MiMeDB: Showing metabocard for 4Œ±-carboxy-5Œ±-cholesta-8,24-dien-3Œ≤-ol (MMDBc0047882)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:47:24 UTC

Update Date

2022-09-01 02:00:35 UTC

Metabolite ID

MMDBc0047882

Metabolite Identification

Common Name

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

Description

4α-carboxy-5α-cholesta-8,24-dien-3β-ol belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. 4α-carboxy-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


  Mrv1572001251616252D          

 37 40  0  0  0  0            999 V2000
    4.8340   -1.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7059   -2.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587   -1.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985   -0.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173   -0.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6931   -1.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5104   -1.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1868   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3340    1.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461    1.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0925    0.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097    1.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3052   -0.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7416   -0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4931   -0.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9295   -0.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167   -1.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3695   -0.7734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0537    0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8632   -0.1220    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2416    0.6270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5855    0.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6779    1.0626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0219    0.5771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4900    1.2079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7703    1.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386   -0.1488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3976    0.2867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8340    0.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5825    2.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2385    2.6145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8759   -1.4247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6734    0.0333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4392    1.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9582    1.8386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3022    1.3531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2098    0.4319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17  7  2  0  0  0  0
 18  3  1  1  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 11  1  0  0  0  0
 20 18  1  6  0  0  0
 21 12  1  0  0  0  0
 21 19  1  0  0  0  0
 22 13  1  0  0  0  0
 22 19  2  0  0  0  0
 23 10  1  0  0  0  0
 24 14  1  0  0  0  0
 25 23  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  6  0  0  0
 27  4  1  6  0  0  0
 27 15  1  0  0  0  0
 27 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28  5  1  6  0  0  0
 28 16  1  0  0  0  0
 28 22  1  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  6  0  0  0
 30 26  2  0  0  0  0
 31 26  1  0  0  0  0
 18 32  1  6  0  0  0
 20 33  1  1  0  0  0
 21 34  1  1  0  0  0
 23 35  1  1  0  0  0
 24 36  1  1  0  0  0
 25 37  1  6  0  0  0
M  CHG  1  31  -1
M  END


  Mrv1572001251616252D          

 37 40  0  0  0  0            999 V2000
    4.8340   -1.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7059   -2.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587   -1.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985   -0.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173   -0.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6931   -1.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5104   -1.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1868   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3340    1.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461    1.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0925    0.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097    1.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3052   -0.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7416   -0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4931   -0.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9295   -0.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167   -1.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3695   -0.7734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0537    0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8632   -0.1220    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2416    0.6270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5855    0.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6779    1.0626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0219    0.5771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4900    1.2079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7703    1.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386   -0.1488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3976    0.2867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8340    0.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5825    2.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2385    2.6145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8759   -1.4247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6734    0.0333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4392    1.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9582    1.8386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3022    1.3531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2098    0.4319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17  7  2  0  0  0  0
 18  3  1  1  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 11  1  0  0  0  0
 20 18  1  6  0  0  0
 21 12  1  0  0  0  0
 21 19  1  0  0  0  0
 22 13  1  0  0  0  0
 22 19  2  0  0  0  0
 23 10  1  0  0  0  0
 24 14  1  0  0  0  0
 25 23  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  6  0  0  0
 27  4  1  6  0  0  0
 27 15  1  0  0  0  0
 27 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28  5  1  6  0  0  0
 28 16  1  0  0  0  0
 28 22  1  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  6  0  0  0
 30 26  2  0  0  0  0
 31 26  1  0  0  0  0
 18 32  1  6  0  0  0
 20 33  1  1  0  0  0
 21 34  1  1  0  0  0
 23 35  1  1  0  0  0
 24 36  1  1  0  0  0
 25 37  1  6  0  0  0
M  CHG  1  31  -1
M  END
> <DATABASE_ID>
MMDBc0047882

> <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@@]([H])(C([O-])=O)[C@]1([H])CC3

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h7,18,20-21,23-25,29H,6,8-16H2,1-5H3,(H,30,31)/p-1/t18-,20-,21+,23+,24+,25+,27-,28-/m1/s1

