MiMeDB: Showing metabocard for 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde (MMDBc0033167)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:37:25 UTC

Update Date

2022-08-31 22:26:56 UTC

Metabolite ID

MMDBc0033167

Metabolite Identification

Common Name

3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde

Description

3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Thus, 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde is considered to be a sterol lipid molecule. 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

ChEBI
  Mrv0541 02241222392D          

 35 38  0  0  1  0            999 V2000
   17.0768   -7.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3624   -7.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5058   -9.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2202   -8.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7913   -7.8466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5058   -6.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2202   -6.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7193   -7.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2043   -7.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7913   -7.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5058   -7.4341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5058   -8.2591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2202   -7.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9347   -7.4341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.9347   -6.6091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9347   -5.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9347   -8.2591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1483   -5.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4338   -5.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5773   -5.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5773   -6.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2917   -5.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0048   -5.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7193   -5.5292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.8627   -5.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7193   -6.3542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4338   -5.9417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7913   -8.6716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7913   -9.4966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3624   -8.6716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6479   -9.0841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5750   -9.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0768   -9.0841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5785   -9.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7816  -10.1622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  2  1  1  0  0  0  0
 30  2  1  0  0  0  0
 30 33  1  0  0  0  0
 28 33  1  0  0  0  0
  3  4  1  0  0  0  0
 28  3  1  0  0  0  0
 13  4  2  0  0  0  0
 11  5  1  0  0  0  0
  5 28  1  0  0  0  0
  5 10  1  1  0  0  0
 11  6  1  0  0  0  0
  6  7  1  0  0  0  0
 15  7  1  0  0  0  0
 14  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 26  1  0  0  0  0
 13 11  1  0  0  0  0
 11 12  1  6  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  6  0  0  0
 15 26  1  0  0  0  0
 15 16  1  1  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 22 20  1  0  0  0  0
 20 21  1  0  0  0  0
 24 23  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 28 29  1  6  0  0  0
 30 31  1  1  0  0  0
 33 32  1  1  0  0  0
 33 34  1  6  0  0  0
 34 35  2  0  0  0  0
M  END

ChEBI
  Mrv0541 02241222392D          

 35 38  0  0  1  0            999 V2000
   17.0768   -7.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3624   -7.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5058   -9.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2202   -8.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7913   -7.8466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5058   -6.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2202   -6.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7193   -7.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2043   -7.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7913   -7.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5058   -7.4341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5058   -8.2591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2202   -7.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9347   -7.4341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.9347   -6.6091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9347   -5.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9347   -8.2591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1483   -5.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4338   -5.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5773   -5.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5773   -6.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2917   -5.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0048   -5.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7193   -5.5292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.8627   -5.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7193   -6.3542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4338   -5.9417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7913   -8.6716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7913   -9.4966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3624   -8.6716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6479   -9.0841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5750   -9.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0768   -9.0841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5785   -9.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7816  -10.1622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  2  1  1  0  0  0  0
 30  2  1  0  0  0  0
 30 33  1  0  0  0  0
 28 33  1  0  0  0  0
  3  4  1  0  0  0  0
 28  3  1  0  0  0  0
 13  4  2  0  0  0  0
 11  5  1  0  0  0  0
  5 28  1  0  0  0  0
  5 10  1  1  0  0  0
 11  6  1  0  0  0  0
  6  7  1  0  0  0  0
 15  7  1  0  0  0  0
 14  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 26  1  0  0  0  0
 13 11  1  0  0  0  0
 11 12  1  6  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  6  0  0  0
 15 26  1  0  0  0  0
 15 16  1  1  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 22 20  1  0  0  0  0
 20 21  1  0  0  0  0
 24 23  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 28 29  1  6  0  0  0
 30 31  1  1  0  0  0
 33 32  1  1  0  0  0
 33 34  1  6  0  0  0
 34 35  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033167

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,18-20,22-26,31H,7-9,11-17H2,1-6H3/t20-,22-,23+,24+,25-,26+,27-,28-,29+/m1/s1

> <INCHI_KEY>
HCOOTBJPHHNRCV-AQTSNUJDSA-N

> <FORMULA>
C29H48O2

> <MOLECULAR_WEIGHT>
428.6902

> <EXACT_MASS>
428.36543078

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
54.51400941893073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <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[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-6-carbaldehyde

> <ALOGPS_LOGP>
7.02

> <JCHEM_LOGP>
6.888939053666668

> <ALOGPS_LOGS>
-6.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.54217663732149

