MiMeDB: Showing metabocard for 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylic acid (MMDBc0033142)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:36:27 UTC

Update Date

2022-12-15 22:51:53 UTC

Metabolite ID

MMDBc0033142

Metabolite Identification

Common Name

3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylic acid

Description

3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate is a steroid biosynthesis intermediate. It is a substrate for sterol-4-alpha-carboxylate 3-dehydrogenase (EC 1.1.1.170) and participates in the following reaction: 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate + NAD(P)+ = 4alpha-methyl-5alpha-cholest-7-en-3-one + CO2 + NAD(P)H. It is also produced by methylsterol hydroxylase. It participates in the following reaction: 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde + NAD(P)H + H+ + O2 = 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate + NAD(P)+ + H2O.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241222372D          

 36 39  0  0  1  0            999 V2000
    0.7145   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6425   -1.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.0799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3570    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2148    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    0.2549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3570    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 27 21  1  0  0  0  0
 27  1  1  0  0  0  0
 27 36  1  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
  1 32  1  0  0  0  0
  1  4  1  0  0  0  0
 36  5  1  0  0  0  0
 23  2  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
 32  8  1  0  0  0  0
 25 23  1  0  0  0  0
 23  9  1  0  0  0  0
  8 10  1  1  0  0  0
 29 25  1  0  0  0  0
  9 11  1  0  0  0  0
  4  6  1  0  0  0  0
  8  5  1  0  0  0  0
 25  7  1  0  0  0  0
 29 11  1  0  0  0  0
  1 12  1  6  0  0  0
 29 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 24  1  6  0  0  0
 25 26  1  1  0  0  0
 27 28  1  1  0  0  0
 29 30  1  6  0  0  0
 32 31  1  0  0  0  0
 31 34  2  0  0  0  0
 31 35  1  0  0  0  0
 32 33  1  1  0  0  0
M  END


  Mrv0541 02241222372D          

 36 39  0  0  1  0            999 V2000
    0.7145   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6425   -1.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.0799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3570    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2148    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    0.2549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3570    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 27 21  1  0  0  0  0
 27  1  1  0  0  0  0
 27 36  1  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
  1 32  1  0  0  0  0
  1  4  1  0  0  0  0
 36  5  1  0  0  0  0
 23  2  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
 32  8  1  0  0  0  0
 25 23  1  0  0  0  0
 23  9  1  0  0  0  0
  8 10  1  1  0  0  0
 29 25  1  0  0  0  0
  9 11  1  0  0  0  0
  4  6  1  0  0  0  0
  8  5  1  0  0  0  0
 25  7  1  0  0  0  0
 29 11  1  0  0  0  0
  1 12  1  6  0  0  0
 29 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 24  1  6  0  0  0
 25 26  1  1  0  0  0
 27 28  1  1  0  0  0
 29 30  1  6  0  0  0
 32 31  1  0  0  0  0
 31 34  2  0  0  0  0
 31 35  1  0  0  0  0
 32 33  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033142

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h10,18-19,21-25,30H,7-9,11-17H2,1-6H3,(H,31,32)/t19-,21-,22+,23+,24-,25+,27-,28-,29+/m1/s1

> <INCHI_KEY>
UQFZKTIHSICSPG-DSHYQQBWSA-N

> <FORMULA>
C29H48O3

> <MOLECULAR_WEIGHT>
444.6896

> <EXACT_MASS>
444.360345402

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
55.41997356640077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <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-carboxylic acid

> <ALOGPS_LOGP>
6.85

> <JCHEM_LOGP>
7.0475553060000005

> <ALOGPS_LOGS>
-6.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.716551005351779