> <INCHI_KEY>
JHIWIFRQJXLNEU-GSQAGGHASA-M

> <FORMULA>
C28H43O3

> <MOLECULAR_WEIGHT>
427.65

> <EXACT_MASS>
427.321768825

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
52.17509514240519

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.18

> <JCHEM_LOGP>
6.042303698000001

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.95987356799279

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.599002345072687

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9369127811123397

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
138.12289999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.97e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-JAN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-JAN-16         0                                  
HETATM    1  C   UNK     0       9.023  -3.243   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.918  -4.880   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.976  -2.870   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.744  -1.664   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.952  -0.913   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.027  -2.449   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.553  -2.238   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.082  -1.233   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.490   2.890   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.006   3.161   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.039   1.251   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.765   2.116   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.436  -1.184   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.984  -0.371   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.920  -1.455   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.468  -0.642   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.498  -3.454   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.556  -1.444   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.967   1.441   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.611  -0.228   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.451   1.170   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.960   0.264   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.999   1.984   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.508   1.077   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.515   2.255   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.038   3.703   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.072  -0.278   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.476   0.535   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -9.023   1.348   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -8.554   3.974   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -6.045   4.880   0.000  0.00  0.00           O-1
HETATM   32  H   UNK     0       3.502  -2.659   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.124   0.062   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.820   2.666   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.522   3.432   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      -8.031   2.526   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.992   0.806   0.000  0.00  0.00           H+0
CONECT    1   17                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6    7    8                                                       
CONECT    7    6   17                                                       
CONECT    8    6   18                                                       
CONECT    9   10   19                                                       
CONECT   10    9   23                                                       
CONECT   11   12   20                                                       
CONECT   12   11   21                                                       
CONECT   13   15   22                                                       
CONECT   14   16   24                                                       
CONECT   15   13   27                                                       
CONECT   16   14   28                                                       
CONECT   17    1    2    7                                                  
CONECT   18    3    8   20   32                                             
CONECT   19    9   21   22                                                  
CONECT   20   11   18   27   33                                             
CONECT   21   12   19   27   34                                             
CONECT   22   13   19   28                                                  
CONECT   23   10   25   28   35                                             
CONECT   24   14   25   29   36                                             
CONECT   25   23   24   26   37                                             
CONECT   26   25   30   31                                                  
CONECT   27    4   15   20   21                                             
CONECT   28    5   16   22   23                                             
CONECT   29   24                                                            
CONECT   30   26                                                            
CONECT   31   26                                                            
CONECT   32   18                                                            
CONECT   33   20                                                            
CONECT   34   21                                                            
CONECT   35   23                                                            
CONECT   36   24                                                            
CONECT   37   25                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

Synonyms

Not Available

Molecular Formula

C₂₈H₄₃O₃

Average Mass

427.65

Monoisotopic Mass

427.321768825

IUPAC Name

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

Traditional Name

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

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@@]([H])(C([O-])=O)[C@]1([H])CC3

InChI Identifier

InChI=1S/C28H44O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h7,18,20-21,23-25,29H,6,8-16H2,1-5H3,(H,30,31)/p-1/t18-,20-,21+,23+,24+,25+,27-,28-/m1/s1

InChI Key

JHIWIFRQJXLNEU-GSQAGGHASA-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-skeleton
4-carboxy steroid
Steroid acid
3-beta-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
Beta-hydroxy acid
Hydroxy acid
Cyclic alcohol
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Organic anion
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	0.003 g/L	ALOGPS
logP	6.18	ALOGPS
logP	6.04	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.6	ChemAxon
pKa (Strongest Basic)	-2.9	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	5	ChemAxon
Refractivity	138.12 m³·mol⁻¹	ChemAxon
Polarizability	52.18 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	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000900000-a138f9e8d0902bdbfac7	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-1104900000-209868e6db2797b54d7d	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014j-9787000000-614a88a8956ea3fc7c23	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000900000-6992aadfc6e294227510	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0001900000-a008a363cb1b3ce6d72d	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014u-6109200000-060202a0b1842efd9a67	2016-09-14	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	3	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

90659076

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 ]
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 4Œ±-carboxy-5Œ±-cholesta-8,24-dien-3Œ≤-ol (MMDBc0047882)

MOL for #<Metabolite:0x00007fecf6047528>

3D MOL for #<Metabolite:0x00007fecf6047528>

3D SDF for #<Metabolite:0x00007fecf6047528>

3D-SDF for #<Metabolite:0x00007fecf6047528>

PDB for #<Metabolite:0x00007fecf6047528>

3D PDB for #<Metabolite:0x00007fecf6047528>

SMILES for #<Metabolite:0x00007fecf6047528>

INCHI for #<Metabolite:0x00007fecf6047528>

Structure for #<Metabolite:0x00007fecf6047528>

3D Structure for #<Metabolite:0x00007fecf6047528>