0.00           H  
HETATM   64  H31 UNL     1       7.623  -0.299   0.209  1.00  0.00           H  
HETATM   65  H32 UNL     1       5.128  -0.761  -1.774  1.00  0.00           H  
HETATM   66  H33 UNL     1       7.033   0.931  -2.097  1.00  0.00           H  
HETATM   67  H34 UNL     1       5.732   1.915  -0.383  1.00  0.00           H  
HETATM   68  H35 UNL     1       4.214   2.634  -2.045  1.00  0.00           H  
HETATM   69  H36 UNL     1       1.656   1.254  -3.114  1.00  0.00           H  
HETATM   70  H37 UNL     1       1.988  -0.520  -2.748  1.00  0.00           H  
HETATM   71  H38 UNL     1      -0.341  -0.848  -2.996  1.00  0.00           H  
HETATM   72  H39 UNL     1      -0.555   0.876  -3.343  1.00  0.00           H  
HETATM   73  H40 UNL     1      -0.594   1.601  -1.169  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    8   12
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6    7   41
CONECT    6   42
CONECT    7    8   43   44
CONECT    8    9   45
CONECT    9   10   46   47
CONECT   10   11   48   49
CONECT   11   12   33   50
CONECT   12   13   51
CONECT   13   14   52   53
CONECT   14   15   54   55
CONECT   15   16   17   33
CONECT   16   56   57   58
CONECT   17   18   31   59
CONECT   18   19
CONECT   19   20   29   60
CONECT   20   21
CONECT   21   22   25   61
CONECT   22   23   23   24
CONECT   24   62
CONECT   25   26   27   63
CONECT   26   64
CONECT   27   28   29   65
CONECT   28   66
CONECT   29   30   67
CONECT   30   68
CONECT   31   32   69   70
CONECT   32   33   71   72
CONECT   33   73
END

HMDB0248414
     RDKit          3D
Androstanediol-17g
 73 77  0  0  0  0  0  0  0  0999 V2000
   -3.3120   -1.6896    1.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5584   -0.3707    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3049    0.5139    1.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4989    1.1902    1.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5156    0.1868    0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3608    0.8782   -0.0826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8424   -0.9893    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4429   -0.5493   -0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263   -1.5730   -1.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3691   -1.3390   -1.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9888    0.0381   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2747    0.2568    0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788   -0.1711    1.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1723    0.4149    1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4632   -0.0319   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634   -1.4790   -0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284    0.7336   -0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8437    0.2841   -0.6426 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7700    1.1515   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0434    0.8504    1.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1254    0.0950    1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786    0.8775    2.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    2.0859    2.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3941    0.3060    2.4760 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6775   -0.7201    0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0347   -0.9719    0.5876 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6536   -0.0800   -1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    0.0657   -1.6218 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0330    1.2673   -0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8697    1.9128   -2.1832 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898    0.3745   -2.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986    0.1454   -2.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259    0.4724   -1.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8011   -2.4282    1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030   -1.4587    2.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3058   -2.1063    1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7320   -0.0755    2.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6283    1.3199    2.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2054    1.9269    0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9994    1.7660    2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1872   -0.1479    1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8654    1.0956   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3789   -1.1340   -0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8900   -1.9135    0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461    0.4533   -0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9331   -2.5602   -0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4486   -1.6248   -2.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2666   -1.3306   -2.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7158   -2.1384   -1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6904    0.7410   -1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4009    1.3708    0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955    0.2263    2.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1022   -1.2728    1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8844    0.0294    1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783    1.5118    1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2685   -2.1220    0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6230   -1.8590   -1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -1.6106   -0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4119    1.7872   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3031    2.1814   -0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7993   -0.6674    2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2296    0.8722    2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2144   -1.7502    0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6233   -0.2993    0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1277   -0.7613   -1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0325    0.9314   -2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7321    1.9151   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2137    2.6337   -2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6560    1.2536   -3.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881   -0.5201   -2.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3413   -0.8481   -2.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5550    0.8762   -3.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5943    1.6007   -1.1690 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
  5  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
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 17 31  1  0
 31 32  1  0
 32 33  1  0
  8  2  1  0
 33 11  1  0
 12  2  1  0
 33 15  1  0
 29 19  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
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 16 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 19 60  1  0
 21 61  1  0
 24 62  1  0
 25 63  1  0
 26 64  1  0
 27 65  1  0
 28 66  1  0
 29 67  1  0
 30 68  1  0
 31 69  1  0
 31 70  1  0
 32 71  1  0
 32 72  1  0
 33 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4,5-Trihydroxy-6-({5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl}oxy)oxane-2-carboxylate	HMDB

