MiMeDB: Showing metabocard for 4alpha-Methylfecosterol (MMDBc0033506)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:51:25 UTC

Update Date

2024-04-30 20:10:56 UTC

Metabolite ID

MMDBc0033506

Metabolite Identification

Common Name

4alpha-Methylfecosterol

Description

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305221920162D          

 30 33  0  0  0  0            999 V2000
    8.1843   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4698   -3.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7553   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -3.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1882   -1.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569   -2.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749   -3.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409   -2.2771    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
    1.2327   -1.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112   -1.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042   -0.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0819   -3.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3391   -3.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888   -2.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4679   -3.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4698   -2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7553   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -2.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848   -1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1708   -2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917   -1.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298   -2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8911   -3.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1438   -2.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229   -2.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981   -3.2293    0.0000 O   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
 13 12  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
 19  3  2  0  0  0  0
 19  8  1  0  0  0  0
 19 18  1  0  0  0  0
 20  4  1  0  0  0  0
 20  9  1  0  0  0  0
 21  5  1  0  0  0  0
 22 10  1  0  0  0  0
 23 12  1  0  0  0  0
 23 20  1  0  0  0  0
 24 11  1  0  0  0  0
 24 21  1  0  0  0  0
 25 13  1  0  0  0  0
 25 22  1  0  0  0  0
 26 14  1  0  0  0  0
 26 22  2  0  0  0  0
 27 15  1  0  0  0  0
 27 21  1  0  0  0  0
 28  6  1  0  0  0  0
 28 16  1  0  0  0  0
 28 23  1  0  0  0  0
 28 25  1  0  0  0  0
 29  7  1  0  0  0  0
 29 17  1  0  0  0  0
 29 24  1  0  0  0  0
 29 26  1  0  0  0  0
 30 27  1  0  0  0  0
M  END


  Mrv1652305221920162D          

 30 33  0  0  0  0            999 V2000
    8.1843   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4698   -3.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7553   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -3.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1882   -1.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569   -2.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749   -3.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409   -2.2771    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
    1.2327   -1.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112   -1.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042   -0.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0819   -3.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3391   -3.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888   -2.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4679   -3.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4698   -2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7553   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -2.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848   -1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1708   -2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917   -1.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298   -2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8911   -3.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1438   -2.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229   -2.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981   -3.2293    0.0000 O   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
 13 12  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
 19  3  2  0  0  0  0
 19  8  1  0  0  0  0
 19 18  1  0  0  0  0
 20  4  1  0  0  0  0
 20  9  1  0  0  0  0
 21  5  1  0  0  0  0
 22 10  1  0  0  0  0
 23 12  1  0  0  0  0
 23 20  1  0  0  0  0
 24 11  1  0  0  0  0
 24 21  1  0  0  0  0
 25 13  1  0  0  0  0
 25 22  1  0  0  0  0
 26 14  1  0  0  0  0
 26 22  2  0  0  0  0
 27 15  1  0  0  0  0
 27 21  1  0  0  0  0
 28  6  1  0  0  0  0
 28 16  1  0  0  0  0
 28 23  1  0  0  0  0
 28 25  1  0  0  0  0
 29  7  1  0  0  0  0
 29 17  1  0  0  0  0
 29 24  1  0  0  0  0
 29 26  1  0  0  0  0
 30 27  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033506

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)C(=C)CCC(C)C1CCC2C3=C(CCC12C)C1(C)CCC(O)C(C)C1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h18,20-21,23-25,27,30H,3,8-17H2,1-2,4-7H3

> <INCHI_KEY>
QLDNWJOJCDIMKK-UHFFFAOYSA-N

> <FORMULA>
C29H48O

> <MOLECULAR_WEIGHT>
412.6908

> <EXACT_MASS>
412.370516158

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
52.84901468270772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.64

> <JCHEM_LOGP>
7.373577317666668

> <ALOGPS_LOGS>
-5.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.95724607071678