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9990519388355805

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
130.27799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.23e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,6S,7R,11R,14R,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-6-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: ChEBI                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      31.877 -13.877   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.543 -14.647   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      34.544 -16.957   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      35.878 -16.187   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      33.210 -14.647   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      34.544 -12.337   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      35.878 -11.567   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      38.676 -14.353   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      39.581 -13.107   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      33.210 -13.107   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      34.544 -13.877   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0      34.544 -15.417   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0      35.878 -14.647   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.211 -13.877   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      37.211 -12.337   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      37.211 -10.797   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0      37.211 -15.417   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0      41.343 -10.321   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      40.010  -9.551   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      44.011 -10.321   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      44.011 -11.861   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      45.345  -9.551   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      37.342  -9.551   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      38.676 -10.321   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      42.677  -9.551   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      38.676 -11.861   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0      40.010 -11.091   0.000  0.00  0.00           H+0
HETATM   28  C   UNK     0      33.210 -16.187   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      33.210 -17.727   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0      30.543 -16.187   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      29.209 -16.957   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      32.807 -18.651   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      31.877 -16.957   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      30.947 -18.571   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      29.459 -18.969   0.000  0.00  0.00           O+0
CONECT    1    5    2                                                       
CONECT    2    1   30                                                       
CONECT    3    4   28                                                       
CONECT    4    3   13                                                       
CONECT    5    1   11   28   10                                             
CONECT    6   11    7                                                       
CONECT    7    6   15                                                       
CONECT    8   14    9                                                       
CONECT    9    8   26                                                       
CONECT   10    5                                                            
CONECT   11    5    6   13   12                                             
CONECT   12   11                                                            
CONECT   13    4   11   14                                                  
CONECT   14    8   13   15   17                                             
CONECT   15    7   14   26   16                                             
CONECT   16   15                                                            
CONECT   17   14                                                            
CONECT   18   19   25                                                       
CONECT   19   18   24                                                       
CONECT   20   25   22   21                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   24                                                            
CONECT   24   19   23   26                                                  
CONECT   25   18   20                                                       
CONECT   26    9   15   24   27                                             
CONECT   27   26                                                            
CONECT   28   33    3    5   29                                             
CONECT   29   28                                                            
CONECT   30    2   33   31                                                  
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   30   28   32   34                                             
CONECT   34   33   35                                                       
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

Synonyms

Value	Source
3b-Hydroxy-4b-methyl-5a-cholest-7-ene-4a-carbaldehyde	Generator
3Β-hydroxy-4β-methyl-5α-cholest-7-ene-4α-carbaldehyde	Generator

Molecular Formula

C₂₉H₄₈O₂

Average Mass

428.6902

Monoisotopic Mass

428.36543078

IUPAC Name

(1R,2R,5S,6S,7R,11R,14R,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-6-carbaldehyde

Traditional Name

(1R,2R,5S,6S,7R,11R,14R,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-6-carbaldehyde

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,18-20,22-26,31H,7-9,11-17H2,1-6H3/t20-,22-,23+,24+,25-,26+,27-,28-,29+/m1/s1

InChI Key

HCOOTBJPHHNRCV-AQTSNUJDSA-N

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
3-hydroxy-delta-7-steroid
3-hydroxysteroid
3-beta-hydroxysteroid
Hydroxysteroid
Delta-7-steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Aldehyde
Alcohol
Organic oxide
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

3beta-sterol (CHEBI:16286 )
Cholesterol and derivatives (LMST01010204 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	8.2e-05 g/L	ALOGPS
logP	7.02	ALOGPS
logP	6.89	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	14.54	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	130.28 m³·mol⁻¹	ChemAxon
Polarizability	54.51 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03fr-0002900000-fc83c15baeee66dc2f33	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-08fr-7249800000-54de49fee4d385a98c1f	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0cdl-8339200000-59a084a9c6f06e708070	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000900000-e307448367f62515e7ba	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0000900000-10acde02b18050e0b7db	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08fs-4009500000-eac12f140953d6304540	2016-09-12	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

Not Available

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	Human feces; Human saliva	Unknown

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

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

21145202

PDB ID

Not Available

ChEBI ID

16286

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Nose H, Miyara T, Kushida N, Hoshiko S: Isolation of temperature-sensitive Saccharomyces cerevisiae with a mutation in erg25 for C-4 sterol methyl oxidase. J Antibiot (Tokyo). 2002 Nov;55(11):962-8. doi: 10.7164/antibiotics.55.962. [PubMed:12546417 ]
Darnet S, Rahier A: Enzymological properties of sterol-C4-methyl-oxidase of yeast sterol biosynthesis. Biochim Biophys Acta. 2003 Jul 21;1633(2):106-17. doi: 10.1016/s1388-1981(03)00093-3. [PubMed:12880870 ]
Scheer M, Grote A, Chang A, Schomburg I, Munaretto C, Rother M, Sohngen C, Stelzer M, Thiele J, Schomburg D: BRENDA, the enzyme information system in 2011. Nucleic Acids Res. 2011 Jan;39(Database issue):D670-6. doi: 10.1093/nar/gkq1089. Epub 2010 Nov 9. [PubMed:21062828 ]

Showing metabocard for 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde (MMDBc0033167)

MOL for #<Metabolite:0x00007f46a4037978>

3D MOL for #<Metabolite:0x00007f46a4037978>

3D SDF for #<Metabolite:0x00007f46a4037978>

3D-SDF for #<Metabolite:0x00007f46a4037978>

PDB for #<Metabolite:0x00007f46a4037978>

3D PDB for #<Metabolite:0x00007f46a4037978>

SMILES for #<Metabolite:0x00007f46a4037978>

INCHI for #<Metabolite:0x00007f46a4037978>

Structure for #<Metabolite:0x00007f46a4037978>

3D Structure for #<Metabolite:0x00007f46a4037978>