MiMeDB: Showing metabocard for dehydrocholic acid (MMDBc0054446)

Microbial

Human

Co-metabolite

Pharmaceutical

Xenobiotic

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-06-05 23:12:46 UTC

Update Date

2025-10-07 16:08:31 UTC

Metabolite ID

MMDBc0054446

Metabolite Identification

Common Name

dehydrocholic acid

Description

Dehydrocholic acid, also known as decholin or dehydrocholate, belongs to the class of organic compounds known as bile acids, alcohols and derivatives. These are organic compounds containing an alcohol or acid derivative of cholic acid. Dehydrocholic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304041920152D          

 35 38  0  0  1  0            999 V2000
    0.7294   -0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185    0.3176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4661    2.1537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8100    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249    0.9689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0297    1.7180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3737    1.2325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1221    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223   -0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    1.8632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1858    1.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7494    0.9421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6221    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903    3.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -0.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287   -0.7594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332    0.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879   -0.3338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    2.0084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146    1.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    2.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    1.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111    1.3314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  9  8  1  0  0  0  0
 13  1  1  0  0  0  0
 13  4  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16  5  1  0  0  0  0
 16 13  1  1  0  0  0
 17  6  1  0  0  0  0
 18 12  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21  7  1  0  0  0  0
 17 22  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23  2  1  1  0  0  0
 23  9  1  0  0  0  0
 23 14  1  0  0  0  0
 18 23  1  0  0  0  0
 24  3  1  1  0  0  0
 16 24  1  0  0  0  0
 24 17  1  0  0  0  0
 24 20  1  0  0  0  0
 25 15  2  0  0  0  0
 26 19  2  0  0  0  0
 27 20  2  0  0  0  0
 28 21  2  0  0  0  0
 29 21  1  0  0  0  0
 13 30  1  1  0  0  0
 14 31  1  1  0  0  0
 16 32  1  6  0  0  0
 17 33  1  6  0  0  0
 18 34  1  6  0  0  0
 22 35  1  1  0  0  0
M  END


  Mrv1652304041920152D          

 35 38  0  0  1  0            999 V2000
    0.7294   -0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185    0.3176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4661    2.1537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8100    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249    0.9689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0297    1.7180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3737    1.2325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1221    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223   -0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    1.8632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1858    1.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7494    0.9421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6221    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903    3.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -0.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287   -0.7594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332    0.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879   -0.3338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    2.0084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146    1.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    2.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    1.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111    1.3314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  9  8  1  0  0  0  0
 13  1  1  0  0  0  0
 13  4  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16  5  1  0  0  0  0
 16 13  1  1  0  0  0
 17  6  1  0  0  0  0
 18 12  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21  7  1  0  0  0  0
 17 22  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23  2  1  1  0  0  0
 23  9  1  0  0  0  0
 23 14  1  0  0  0  0
 18 23  1  0  0  0  0
 24  3  1  1  0  0  0
 16 24  1  0  0  0  0
 24 17  1  0  0  0  0
 24 20  1  0  0  0  0
 25 15  2  0  0  0  0
 26 19  2  0  0  0  0
 27 20  2  0  0  0  0
 28 21  2  0  0  0  0
 29 21  1  0  0  0  0
 13 30  1  1  0  0  0
 14 31  1  1  0  0  0
 16 32  1  6  0  0  0
 17 33  1  6  0  0  0
 18 34  1  6  0  0  0
 22 35  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054446

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1

> <INCHI_KEY>
OHXPGWPVLFPUSM-KLRNGDHRSA-N

> <FORMULA>
C24H34O5

> <MOLECULAR_WEIGHT>
402.531

> <EXACT_MASS>
402.240624195

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
44.99435821390248

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(1S,2S,7S,10R,11S,14R,15R)-2,15-dimethyl-5,9,16-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.639037217666666

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.130747575506184

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.348291549385198

> <JCHEM_PKA_STRONGEST_BASIC>
-7.087995973356773

> <JCHEM_POLAR_SURFACE_AREA>
88.51

> <JCHEM_REFRACTIVITY>
108.01369999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(1S,2S,7S,10R,11S,14R,15R)-2,15-dimethyl-5,9,16-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-APR-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-APR-19         0                                  
HETATM    1  C   UNK     0       1.362  -0.834   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.290   1.123   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.594   0.373   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.744   0.803   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.298   3.288   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.573   4.152   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.690  -0.412   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.322   1.665   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.806   1.394   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.853   4.291   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.344   5.198   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.774   0.852   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.781   0.593   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.337   4.020   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.845   3.114   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.726   1.809   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.789   3.207   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.298   2.301   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.828   4.926   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.258   0.581   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.215  -0.202   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.305   3.478   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.813   2.572   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.266   1.759   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.361   3.385   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.835   6.104   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       3.735  -0.867   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -4.160  -1.418   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -3.795   1.225   0.000  0.00  0.00           O+0
HETATM   30  H   UNK     0      -0.164  -0.623   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       6.821   3.749   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.214   2.099   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.158   4.702   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.781   2.030   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.127   2.485   0.000  0.00  0.00           H+0
CONECT    1   13                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4    7   13                                                       
CONECT    5    6   16                                                       
CONECT    6    5   17                                                       
CONECT    7    4   21                                                       
CONECT    8    9   15                                                       
CONECT    9    8   23                                                       
CONECT   10   14   15                                                       
CONECT   11   14   19                                                       
CONECT   12   18   20                                                       
CONECT   13    1    4   16   30                                             
CONECT   14   10   11   23   31                                             
CONECT   15    8   10   25                                                  
CONECT   16    5   13   24   32                                             
CONECT   17    6   22   24   33                                             
CONECT   18   12   22   23   34                                             
CONECT   19   11   22   26                                                  
CONECT   20   12   24   27                                                  
CONECT   21    7   28   29                                                  
CONECT   22   17   18   19   35                                             
CONECT   23    2    9   14   18                                             
CONECT   24    3   16   17   20                                             
CONECT   25   15                                                            
CONECT   26   19                                                            
CONECT   27   20                                                            
CONECT   28   21                                                            
CONECT   29   21                                                            
CONECT   30   13                                                            
CONECT   31   14                                                            
CONECT   32   16                                                            
CONECT   33   17                                                            
CONECT   34   18                                                            
CONECT   35   22                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

Synonyms

Value	Source
3,7,12-Triketo-5beta-cholanoic acid	ChEBI
3,7,12-Triketocholanic acid	ChEBI
3,7,12-Trioxocholanic acid	ChEBI
Decholin	ChEBI
Purified dehydrocholic acid	Kegg
3,7,12-Triketo-5b-cholanoate	Generator
3,7,12-Triketo-5b-cholanoic acid	Generator
3,7,12-Triketo-5beta-cholanoate	Generator
3,7,12-Triketo-5β-cholanoate	Generator
3,7,12-Triketo-5β-cholanoic acid	Generator
3,7,12-Triketocholanate	Generator
3,7,12-Trioxocholanate	Generator
Purified dehydrocholate	Generator
Dehydrocholate	Generator
Dehydrocholic acid	ChEBI
(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-Dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate	Generator
Ciba vision brand OF dehydrocholic acid	MeSH
Dehydrocholate, sodium	MeSH
Ketocholanic acid	MeSH
Sodium dehydrocholate	MeSH
Dehydrocholic acid, magnesium salt	MeSH
Atrocholin	MeSH
Trioxocholate	MeSH
Bayer brand OF dehydrocholic acid	MeSH
Dehydrocholic acid, potassium salt	MeSH
Dehydrocholic acid, sodium salt	MeSH
Cholan-HMB	MeSH
Dehydrocholic acid, lithium salt	MeSH
Triketocholanic acid	MeSH
(5beta)-3,7,12-Trioxocholan-24-Oic acid	MeSH
Chologon	MeSH
glaxo Wellcome brand OF dehydrocholic acid	MeSH
Cholan HMB	MeSH
CholanHMB	MeSH

Molecular Formula

C₂₄H₃₄O₅

Average Mass

402.531

Monoisotopic Mass

402.240624195

IUPAC Name

(4R)-4-[(1S,2S,7S,10R,11S,14R,15R)-2,15-dimethyl-5,9,16-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid

Traditional Name

(4R)-4-[(1S,2S,7S,10R,11S,14R,15R)-2,15-dimethyl-5,9,16-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1

InChI Key

OHXPGWPVLFPUSM-KLRNGDHRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bile acids, alcohols and derivatives. These are organic compounds containing an alcohol or acid derivative of cholic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Bile acids, alcohols and derivatives

Alternative Parents

Substituents

Bile acid, alcohol, or derivatives
3-oxosteroid
3-oxo-5-beta-steroid
7-oxosteroid
Oxosteroid
12-oxosteroid
Ketone
Cyclic ketone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

oxo-5beta-cholanic acid (CHEBI:31459 )
C24 bile acids, alcohols, and derivatives (C13154 )
Cholane and derivatives (C13154 )
C24 bile acids, alcohols, and derivatives (LMST04010106 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.007 g/L	ALOGPS
logP	3.37	ALOGPS
logP	3.64	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.35	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	88.51 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	108.01 m³·mol⁻¹	ChemAxon
Polarizability	44.99 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	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_4_3) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-00kr-0459000000-435f87bc1a58a855a0ce	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-0002-3962000000-2dfafa7266e72ac813b0	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-001i-0019100000-fa5bf60a4d1599fa3b77	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-001i-0029000000-f9c226fc3f0811dc78ef	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-001i-0029000000-3dfad07549f72814be6c	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-000i-0009000000-eb22bdb679d22824f879	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-00kr-0459000000-435f87bc1a58a855a0ce	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0002-3962000000-2dfafa7266e72ac813b0	2017-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fri-0009300000-adf69cbd7c3392fe2497	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0550-0109000000-6a0f619762c4dac4b7d6	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05ox-2509000000-1e083a89b113cea0660b	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0003900000-7dac494f613914063076	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zfr-2009800000-226eb3c31ffc7948fdff	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9205000000-47490b3d85ab485a4567	2016-08-03	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (void)	2025-10-24	131.6
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	43.0
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	518.4
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	641.8
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	625.4
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	240.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	2828.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-24	81.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	344.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	602.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	280.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	175.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	213.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	46.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	230.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	421.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	441.0
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	1559.8
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	1230.0

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	dehydrocholic acid_TMS_1	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C	standard non polar	2025-10-24	1726.57
Gas Chromatography	dehydrocholic acid_TMS_2	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C	standard non polar	2025-10-24	3808.17
Gas Chromatography	dehydrocholic acid_TMS_3	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C	standard non polar	2025-10-24	1650.3
Gas Chromatography	dehydrocholic acid_TMS_4	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC(=O)[C@@]21C	standard non polar	2025-10-24	2098.54
Gas Chromatography	dehydrocholic acid_TMS_5	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C	standard non polar	2025-10-24	1429.39
Gas Chromatography	dehydrocholic acid_TMS_6	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C=C(O[Si](C)(C)C)[C@@]21C	standard non polar	2025-10-24	2760.99
Gas Chromatography	dehydrocholic acid_TMS_7	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C	standard non polar	2025-10-24	2195.63
Gas Chromatography	dehydrocholic acid_TMS_8	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C	standard non polar	2025-10-24	1535.5
Gas Chromatography	dehydrocholic acid_TMS_9	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC(=O)[C@@]21C	standard non polar	2025-10-24	1781.64
Gas Chromatography	dehydrocholic acid_TMS_10	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C	standard non polar	2025-10-24	1330.88
Gas Chromatography	dehydrocholic acid_TMS_11	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C=C(O[Si](C)(C)C)[C@@]21C	standard non polar	2025-10-24	2072.38
Gas Chromatography	dehydrocholic acid_TMS_12	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C)C[C@@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC(=O)[C@@]21C	standard non polar	2025-10-24	2424.79
Gas Chromatography	dehydrocholic acid_TMS_13	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C)C[C@@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C	standard non polar	2025-10-24	2232.04
Gas Chromatography	dehydrocholic acid_TMS_14	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C=C(O[Si](C)(C)C)[C@@]21C	standard non polar	2025-10-24	2001.0
Gas Chromatography	dehydrocholic acid_TMS_15	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=C[C@@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC(=O)[C@@]21C	standard non polar	2025-10-24	1911.4
Gas Chromatography	dehydrocholic acid_TMS_16	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=C[C@@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C	standard non polar	2025-10-24	2038.41
Gas Chromatography	dehydrocholic acid_TMS_17	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C=C(O[Si](C)(C)C)[C@@]21C	standard non polar	2025-10-24	3327.03
Gas Chromatography	dehydrocholic acid_TMS_18	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3C=C(O[Si](C)(C)C)[C@@]21C	standard non polar	2025-10-24	2672.72
Gas Chromatography	dehydrocholic acid_TMS_19	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3C=C(O[Si](C)(C)C)[C@@]21C	standard non polar	2025-10-24	2045.28
Gas Chromatography	dehydrocholic acid_TMS_20	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C)C[C@@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC(=O)[C@@]21C	standard non polar	2025-10-24	2312.29
Gas Chromatography	dehydrocholic acid_TMS_21	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C)C[C@@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C	standard non polar	2025-10-24	2459.78
Gas Chromatography	dehydrocholic acid_TMS_22	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C=C(O[Si](C)(C)C)[C@@]21C	standard non polar	2025-10-24	2072.97
Gas Chromatography	dehydrocholic acid_TMS_23	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=C[C@@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC(=O)[C@@]21C	standard non polar	2025-10-24	1538.4
Gas Chromatography	dehydrocholic acid_TMS_24	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=C[C@@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C	standard non polar	2025-10-24	1594.22
Gas Chromatography	dehydrocholic acid_TMS_25	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C=C(O[Si](C)(C)C)[C@@]21C	standard non polar	2025-10-24	1262.58
Gas Chromatography	dehydrocholic acid_TMS_26	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3C=C(O[Si](C)(C)C)[C@@]21C	standard non polar	2025-10-24	2278.41
Gas Chromatography	dehydrocholic acid_TMS_27	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3C=C(O[Si](C)(C)C)[C@@]21C	standard non polar	2025-10-24	2842.21
Gas Chromatography	dehydrocholic acid_TMS_28	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C)C[C@@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3C=C(O[Si](C)(C)C)[C@@]21C	standard non polar	2025-10-24	39.2968
Gas Chromatography	dehydrocholic acid_TMS_29	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C)C[C@@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3C=C(O[Si](C)(C)C)[C@@]21C	standard non polar	2025-10-24	1391.44
Gas Chromatography	dehydrocholic acid_TMS_30	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=C[C@@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3C=C(O[Si](C)(C)C)[C@@]21C	standard non polar	2025-10-24	1394.97
Gas Chromatography	dehydrocholic acid_TMS_31	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=C[C@@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3C=C(O[Si](C)(C)C)[C@@]21C	standard non polar	2025-10-24	1354.14
Gas Chromatography	dehydrocholic acid_TMS_32	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C)C[C@@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3C=C(O[Si](C)(C)C)[C@@]21C	standard non polar	2025-10-24	1109.79
Gas Chromatography	dehydrocholic acid_TMS_33	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C)C[C@@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3C=C(O[Si](C)(C)C)[C@@]21C	standard non polar	2025-10-24	1509.68
Gas Chromatography	dehydrocholic acid_TMS_34	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=C[C@@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3C=C(O[Si](C)(C)C)[C@@]21C	standard non polar	2025-10-24	2618.76
Gas Chromatography	dehydrocholic acid_TMS_35	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=C[C@@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3C=C(O[Si](C)(C)C)[C@@]21C	standard non polar	2025-10-24	2673.57
Gas Chromatography	dehydrocholic acid_TMS_1	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C	standard polar	2025-10-24	1838.76
Gas Chromatography	dehydrocholic acid_TMS_2	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C	standard polar	2025-10-24	3411.36
Gas Chromatography	dehydrocholic acid_TMS_3	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C	standard polar	2025-10-24	1658.59
Gas Chromatography	dehydrocholic acid_TMS_4	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC(=O)[C@@]21C	standard polar	2025-10-24	1732.81
Gas Chromatography	dehydrocholic acid_TMS_5	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C	standard polar	2025-10-24	1874.54
Gas Chromatography	dehydrocholic acid_TMS_6	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C=C(O[Si](C)(C)C)[C@@]21C	standard polar	2025-10-24	2006.96
Gas Chromatography	dehydrocholic acid_TMS_7	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C	standard polar	2025-10-24	2040.16
Gas Chromatography	dehydrocholic acid_TMS_8	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C	standard polar	2025-10-24	2747.17
Gas Chromatography	dehydrocholic acid_TMS_9	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC(=O)[C@@]21C	standard polar	2025-10-24	2582.45
Gas Chromatography	dehydrocholic acid_TMS_10	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C	standard polar	2025-10-24	1884.47
Gas Chromatography	dehydrocholic acid_TMS_11	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C=C(O[Si](C)(C)C)[C@@]21C	standard polar	2025-10-24	2632.03
Gas Chromatography	dehydrocholic acid_TMS_12	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C)C[C@@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC(=O)[C@@]21C	standard polar	2025-10-24	1877.37
Gas Chromatography	dehydrocholic acid_TMS_13	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C)C[C@@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C	standard polar	2025-10-24	1940.68
Gas Chromatography	dehydrocholic acid_TMS_14	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C=C(O[Si](C)(C)C)[C@@]21C	standard polar	2025-10-24	1949.36
Gas Chromatography	dehydrocholic acid_TMS_15	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=C[C@@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC(=O)[C@@]21C	standard polar	2025-10-24	978.47
Gas Chromatography	dehydrocholic acid_TMS_16	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=C[C@@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C	standard polar	2025-10-24	2566.51
Gas Chromatography	dehydrocholic acid_TMS_17	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C=C(O[Si](C)(C)C)[C@@]21C	standard polar	2025-10-24	1811.32
Gas Chromatography	dehydrocholic acid_TMS_18	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3C=C(O[Si](C)(C)C)[C@@]21C	standard polar	2025-10-24	2021.73
Gas Chromatography	dehydrocholic acid_TMS_19	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3C=C(O[Si](C)(C)C)[C@@]21C	standard polar	2025-10-24	2065.5
Gas Chromatography	dehydrocholic acid_TMS_20	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C)C[C@@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC(=O)[C@@]21C	standard polar	2025-10-24	2427.84
Gas Chromatography	dehydrocholic acid_TMS_21	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C)C[C@@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C	standard polar	2025-10-24	1964.04
Gas Chromatography	dehydrocholic acid_TMS_22	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C=C(O[Si](C)(C)C)[C@@]21C	standard polar	2025-10-24	1984.72
Gas Chromatography	dehydrocholic acid_TMS_23	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=C[C@@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC(=O)[C@@]21C	standard polar	2025-10-24	2309.39
Gas Chromatography	dehydrocholic acid_TMS_24	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=C[C@@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C	standard polar	2025-10-24	1428.77
Gas Chromatography	dehydrocholic acid_TMS_25	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C=C(O[Si](C)(C)C)[C@@]21C	standard polar	2025-10-24	1487.29
Gas Chromatography	dehydrocholic acid_TMS_26	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3C=C(O[Si](C)(C)C)[C@@]21C	standard polar	2025-10-24	1493.33
Gas Chromatography	dehydrocholic acid_TMS_27	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3C=C(O[Si](C)(C)C)[C@@]21C	standard polar	2025-10-24	2847.11
Gas Chromatography	dehydrocholic acid_TMS_28	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C)C[C@@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3C=C(O[Si](C)(C)C)[C@@]21C	standard polar	2025-10-24	1483.07
Gas Chromatography	dehydrocholic acid_TMS_29	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C)C[C@@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3C=C(O[Si](C)(C)C)[C@@]21C	standard polar	2025-10-24	1867.45
Gas Chromatography	dehydrocholic acid_TMS_30	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=C[C@@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3C=C(O[Si](C)(C)C)[C@@]21C	standard polar	2025-10-24	3682.13
Gas Chromatography	dehydrocholic acid_TMS_31	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=C[C@@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3C=C(O[Si](C)(C)C)[C@@]21C	standard polar	2025-10-24	1376.12
Gas Chromatography	dehydrocholic acid_TMS_32	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C)C[C@@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3C=C(O[Si](C)(C)C)[C@@]21C	standard polar	2025-10-24	1729.95
Gas Chromatography	dehydrocholic acid_TMS_33	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C)C[C@@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3C=C(O[Si](C)(C)C)[C@@]21C	standard polar	2025-10-24	2026.47
Gas Chromatography	dehydrocholic acid_TMS_34	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=C[C@@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3C=C(O[Si](C)(C)C)[C@@]21C	standard polar	2025-10-24	2859.89
Gas Chromatography	dehydrocholic acid_TMS_35	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=C[C@@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3C=C(O[Si](C)(C)C)[C@@]21C	standard polar	2025-10-24	1583.64

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

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated 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
Bacteria	Firmicutes	1
Bacteria/Eubacteria	Actinobacteria	1	Human feces

Exposure Sources

Other Exposures

Source Type	Data Source	Reference
Drugs - Antimicrobial	U.S. Environmental Protection Agency	CompTox
Cosmetics	U.S. Environmental Protection Agency	CompTox
Domestics	U.S. Environmental Protection Agency	CompTox
Domestics	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0240357

DrugBank ID

DB11622

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C13154

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dehydrocholic acid

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

31459

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

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 dehydrocholic acid (MMDBc0054446)

MOL for #<Metabolite:0x00007f9af0c89d20>

3D MOL for #<Metabolite:0x00007f9af0c89d20>

3D SDF for #<Metabolite:0x00007f9af0c89d20>

3D-SDF for #<Metabolite:0x00007f9af0c89d20>

PDB for #<Metabolite:0x00007f9af0c89d20>

3D PDB for #<Metabolite:0x00007f9af0c89d20>

SMILES for #<Metabolite:0x00007f9af0c89d20>

INCHI for #<Metabolite:0x00007f9af0c89d20>

Structure for #<Metabolite:0x00007f9af0c89d20>

3D Structure for #<Metabolite:0x00007f9af0c89d20>