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0679005686684793

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
129.14759999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.90e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,15-trimethyl-14-(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                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0      15.277  -3.481   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.944  -5.791   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.610  -1.941   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.609  -5.791   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.218  -3.099   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.013  -5.137   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.380  -6.212   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.276  -4.251   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.943  -3.481   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.301  -2.138   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.795  -2.458   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.114  -1.949   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.608  -1.629   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.886  -5.892   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.633  -6.852   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.392  -5.572   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.873  -6.532   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.944  -4.251   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.610  -3.481   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.609  -4.251   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.187  -4.243   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.332  -3.283   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.275  -3.481   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.319  -3.923   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.838  -2.962   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.856  -4.747   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.663  -5.708   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.868  -4.107   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.349  -5.067   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.170  -6.028   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5   21                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8    9   19                                                       
CONECT    9    8   20                                                       
CONECT   10   11   22                                                       
CONECT   11   10   24                                                       
CONECT   12   13   23                                                       
CONECT   13   12   25                                                       
CONECT   14   16   26                                                       
CONECT   15   17   27                                                       
CONECT   16   14   28                                                       
CONECT   17   15   29                                                       
CONECT   18    1    2   19                                                  
CONECT   19    3    8   18                                                  
CONECT   20    4    9   23                                                  
CONECT   21    5   24   27                                                  
CONECT   22   10   25   26                                                  
CONECT   23   12   20   28                                                  
CONECT   24   11   21   29                                                  
CONECT   25   13   22   28                                                  
CONECT   26   14   22   29                                                  
CONECT   27   15   21   30                                                  
CONECT   28    6   16   23   25                                             
CONECT   29    7   17   24   26                                             
CONECT   30   27                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

Synonyms

Not Available

Molecular Formula

C₂₉H₄₈O

Average Mass

412.6908

Monoisotopic Mass

412.370516158

IUPAC Name

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

Traditional Name

2,6,15-trimethyl-14-(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

17757-07-2

SMILES

CC(C)C(=C)CCC(C)C1CCC2C3=C(CCC12C)C1(C)CCC(O)C(C)C1CC3

InChI Identifier

InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h18,20-21,23-25,27,30H,3,8-17H2,1-2,4-7H3

InChI Key

QLDNWJOJCDIMKK-UHFFFAOYSA-N

Chemical Taxonomy

Description

This compound 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
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

a steroid (CPD-4081 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00069 g/L	ALOGPS
logP	6.64	ALOGPS
logP	7.37	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	18.96	ChemAxon
pKa (Strongest Basic)	-1.1	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	52.85 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 (Non-derivatized) - 70eV, Positive	splash10-0032-0019000000-fda00d618c0722dc575c	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-06di-2004900000-8877055f754f2b4ac001	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dj-1019500000-9f002ee6af3963d7c5b9	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01qa-5129100000-4f258c3907504d06057f	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00lr-8197000000-c7f34e842c13ff0f06fe	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dj-1019500000-9f002ee6af3963d7c5b9	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01qa-5129100000-4f258c3907504d06057f	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00lr-8197000000-c7f34e842c13ff0f06fe	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0002900000-ab6e9d027964c2094a67	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0004900000-48529e56564e2152611a	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000t-2009000000-f5b864125232d6af42a8	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0002900000-ab6e9d027964c2094a67	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0004900000-48529e56564e2152611a	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000t-2009000000-f5b864125232d6af42a8	2015-04-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

HMDB33194

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011206

KNApSAcK ID

Not Available

Chemspider ID

19571666

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23527400

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Ramirez-Gaona M, Marcu A, Pon A, Guo AC, Sajed T, Wishart NA, Karu N, Djoumbou Feunang Y, Arndt D, Wishart DS: YMDB 2.0: a significantly expanded version of the yeast metabolome database. Nucleic Acids Res. 2017 Jan 4;45(D1):D440-D445. doi: 10.1093/nar/gkw1058. Epub 2016 Nov 28. [PubMed:27899612 ]

Showing metabocard for 4alpha-Methylfecosterol (MMDBc0033506)

MOL for #<Metabolite:0x00007f4704c1cf08>

3D MOL for #<Metabolite:0x00007f4704c1cf08>

3D SDF for #<Metabolite:0x00007f4704c1cf08>

3D-SDF for #<Metabolite:0x00007f4704c1cf08>

PDB for #<Metabolite:0x00007f4704c1cf08>

3D PDB for #<Metabolite:0x00007f4704c1cf08>

SMILES for #<Metabolite:0x00007f4704c1cf08>

INCHI for #<Metabolite:0x00007f4704c1cf08>

Structure for #<Metabolite:0x00007f4704c1cf08>

3D Structure for #<Metabolite:0x00007f4704c1cf08>