MiMeDB: Showing metabocard for 4Œ±-formyl-4Œ≤-methyl-5Œ±-cholesta-8,24-dien-3Œ≤-ol (MMDBc0047878)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:47:12 UTC

Update Date

2022-09-01 02:00:32 UTC

Metabolite ID

MMDBc0047878

Metabolite Identification

Common Name

4Œ±-formyl-4Œ≤-methyl-5Œ±-cholesta-8,24-dien-3Œ≤-ol

Description

4α-formyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 4α-formyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1572001241621202D          

 36 39  0  0  0  0            999 V2000
    4.8765   -1.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7484   -2.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012   -1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4410   -0.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748   -0.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1635    2.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356   -0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529   -0.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2293   -0.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915    1.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1350    0.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4522    1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1036    2.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2627   -0.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991    0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506   -0.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8870   -0.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1610    1.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0592   -1.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120   -0.4573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0112    1.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9057    0.1939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1991    0.9430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5430    0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6354    1.3787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9794    0.8932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0811    0.1671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3551    0.6028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4476    1.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8765    1.5273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7915    1.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184   -1.1086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159    0.3494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3967    1.7440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157    2.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2597    1.6691    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
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19  8  2  0  0  0  0
 20  3  1  1  0  0  0
 20  9  1  0  0  0  0
 21 10  1  0  0  0  0
 22 11  1  0  0  0  0
 22 20  1  6  0  0  0
 23 12  1  0  0  0  0
 23 21  1  0  0  0  0
 24 14  1  0  0  0  0
 24 21  2  0  0  0  0
 25 13  1  0  0  0  0
 26 15  1  0  0  0  0
 27  4  1  6  0  0  0
 27 16  1  0  0  0  0
 27 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28  5  1  6  0  0  0
 28 17  1  0  0  0  0
 28 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29  6  1  0  0  0  0
 29 18  1  0  0  0  0
 29 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 18  2  0  0  0  0
 26 31  1  6  0  0  0
 20 32  1  6  0  0  0
 22 33  1  1  0  0  0
 23 34  1  1  0  0  0
 25 35  1  1  0  0  0
 26 36  1  1  0  0  0
M  END


  Mrv1572001241621202D          

 36 39  0  0  0  0            999 V2000
    4.8765   -1.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7484   -2.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012   -1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4410   -0.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748   -0.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1635    2.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356   -0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529   -0.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2293   -0.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915    1.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1350    0.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4522    1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1036    2.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2627   -0.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991    0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506   -0.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8870   -0.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1610    1.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0592   -1.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120   -0.4573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0112    1.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9057    0.1939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1991    0.9430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5430    0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6354    1.3787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9794    0.8932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0811    0.1671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3551    0.6028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4476    1.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8765    1.5273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7915    1.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184   -1.1086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159    0.3494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3967    1.7440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157    2.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2597    1.6691    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
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19  8  2  0  0  0  0
 20  3  1  1  0  0  0
 20  9  1  0  0  0  0
 21 10  1  0  0  0  0
 22 11  1  0  0  0  0
 22 20  1  6  0  0  0
 23 12  1  0  0  0  0
 23 21  1  0  0  0  0
 24 14  1  0  0  0  0
 24 21  2  0  0  0  0
 25 13  1  0  0  0  0
 26 15  1  0  0  0  0
 27  4  1  6  0  0  0
 27 16  1  0  0  0  0
 27 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28  5  1  6  0  0  0
 28 17  1  0  0  0  0
 28 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29  6  1  0  0  0  0
 29 18  1  0  0  0  0
 29 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 18  2  0  0  0  0
 26 31  1  6  0  0  0
 20 32  1  6  0  0  0
 22 33  1  1  0  0  0
 23 34  1  1  0  0  0
 25 35  1  1  0  0  0
 26 36  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047878

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O2/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/h8,18,20,22-23,25-26,31H,7,9-17H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29?/m1/s1

> <INCHI_KEY>
GFGANDKVOKQAGH-SPODNWTKSA-N

> <FORMULA>
C29H46O2

> <MOLECULAR_WEIGHT>
426.685

> <EXACT_MASS>
426.349780721

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
53.40215309689305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-6-carbaldehyde

