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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2022-09-09 19:44:21 UTC

Update Date

2022-09-22 18:34:40 UTC

HMDB ID

HMDB0341213

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Methylene-5alpha-androstan-3alpha-ol-17-one glucuronide

Description

1-Methylene-5alpha-androstan-3alpha-ol-17-one 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 very few articles have been published on 1-Methylene-5alpha-androstan-3alpha-ol-17-one glucuronide.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309092222222D          

 34 38  0  0  0  0            999 V2000
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751   -1.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052   -1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855   -0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537    0.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1295   -0.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779    0.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370   -1.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -2.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492   -0.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 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
 15 34  1  0  0  0  0
M  END


  Mrv1652309092222222D          

 34 38  0  0  0  0            999 V2000
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751   -1.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052   -1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855   -0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537    0.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1295   -0.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779    0.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370   -1.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -2.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492   -0.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 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
 15 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341213

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CCC4CC(CC(=C)C34C)OC3OC(C(O)C(O)C3O)C(O)=O)C1CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H38O8/c1-12-10-14(33-24-21(30)19(28)20(29)22(34-24)23(31)32)11-13-4-5-15-16-6-7-18(27)25(16,2)9-8-17(15)26(12,13)3/h13-17,19-22,24,28-30H,1,4-11H2,2-3H3,(H,31,32)

> <INCHI_KEY>
NEROJAIFUVJKBJ-UHFFFAOYSA-N

> <FORMULA>
C26H38O8

> <MOLECULAR_WEIGHT>
478.582

> <EXACT_MASS>
478.256668184

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
51.721619629170974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({2,15-dimethyl-3-methylidene-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
2.2560967143333337

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.227603300202976

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.499965474947545

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6864993709764846

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
120.41569999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6-({2,15-dimethyl-3-methylidene-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.882  -1.480   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.380  -2.127   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.691   0.135   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.168  -1.314   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.160  -2.491   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.676  -2.220   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.200  -0.771   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.207   0.406   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -6.716  -0.500   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -7.708  -1.678   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -7.239   0.948   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -5.669  -3.397   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.637  -3.939   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -0.652  -1.585   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   10                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    2   11                                                  
CONECT   11   10                                                            
CONECT   12    6   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14    5   16   34                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   14                                                       
CONECT   21   19   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                                                            
CONECT   34   15                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Methylene-5a-androstan-3a-ol-17-one glucuronide	Generator
1-Methylene-5α-androstan-3α-ol-17-one glucuronide	Generator

Chemical Formula

C₂₆H₃₈O₈

Average Molecular Weight

478.582

Monoisotopic Molecular Weight

478.256668184

IUPAC Name

6-({2,15-dimethyl-3-methylidene-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-({2,15-dimethyl-3-methylidene-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CCC4CC(CC(=C)C34C)OC3OC(C(O)C(O)C3O)C(O)=O)C1CCC2=O

InChI Identifier

InChI=1S/C26H38O8/c1-12-10-14(33-24-21(30)19(28)20(29)22(34-24)23(31)32)11-13-4-5-15-16-6-7-18(27)25(16,2)9-8-17(15)26(12,13)3/h13-17,19-22,24,28-30H,1,4-11H2,2-3H3,(H,31,32)

InChI Key

NEROJAIFUVJKBJ-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
Oxosteroid
17-oxosteroid
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Monosaccharide
Pyran
Oxane
Hydroxy acid
Ketone
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Carbonyl group
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.26	ChemAxon
pKa (Strongest Acidic)	3.5	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	120.42 m³·mol⁻¹	ChemAxon
Polarizability	51.72 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 Retention Times

Not Available

Predicted Kovats Retention Indices

Not Available

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Simon-Manso Y, Marupaka R, Yan X, Liang Y, Telu KH, Mirokhin Y, Stein SE: Mass Spectrometry Fingerprints of Small-Molecule Metabolites in Biofluids: Building a Spectral Library of Recurrent Spectra for Urine Analysis. Anal Chem. 2019 Sep 17;91(18):12021-12029. doi: 10.1021/acs.analchem.9b02977. Epub 2019 Aug 30. [PubMed:31424920 ]

Showing metabocard for 1-Methylene-5alpha-androstan-3alpha-ol-17-one glucuronide (HMDB0341213)

MOL for HMDB0341213 (1-Methylene-5alpha-androstan-3alpha-ol-17-one glucuronide)

3D MOL for HMDB0341213 (1-Methylene-5alpha-androstan-3alpha-ol-17-one glucuronide)

3D SDF for HMDB0341213 (1-Methylene-5alpha-androstan-3alpha-ol-17-one glucuronide)

3D-SDF for HMDB0341213 (1-Methylene-5alpha-androstan-3alpha-ol-17-one glucuronide)

PDB for HMDB0341213 (1-Methylene-5alpha-androstan-3alpha-ol-17-one glucuronide)

3D PDB for HMDB0341213 (1-Methylene-5alpha-androstan-3alpha-ol-17-one glucuronide)

SMILES for HMDB0341213 (1-Methylene-5alpha-androstan-3alpha-ol-17-one glucuronide)

INCHI for HMDB0341213 (1-Methylene-5alpha-androstan-3alpha-ol-17-one glucuronide)

Structure for HMDB0341213 (1-Methylene-5alpha-androstan-3alpha-ol-17-one glucuronide)

3D Structure for HMDB0341213 (1-Methylene-5alpha-androstan-3alpha-ol-17-one glucuronide)

Predicted Retention Times

Predicted Kovats Retention Indices