MiMeDB: Showing metabocard for 4alpha-carboxy-4beta-methyl-5alpha-cholest-7-ene-3beta-ol (MMDBc0055548)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 19:58:38 UTC

Update Date

2022-08-12 20:09:24 UTC

Metabolite ID

MMDBc0055548

Metabolite Identification

Common Name

4alpha-carboxy-4beta-methyl-5alpha-cholest-7-ene-3beta-ol

Description

CHEBI:58387 belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Based on a literature review very few articles have been published on CHEBI:58387.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172221582D          

 38 41  0  0  1  0            999 V2000
    6.0213   -4.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5936   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4487   -3.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9306   -3.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6587   -4.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1647   -4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4502   -4.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8791   -4.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9728   -5.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3943   -5.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2013   -5.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7798   -5.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1237   -3.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5446   -2.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3167   -3.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7376   -2.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357   -4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5936   -4.1894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4208   -4.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3081   -4.6019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6138   -4.8794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6757   -3.9232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0347   -4.3648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0966   -3.4087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8705   -5.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0618   -4.2663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4827   -3.7517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8417   -4.1933    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9036   -3.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1708   -5.4550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5989   -5.4051    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.8791   -3.7769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6162   -5.0512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0987   -5.5468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2277   -4.5363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5867   -4.9779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6487   -4.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18  8  1  0  0  0  0
 19  3  1  1  0  0  0
 19  9  1  0  0  0  0
 20 10  2  0  0  0  0
 21 11  1  0  0  0  0
 21 19  1  6  0  0  0
 22 12  1  0  0  0  0
 22 20  1  0  0  0  0
 23 14  1  0  0  0  0
 23 20  1  0  0  0  0
 24 13  1  0  0  0  0
 25 15  1  0  0  0  0
 27  4  1  6  0  0  0
 27 16  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28  5  1  6  0  0  0
 28 17  1  0  0  0  0
 28 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29  6  1  6  0  0  0
 29 24  1  0  0  0  0
 29 25  1  0  0  0  0
 29 26  1  1  0  0  0
 25 30  1  6  0  0  0
 31 26  2  0  0  0  0
 32 26  1  0  0  0  0
 19 33  1  6  0  0  0
 21 34  1  1  0  0  0
 22 35  1  1  0  0  0
 23 36  1  1  0  0  0
 24 37  1  1  0  0  0
 25 38  1  1  0  0  0
M  CHG  1  32  -1
M  END


  Mrv1652306172221582D          

 38 41  0  0  1  0            999 V2000
    6.0213   -4.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5936   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4487   -3.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9306   -3.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6587   -4.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1647   -4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4502   -4.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8791   -4.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9728   -5.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3943   -5.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2013   -5.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7798   -5.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1237   -3.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5446   -2.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3167   -3.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7376   -2.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357   -4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5936   -4.1894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4208   -4.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3081   -4.6019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6138   -4.8794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6757   -3.9232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0347   -4.3648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0966   -3.4087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8705   -5.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0618   -4.2663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4827   -3.7517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8417   -4.1933    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9036   -3.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1708   -5.4550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5989   -5.4051    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.8791   -3.7769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6162   -5.0512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0987   -5.5468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2277   -4.5363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5867   -4.9779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6487   -4.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18  8  1  0  0  0  0
 19  3  1  1  0  0  0
 19  9  1  0  0  0  0
 20 10  2  0  0  0  0
 21 11  1  0  0  0  0
 21 19  1  6  0  0  0
 22 12  1  0  0  0  0
 22 20  1  0  0  0  0
 23 14  1  0  0  0  0
 23 20  1  0  0  0  0
 24 13  1  0  0  0  0
 25 15  1  0  0  0  0
 27  4  1  6  0  0  0
 27 16  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28  5  1  6  0  0  0
 28 17  1  0  0  0  0
 28 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29  6  1  6  0  0  0
 29 24  1  0  0  0  0
 29 25  1  0  0  0  0
 29 26  1  1  0  0  0
 25 30  1  6  0  0  0
 31 26  2  0  0  0  0
 32 26  1  0  0  0  0
 19 33  1  6  0  0  0
 21 34  1  1  0  0  0
 22 35  1  1  0  0  0
 23 36  1  1  0  0  0
 24 37  1  1  0  0  0
 25 38  1  1  0  0  0
M  CHG  1  32  -1
M  END
> <DATABASE_ID>
MMDBc0055548

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])C3=CC[C@]4([H])[C@](C)(CC[C@]([H])(O)[C@@]4(C)C([O-])=O)[C@@]3([H])CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h10,18-19,21-25,30H,7-9,11-17H2,1-6H3,(H,31,32)/p-1/t19-,21-,22+,23+,24-,25+,27-,28-,29+/m1/s1

> <INCHI_KEY>
UQFZKTIHSICSPG-DSHYQQBWSA-M

> <FORMULA>
C29H47O3

> <MOLECULAR_WEIGHT>
443.693

> <EXACT_MASS>
443.353068953

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
54.6524298521932

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,6S,7R,11R,14R,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-ene-6-carboxylate

