MiMeDB: Showing metabocard for 14Î±-methylfecosterol (MMDBc0014575)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 05:34:45 UTC

Update Date

2022-08-31 06:37:50 UTC

Metabolite ID

MMDBc0014575

Metabolite Identification

Common Name

14Î±-methylfecosterol

Description

14alpha-Methylfecosterol belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. Based on a literature review very few articles have been published on 14alpha-Methylfecosterol.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152107342D          

 34 37  0  0  1  0            999 V2000
    6.0409   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119    0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685   -2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135   -1.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0366    0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -0.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107    0.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4825   -2.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678    0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616   -1.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755   -2.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454   -1.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796   -1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -1.0396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9726   -0.8641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0345   -1.8203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7540   -0.6271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6136   -1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586   -0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4206   -1.4772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0004   -0.9626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4483   -0.3495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8415   -1.9918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830   -1.4521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2275   -1.6487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5865   -1.2072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459   -0.1777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 20  3  2  0  0  0  0
 20  8  1  0  0  0  0
 20 19  1  0  0  0  0
 21  4  1  1  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
 22 18  1  0  0  0  0
 23 12  1  0  0  0  0
 23 18  1  0  0  0  0
 24 13  1  0  0  0  0
 24 21  1  6  0  0  0
 25 14  1  0  0  0  0
 26 11  1  0  0  0  0
 26 25  2  0  0  0  0
 27  5  1  6  0  0  0
 27 15  1  0  0  0  0
 27 22  1  0  0  0  0
 27 25  1  0  0  0  0
 28  6  1  6  0  0  0
 28 17  1  0  0  0  0
 28 24  1  0  0  0  0
 29  7  1  1  0  0  0
 29 16  1  0  0  0  0
 29 26  1  0  0  0  0
 29 28  1  0  0  0  0
 23 30  1  6  0  0  0
 21 31  1  6  0  0  0
 22 32  1  1  0  0  0
 23 33  1  1  0  0  0
 24 34  1  1  0  0  0
M  END


  Mrv1652305152107342D          

 34 37  0  0  1  0            999 V2000
    6.0409   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119    0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685   -2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135   -1.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0366    0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -0.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107    0.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4825   -2.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678    0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616   -1.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755   -2.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454   -1.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796   -1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -1.0396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9726   -0.8641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0345   -1.8203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7540   -0.6271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6136   -1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586   -0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4206   -1.4772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0004   -0.9626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4483   -0.3495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8415   -1.9918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830   -1.4521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2275   -1.6487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5865   -1.2072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459   -0.1777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 20  3  2  0  0  0  0
 20  8  1  0  0  0  0
 20 19  1  0  0  0  0
 21  4  1  1  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
 22 18  1  0  0  0  0
 23 12  1  0  0  0  0
 23 18  1  0  0  0  0
 24 13  1  0  0  0  0
 24 21  1  6  0  0  0
 25 14  1  0  0  0  0
 26 11  1  0  0  0  0
 26 25  2  0  0  0  0
 27  5  1  6  0  0  0
 27 15  1  0  0  0  0
 27 22  1  0  0  0  0
 27 25  1  0  0  0  0
 28  6  1  6  0  0  0
 28 17  1  0  0  0  0
 28 24  1  0  0  0  0
 29  7  1  1  0  0  0
 29 16  1  0  0  0  0
 29 26  1  0  0  0  0
 29 28  1  0  0  0  0
 23 30  1  6  0  0  0
 21 31  1  6  0  0  0
 22 32  1  1  0  0  0
 23 33  1  1  0  0  0
 24 34  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0014575

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](C)(CCC(=C)C(C)C)[C@@]1([H])CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@]([H])(O)C[C@]1([H])CC3

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O/c1-19(2)20(3)8-9-21(4)24-13-16-29(7)26-11-10-22-18-23(30)12-15-27(22,5)25(26)14-17-28(24,29)6/h19,21-24,30H,3,8-18H2,1-2,4-7H3/t21-,22+,23+,24-,27+,28-,29+/m1/s1

> <INCHI_KEY>
OOSRLXVESAEQCR-GLISWAMPSA-N

> <FORMULA>
C29H48O

> <MOLECULAR_WEIGHT>
412.702

> <EXACT_MASS>
412.370516166

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
52.87101216551339

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,7S,11R,14R,15R)-2,11,15-trimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