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.590057947562338

> <JCHEM_PKA_STRONGEST_BASIC>
-3.03779262503915

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
131.2034

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.99e-04 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-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.799  -2.016   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.704  -0.770   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       1.334  -5.390   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0       6.799   2.016   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.133   2.786   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.466   2.786   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.467   2.016   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.800   2.786   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.134   2.016   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.134   0.476   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.468   2.786   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0       2.667  -3.080   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0       5.335  -3.080   0.000  0.00  0.00           H+0
HETATM   25  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.799   0.476   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0       8.133   1.246   0.000  0.00  0.00           H+0
HETATM   31  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
CONECT    1   27   32    4   12                                             
CONECT    2   21   23    6                                                  
CONECT    3   21    7                                                       
CONECT    4    1    6                                                       
CONECT    5   36    8                                                       
CONECT    6    2    4                                                       
CONECT    7    3   25                                                       
CONECT    8   32   10    5                                                  
CONECT    9   23   11                                                       
CONECT   10    8                                                            
CONECT   11    9   29                                                       
CONECT   12    1                                                            
CONECT   13   29   14   15                                                  
CONECT   14   13   16                                                       
CONECT   15   13                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   27    2    3   22                                             
CONECT   22   21                                                            
CONECT   23    2   25    9   24                                             
CONECT   24   23                                                            
CONECT   25   23   29    7   26                                             
CONECT   26   25                                                            
CONECT   27   21    1   36   28                                             
CONECT   28   27                                                            
CONECT   29   25   11   13   30                                             
CONECT   30   29                                                            
CONECT   31   32   34   35                                                  
CONECT   32    1    8   31   33                                             
CONECT   33   32                                                            
CONECT   34   31                                                            
CONECT   35   31                                                            
CONECT   36   27    5                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

Synonyms

Value	Source
3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate	ChEBI
3b-Hydroxy-4b-methyl-5a-cholest-7-ene-4a-carboxylate	Generator
3b-Hydroxy-4b-methyl-5a-cholest-7-ene-4a-carboxylic acid	Generator
3Β-hydroxy-4β-methyl-5α-cholest-7-ene-4α-carboxylate	Generator
3Β-hydroxy-4β-methyl-5α-cholest-7-ene-4α-carboxylic acid	Generator

Molecular Formula

C₂₉H₄₈O₃

Average Mass

444.6896

Monoisotopic Mass

444.360345402

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-carboxylic acid

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-carboxylic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h10,18-19,21-25,30H,7-9,11-17H2,1-6H3,(H,31,32)/t19-,21-,22+,23+,24-,25+,27-,28-,29+/m1/s1

InChI Key

UQFZKTIHSICSPG-DSHYQQBWSA-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
4-carboxy steroid
Steroid acid
Diterpenoid
3-hydroxy-delta-7-steroid
3-hydroxysteroid
3-beta-hydroxysteroid
Hydroxysteroid
15-hydroxysteroid
Delta-7-steroid
Beta-hydroxy acid
Hydroxy acid
Cyclic alcohol
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

3beta-hydroxy steroid (CHEBI:18134 )
hydroxy monocarboxylic acid (CHEBI:18134 )
steroid acid (CHEBI:18134 )
Cholesterol and derivatives (LMST01010175 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0004 g/L	ALOGPS
logP	6.85	ALOGPS
logP	7.05	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	4.59	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	131.2 m³·mol⁻¹	ChemAxon
Polarizability	55.42 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	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004j-0003900000-55d826b9ceb5b8edebf7	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a7j-4129700000-ce7e495f0486fbc3e99a	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aou-7249200000-ac566428240871fabf8e	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0004900000-19035f2cdd10531d71ca	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000w-0009500000-6ec7b7b92b95698f8975	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-2009200000-d0b1a7bf48fd0312b294	2016-09-12	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

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

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

C04840

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440507

PDB ID

Not Available

ChEBI ID

18134

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [PubMed:11413487 ]
Dietschy JM, Turley SD: Thematic review series: brain Lipids. Cholesterol metabolism in the central nervous system during early development and in the mature animal. J Lipid Res. 2004 Aug;45(8):1375-97. doi: 10.1194/jlr.R400004-JLR200. [PubMed:15254070 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. doi: 10.1194/jlr.R600022-JLR200. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. doi: 10.1194/jlr.R700005-JLR200. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
O'Byrne SM, Blaner WS: Retinol and retinyl esters: biochemistry and physiology. J Lipid Res. 2013 Jul;54(7):1731-43. doi: 10.1194/jlr.R037648. Epub 2013 Apr 26. [PubMed:23625372 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
Linda T. Welson (2006). Triglycerides and Cholesterol Research. Nova Science Publishers Inc..

Showing metabocard for 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylic acid (MMDBc0033142)

MOL for #<Metabolite:0x00005634c2777c78>

3D MOL for #<Metabolite:0x00005634c2777c78>

3D SDF for #<Metabolite:0x00005634c2777c78>

3D-SDF for #<Metabolite:0x00005634c2777c78>

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3D PDB for #<Metabolite:0x00005634c2777c78>

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INCHI for #<Metabolite:0x00005634c2777c78>

Structure for #<Metabolite:0x00005634c2777c78>

3D Structure for #<Metabolite:0x00005634c2777c78>