> <JCHEM_LOGP>
7.0475553060000005

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.716551005351779

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.590057947562338

> <JCHEM_PKA_STRONGEST_BASIC>
-3.03779262503915

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
142.04049999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,6S,7R,11R,14R,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-ene-6-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0      11.240  -8.590   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.573  -6.280   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.908  -6.280   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.504  -6.933   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.137  -5.859   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.229  -8.042   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.241  -7.820   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.907  -8.590   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.574  -8.590   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.216  -9.932   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.403 -10.122   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.909 -10.442   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.722  -9.612   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.631  -6.179   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.150  -5.218   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.125  -6.499   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.644  -5.539   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.573  -7.820   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.908  -7.820   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.185  -8.788   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.242  -8.590   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.679  -9.108   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.661  -7.323   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.198  -8.148   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.180  -6.363   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      27.758  -9.367   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.649  -7.964   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.168  -7.003   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      27.704  -7.827   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      29.687  -6.043   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      26.452 -10.183   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      29.118 -10.090   0.000  0.00  0.00           O-1
HETATM   33  H   UNK     0      16.574  -7.050   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      17.950  -9.429   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      22.584 -10.354   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      24.692  -8.468   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      27.229  -9.292   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      29.211  -7.507   0.000  0.00  0.00           H+0
CONECT    1   18                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7    8    9                                                       
CONECT    8    7   18                                                       
CONECT    9    7   19                                                       
CONECT   10   13   20                                                       
CONECT   11   12   21                                                       
CONECT   12   11   22                                                       
CONECT   13   10   24                                                       
CONECT   14   16   23                                                       
CONECT   15   17   25                                                       
CONECT   16   14   27                                                       
CONECT   17   15   28                                                       
CONECT   18    1    2    8                                                  
CONECT   19    3    9   21   33                                             
CONECT   20   10   22   23                                                  
CONECT   21   11   19   27   34                                             
CONECT   22   12   20   27   35                                             
CONECT   23   14   20   28   36                                             
CONECT   24   13   28   29   37                                             
CONECT   25   15   29   30   38                                             
CONECT   26   29   31   32                                                  
CONECT   27    4   16   21   22                                             
CONECT   28    5   17   23   24                                             
CONECT   29    6   24   25   26                                             
CONECT   30   25                                                            
CONECT   31   26                                                            
CONECT   32   26                                                            
CONECT   33   19                                                            
CONECT   34   21                                                            
CONECT   35   22                                                            
CONECT   36   23                                                            
CONECT   37   24                                                            
CONECT   38   25                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

Synonyms

Value	Source
4alpha-Carboxy-4beta-methyl-5alpha-cholest-7-ene-3beta-ol	ChEBI
4a-Carboxy-4b-methyl-5a-cholest-7-ene-3b-ol	Generator
4Α-carboxy-4β-methyl-5α-cholest-7-ene-3β-ol	Generator

Molecular Formula

C₂₉H₄₇O₃

Average Mass

443.693

Monoisotopic Mass

443.353068953

IUPAC Name

(1R,2R,5S,6S,7R,11R,14R,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-ene-6-carboxylate

Traditional Name

(1R,2R,5S,6S,7R,11R,14R,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-ene-6-carboxylate

CAS Registry Number

Not Available

SMILES

[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])C3=CC[C@]4([H])[C@](C)(CC[C@]([H])(O)[C@@]4(C)C([O-])=O)[C@@]3([H])CC[C@]12C

InChI Identifier

InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h10,18-19,21-25,30H,7-9,11-17H2,1-6H3,(H,31,32)/p-1/t19-,21-,22+,23+,24-,25+,27-,28-,29+/m1/s1

InChI Key

UQFZKTIHSICSPG-DSHYQQBWSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholesterols and derivatives

Alternative Parents

Substituents

Cholesterol
Cholesterol-skeleton
Diterpenoid
Steroid acid
4-carboxy steroid
3-hydroxy-delta-7-steroid
3-hydroxysteroid
Hydroxysteroid
3-beta-hydroxysteroid
Delta-7-steroid
Beta-hydroxy acid
Hydroxy acid
Cyclic alcohol
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Organic anion
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

steroid acid anion (CHEBI:58387 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	7.05	ChemAxon
pKa (Strongest Acidic)	4.59	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	60.36 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	142.04 m³·mol⁻¹	ChemAxon
Polarizability	54.65 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

20015982

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21145105

PDB ID

Not Available

ChEBI ID

58387

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for 4alpha-carboxy-4beta-methyl-5alpha-cholest-7-ene-3beta-ol (MMDBc0055548)

MOL for #<Metabolite:0x00007fed155d9080>

3D MOL for #<Metabolite:0x00007fed155d9080>

3D SDF for #<Metabolite:0x00007fed155d9080>

3D-SDF for #<Metabolite:0x00007fed155d9080>

PDB for #<Metabolite:0x00007fed155d9080>

3D PDB for #<Metabolite:0x00007fed155d9080>

SMILES for #<Metabolite:0x00007fed155d9080>

INCHI for #<Metabolite:0x00007fed155d9080>

Structure for #<Metabolite:0x00007fed155d9080>

3D Structure for #<Metabolite:0x00007fed155d9080>