> <ALOGPS_LOGP>
7.42

> <JCHEM_LOGP>
7.3086516113333335

> <ALOGPS_LOGS>
-5.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.361385746356767

> <JCHEM_PKA_STRONGEST_BASIC>
-1.32852987454355

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
129.15109999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.60e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,7S,11R,14R,15R)-2,11,15-trimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      11.276  -1.171   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.943  -3.481   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.609   0.369   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.608  -3.481   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.621  -3.902   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.012  -2.827   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.068   0.593   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.275  -1.941   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.942  -1.171   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.206  -0.148   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.700   0.172   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.634  -4.542   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.113   0.361   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.115  -3.582   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.128  -4.222   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.607   0.681   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.391  -3.262   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.189  -1.933   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.943  -1.941   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.609  -1.171   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.608  -1.941   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.682  -1.613   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.664  -3.398   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.274  -1.171   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.145  -2.437   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.669  -0.973   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.652  -2.757   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.867  -1.797   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.837  -0.652   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -7.171  -3.718   0.000  0.00  0.00           O+0
HETATM   31  H   UNK     0       5.942  -2.711   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.158  -3.078   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      -6.695  -2.253   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.566  -0.332   0.000  0.00  0.00           H+0
CONECT    1   19                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4   21                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8    9   20                                                       
CONECT    9    8   21                                                       
CONECT   10   11   22                                                       
CONECT   11   10   26                                                       
CONECT   12   15   23                                                       
CONECT   13   16   24                                                       
CONECT   14   17   25                                                       
CONECT   15   12   27                                                       
CONECT   16   13   29                                                       
CONECT   17   14   28                                                       
CONECT   18   22   23                                                       
CONECT   19    1    2   20                                                  
CONECT   20    3    8   19                                                  
CONECT   21    4    9   24   31                                             
CONECT   22   10   18   27   32                                             
CONECT   23   12   18   30   33                                             
CONECT   24   13   21   28   34                                             
CONECT   25   14   26   27                                                  
CONECT   26   11   25   29                                                  
CONECT   27    5   15   22   25                                             
CONECT   28    6   17   24   29                                             
CONECT   29    7   16   26   28                                             
CONECT   30   23                                                            
CONECT   31   21                                                            
CONECT   32   22                                                            
CONECT   33   23                                                            
CONECT   34   24                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

Synonyms

Value	Source
14a-Methylfecosterol	Generator
14Α-methylfecosterol	Generator

Molecular Formula

C₂₉H₄₈O

Average Mass

412.702

Monoisotopic Mass

412.370516166

IUPAC Name

(2S,5S,7S,11R,14R,15R)-2,11,15-trimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

Traditional Name

(2S,5S,7S,11R,14R,15R)-2,11,15-trimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

CAS Registry Number

Not Available

SMILES

[H][C@@](C)(CCC(=C)C(C)C)[C@@]1([H])CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@]([H])(O)C[C@]1([H])CC3

InChI Identifier

InChI=1S/C29H48O/c1-19(2)20(3)8-9-21(4)24-13-16-29(7)26-11-10-22-18-23(30)12-15-27(22,5)25(26)14-17-28(24,29)6/h19,21-24,30H,3,8-18H2,1-2,4-7H3/t21-,22+,23+,24-,27+,28-,29+/m1/s1

InChI Key

OOSRLXVESAEQCR-GLISWAMPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
14-alpha-methylsteroid
3-beta-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00056 g/L	ALOGPS
logP	7.42	ALOGPS
logP	7.31	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	18.36	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	129.15 m³·mol⁻¹	ChemAxon
Polarizability	52.87 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	No	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	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
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

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	Basidiomycota	1	Human feces	Metabolic reconstruction

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

10403122

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13831899

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for 14Î±-methylfecosterol (MMDBc0014575)

MOL for #<Metabolite:0x00007f47048bac70>

3D MOL for #<Metabolite:0x00007f47048bac70>

3D SDF for #<Metabolite:0x00007f47048bac70>

3D-SDF for #<Metabolite:0x00007f47048bac70>

PDB for #<Metabolite:0x00007f47048bac70>

3D PDB for #<Metabolite:0x00007f47048bac70>

SMILES for #<Metabolite:0x00007f47048bac70>

INCHI for #<Metabolite:0x00007f47048bac70>

Structure for #<Metabolite:0x00007f47048bac70>

3D Structure for #<Metabolite:0x00007f47048bac70>