> <ALOGPS_LOGP>
6.17

> <JCHEM_LOGP>
6.439701747666667

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.541634394315103

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9992891159265733

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
130.86139999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-6-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 24-JAN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JAN-16         0                                  
HETATM    1  C   UNK     0       9.103  -2.653   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.997  -4.291   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.056  -2.280   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.823  -1.074   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.873  -0.323   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.905   4.291   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.106  -1.859   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.632  -1.648   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.161  -0.643   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.411   3.480   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.119   1.841   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.844   2.706   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.927   3.751   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.357  -0.594   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.905   0.219   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.841  -0.865   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.389  -0.052   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.767   3.618   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.577  -2.864   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.636  -0.854   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.888   2.031   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.691   0.362   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.372   1.760   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.880   0.854   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.919   2.574   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.428   1.667   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.151   0.312   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.396   1.125   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.436   2.845   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -9.103   2.851   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -8.944   1.938   0.000  0.00  0.00           O+0
HETATM   32  H   UNK     0       3.581  -2.069   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.203   0.652   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.741   3.255   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.443   4.022   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      -7.951   3.116   0.000  0.00  0.00           H+0
CONECT    1   19                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7    8    9                                                       
CONECT    8    7   19                                                       
CONECT    9    7   20                                                       
CONECT   10   13   21                                                       
CONECT   11   12   22                                                       
CONECT   12   11   23                                                       
CONECT   13   10   25                                                       
CONECT   14   16   24                                                       
CONECT   15   17   26                                                       
CONECT   16   14   27                                                       
CONECT   17   15   28                                                       
CONECT   18   29   30                                                       
CONECT   19    1    2    8                                                  
CONECT   20    3    9   22   32                                             
CONECT   21   10   23   24                                                  
CONECT   22   11   20   27   33                                             
CONECT   23   12   21   27   34                                             
CONECT   24   14   21   28                                                  
CONECT   25   13   28   29   35                                             
CONECT   26   15   29   31   36                                             
CONECT   27    4   16   22   23                                             
CONECT   28    5   17   24   25                                             
CONECT   29    6   18   25   26                                             
CONECT   30   18                                                            
CONECT   31   26                                                            
CONECT   32   20                                                            
CONECT   33   22                                                            
CONECT   34   23                                                            
CONECT   35   25                                                            
CONECT   36   26                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

Synonyms

Not Available

Molecular Formula

C₂₉H₄₆O₂

Average Mass

426.685

Monoisotopic Mass

426.349780721

IUPAC Name

(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-6-carbaldehyde

Traditional Name

(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-6-carbaldehyde

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C29H46O2/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/h8,18,20,22-23,25-26,31H,7,9-17H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29?/m1/s1

InChI Key

GFGANDKVOKQAGH-SPODNWTKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cholesterol-skeleton
Cholestane-skeleton
3-hydroxysteroid
3-beta-hydroxysteroid
Hydroxysteroid
Steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Aldehyde
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	0.0012 g/L	ALOGPS
logP	6.17	ALOGPS
logP	6.44	ChemAxon
logS	-5.6	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	5	ChemAxon
Refractivity	130.86 m³·mol⁻¹	ChemAxon
Polarizability	53.4 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	splash10-0a6r-0002900000-4fff4b54aff089a4c723	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0aor-3239500000-03e8a706e64cac62998b	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0hg9-3139100000-30946fbe4bc0f189a3c0	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000900000-1ed94e914928a8a6aaf2	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0001900000-7bdc3935285a1d1c12a5	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-2009400000-e44b5516333d175fbcdf	2016-09-14	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	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	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

90658366

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for 4Œ±-formyl-4Œ≤-methyl-5Œ±-cholesta-8,24-dien-3Œ≤-ol (MMDBc0047878)

MOL for #<Metabolite:0x00007fecb2e99b10>

3D MOL for #<Metabolite:0x00007fecb2e99b10>

3D SDF for #<Metabolite:0x00007fecb2e99b10>

3D-SDF for #<Metabolite:0x00007fecb2e99b10>

PDB for #<Metabolite:0x00007fecb2e99b10>

3D PDB for #<Metabolite:0x00007fecb2e99b10>

SMILES for #<Metabolite:0x00007fecb2e99b10>

INCHI for #<Metabolite:0x00007fecb2e99b10>

Structure for #<Metabolite:0x00007fecb2e99b10>

3D Structure for #<Metabolite:0x00007fecb2e99b10>