Chemical Formula

C₂₅H₄₀O₈

Average Molecular Weight

468.587

Monoisotopic Molecular Weight

468.272318248

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CCC4CC(O)CCC34C)C1CCC2OC1OC(C(O)C(O)C1O)C(O)=O

InChI Identifier

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

InChI Key

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

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	1.72	ALOGPS
logP	1.75	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.63	ChemAxon
pKa (Strongest Basic)	-1.4	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	51.63 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]-	240.005	30932474
DeepCCS	[M+Na]+	216.154	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
Androstanediol-17g	CC12CCC3C(CCC4CC(O)CCC34C)C1CCC2OC1OC(C(O)C(O)C1O)C(O)=O	2866.1	Standard polar	33892256
Androstanediol-17g	CC12CCC3C(CCC4CC(O)CCC34C)C1CCC2OC1OC(C(O)C(O)C1O)C(O)=O	3810.8	Standard non polar	33892256
Androstanediol-17g	CC12CCC3C(CCC4CC(O)CCC34C)C1CCC2OC1OC(C(O)C(O)C1O)C(O)=O	3991.1	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 - Androstanediol-17g GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ug0-3142900000-84551fa3e79ec33d8410	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Androstanediol-17g GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Androstanediol-17g GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Androstanediol-17g GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Androstanediol-17g GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Androstanediol-17g GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Androstanediol-17g GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Androstanediol-17g GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Androstanediol-17g GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Androstanediol-17g GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Androstanediol-17g GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Androstanediol-17g GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Androstanediol-17g GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Androstanediol-17g GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Androstanediol-17g GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Androstanediol-17g GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Androstanediol-17g GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Androstanediol-17g GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Androstanediol-17g GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Androstanediol-17g GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Androstanediol-17g GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Androstanediol-17g GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Androstanediol-17g GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Androstanediol-17g GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Androstanediol-17g GC-MS (TMS_3_8) - 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 - Androstanediol-17g 10V, Positive-QTOF	splash10-016r-0070900000-a1fef6ed099c6f671195	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Androstanediol-17g 20V, Positive-QTOF	splash10-0a4i-0491200000-9d0ace5fe77af7c53f9b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Androstanediol-17g 40V, Positive-QTOF	splash10-0002-3900000000-08d856d6f30d815125ea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Androstanediol-17g 10V, Negative-QTOF	splash10-014i-0000900000-1e671e697755f7463700	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Androstanediol-17g 20V, Negative-QTOF	splash10-014i-2311900000-7806a1df31c94a1601ca	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Androstanediol-17g 40V, Negative-QTOF	splash10-0aou-9214200000-487b6a6c694020524e15	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

3583874

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4381937

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 Androstanediol-17g (HMDB0248414)

MOL for HMDB0248414 (Androstanediol-17g)

3D MOL for HMDB0248414 (Androstanediol-17g)

3D SDF for HMDB0248414 (Androstanediol-17g)

3D-SDF for HMDB0248414 (Androstanediol-17g)

PDB for HMDB0248414 (Androstanediol-17g)

3D PDB for HMDB0248414 (Androstanediol-17g)

SMILES for HMDB0248414 (Androstanediol-17g)

INCHI for HMDB0248414 (Androstanediol-17g)

Structure for HMDB0248414 (Androstanediol-17g)

3D Structure for HMDB0248414 (Androstanediol-17g)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra