MiMeDB: Showing metabocard for 3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid (MMDBc0048061)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-04-29 21:49:48 UTC

Update Date

2025-01-16 23:02:35 UTC

Metabolite ID

MMDBc0048061

Metabolite Identification

Common Name

3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid

Description

7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oic acid, also known as 3-Oxocholic acid or 3-Dehydrocholic acid. 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oic acid is a bile acid. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oic acid is considered to be practically insoluble (in water) and acidic.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Molecular Formula

C₂₄H₃₈O₅

Average Mass

406.563

Monoisotopic Mass

406.271924324

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C24H38O5/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/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1

InChI Key

OEKUSRBIIZNLHZ-DJDNIQJZSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Not Available

Predicted Properties

Not Available

Spectra

Not Available

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 (eluted)	2025-10-24	180.5
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	70.4
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	512.7
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	589.3
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	555.4
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	193.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	2751.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-24	101.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	328.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	533.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	243.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	170.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	197.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	92.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	256.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	386.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	434.5
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	1517.3
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	1013.0

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid_TMS_1	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CCC(=O)C[C@H]1C[C@H]3O[Si](C)(C)C	standard non polar	2025-10-24	1752.48
Gas Chromatography	3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid_TMS_2	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CCC(=O)C[C@H]1C[C@H]3O	standard non polar	2025-10-24	1186.01
Gas Chromatography	3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid_TMS_3	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CCC(=O)C[C@H]1C[C@H]3O	standard non polar	2025-10-24	1545.46
Gas Chromatography	3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid_TMS_4	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C[C@H]1C[C@H]3O	standard non polar	2025-10-24	2660.61
Gas Chromatography	3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid_TMS_5	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CCC(O[Si](C)(C)C)=C[C@H]1C[C@H]3O	standard non polar	2025-10-24	1119.16
Gas Chromatography	3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid_TMS_6	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CCC(=O)C[C@H]1C[C@H]3O[Si](C)(C)C	standard non polar	2025-10-24	1479.4
Gas Chromatography	3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid_TMS_7	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CCC(=O)C[C@H]1C[C@H]3O[Si](C)(C)C	standard non polar	2025-10-24	1409.82
Gas Chromatography	3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid_TMS_8	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CCC(O[Si](C)(C)C)=C[C@H]1C[C@H]3O[Si](C)(C)C	standard non polar	2025-10-24	3245.79
Gas Chromatography	3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid_TMS_9	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	standard non polar	2025-10-24	2274.76
Gas Chromatography	3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid_TMS_10	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CCC(=O)C[C@H]1C[C@H]3O	standard non polar	2025-10-24	1584.64
Gas Chromatography	3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid_TMS_11	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CCC(O[Si](C)(C)C)=C[C@H]1C[C@H]3O	standard non polar	2025-10-24	2442.0
Gas Chromatography	3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid_TMS_12	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C[C@H]1C[C@H]3O	standard non polar	2025-10-24	2479.49
Gas Chromatography	3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid_TMS_13	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CCC(O[Si](C)(C)C)=C[C@H]1C[C@H]3O	standard non polar	2025-10-24	2390.02
Gas Chromatography	3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid_TMS_14	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C[C@H]1C[C@H]3O	standard non polar	2025-10-24	1725.1
Gas Chromatography	3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid_TMS_15	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CCC(=O)C[C@H]1C[C@H]3O[Si](C)(C)C	standard non polar	2025-10-24	1969.17
Gas Chromatography	3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid_TMS_16	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CCC(O[Si](C)(C)C)=C[C@H]1C[C@H]3O[Si](C)(C)C	standard non polar	2025-10-24	855.274
Gas Chromatography	3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid_TMS_17	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	standard non polar	2025-10-24	1961.11
Gas Chromatography	3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid_TMS_18	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CCC(O[Si](C)(C)C)=C[C@H]1C[C@H]3O[Si](C)(C)C	standard non polar	2025-10-24	1997.18
Gas Chromatography	3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid_TMS_19	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	standard non polar	2025-10-24	1967.98
Gas Chromatography	3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid_TMS_20	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CCC(O[Si](C)(C)C)=C[C@H]1C[C@H]3O	standard non polar	2025-10-24	2321.89
Gas Chromatography	3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid_TMS_21	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C[C@H]1C[C@H]3O	standard non polar	2025-10-24	2005.96
Gas Chromatography	3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid_TMS_22	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CCC(O[Si](C)(C)C)=C[C@H]1C[C@H]3O[Si](C)(C)C	standard non polar	2025-10-24	1892.41
Gas Chromatography	3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid_TMS_23	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	standard non polar	2025-10-24	2544.62
Gas Chromatography	3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid_TMS_1	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CCC(=O)C[C@H]1C[C@H]3O[Si](C)(C)C	standard polar	2025-10-24	1701.27
Gas Chromatography	3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid_TMS_2	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CCC(=O)C[C@H]1C[C@H]3O	standard polar	2025-10-24	2382.24
Gas Chromatography	3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid_TMS_3	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CCC(=O)C[C@H]1C[C@H]3O	standard polar	2025-10-24	2302.58
Gas Chromatography	3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid_TMS_4	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C[C@H]1C[C@H]3O	standard polar	2025-10-24	1786.06
Gas Chromatography	3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid_TMS_5	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CCC(O[Si](C)(C)C)=C[C@H]1C[C@H]3O	standard polar	2025-10-24	2041.18
Gas Chromatography	3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid_TMS_6	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CCC(=O)C[C@H]1C[C@H]3O[Si](C)(C)C	standard polar	2025-10-24	2590.37
Gas Chromatography	3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid_TMS_7	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CCC(=O)C[C@H]1C[C@H]3O[Si](C)(C)C	standard polar	2025-10-24	1364.88
Gas Chromatography	3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid_TMS_8	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CCC(O[Si](C)(C)C)=C[C@H]1C[C@H]3O[Si](C)(C)C	standard polar	2025-10-24	1568.56
Gas Chromatography	3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid_TMS_9	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	standard polar	2025-10-24	1933.25
Gas Chromatography	3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid_TMS_10	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CCC(=O)C[C@H]1C[C@H]3O	standard polar	2025-10-24	2548.13
Gas Chromatography	3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid_TMS_11	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CCC(O[Si](C)(C)C)=C[C@H]1C[C@H]3O	standard polar	2025-10-24	1374.93
Gas Chromatography	3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid_TMS_12	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C[C@H]1C[C@H]3O	standard polar	2025-10-24	1904.74
Gas Chromatography	3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid_TMS_13	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CCC(O[Si](C)(C)C)=C[C@H]1C[C@H]3O	standard polar	2025-10-24	2040.03
Gas Chromatography	3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid_TMS_14	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C[C@H]1C[C@H]3O	standard polar	2025-10-24	2955.58
Gas Chromatography	3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid_TMS_15	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CCC(=O)C[C@H]1C[C@H]3O[Si](C)(C)C	standard polar	2025-10-24	1995.92
Gas Chromatography	3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid_TMS_16	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CCC(O[Si](C)(C)C)=C[C@H]1C[C@H]3O[Si](C)(C)C	standard polar	2025-10-24	1030.25
Gas Chromatography	3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid_TMS_17	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	standard polar	2025-10-24	2639.31
Gas Chromatography	3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid_TMS_18	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CCC(O[Si](C)(C)C)=C[C@H]1C[C@H]3O[Si](C)(C)C	standard polar	2025-10-24	2253.36
Gas Chromatography	3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid_TMS_19	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	standard polar	2025-10-24	2339.58
Gas Chromatography	3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid_TMS_20	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CCC(O[Si](C)(C)C)=C[C@H]1C[C@H]3O	standard polar	2025-10-24	1346.12
Gas Chromatography	3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid_TMS_21	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C[C@H]1C[C@H]3O	standard polar	2025-10-24	1360.61
Gas Chromatography	3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid_TMS_22	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CCC(O[Si](C)(C)C)=C[C@H]1C[C@H]3O[Si](C)(C)C	standard polar	2025-10-24	461.501
Gas Chromatography	3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid_TMS_23	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	standard polar	2025-10-24	2120.06

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Feces
Gall Bladder
Intestine
Kidney
Liver

Tissue Locations

Gall Bladder
Intestine
Kidney
Liver

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192108	Solute carrier organic anion transporter family member 1B3	Transporter	Q9NPD5	Homo sapiens
MMDBp0192115	Solute carrier organic anion transporter family member 1B1	Transporter	Q9Y6L6	Homo sapiens
MMDBp0193395	Canalicular multispecific organic anion transporter 2	Transporter	O15438	Homo sapiens
MMDBp0193400	Bile salt export pump	Transporter	O95342	Homo sapiens
MMDBp0193547	Ileal sodium/bile acid cotransporter	Transporter	Q12908	Homo sapiens
MMDBp0193577	Sodium/bile acid cotransporter	Transporter	Q14973	Homo sapiens
MMDBp0193639	Solute carrier organic anion transporter family member 1A2	Transporter	P46721	Homo sapiens
MMDBp0193865	Solute carrier organic anion transporter family member 4A1	Transporter	Q96BD0	Homo sapiens
MMDBp0195864	Gastrotropin	Unknown	P51161	Homo sapiens

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/Eubacteria	Firmicutes	11	Human feces; Human	Metabolic reconstruction
Bacteria/Eubacteria	Actinobacteria	12	Human feces; Human	Metabolic reconstruction
Bacteria/Eubacteria	Bacteroidetes	2	Human feces	Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified				HMDB
Human Gall bladder	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597
Human Intestine	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597
Human Kidney	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597
Human Liver	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597
Human Feces	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	27543620
Human Feces	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	25037050

External Links

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]

Showing metabocard for 3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid (MMDBc0048061)

MOL for #<Metabolite:0x00007f9af39c0398>

3D MOL for #<Metabolite:0x00007f9af39c0398>

3D SDF for #<Metabolite:0x00007f9af39c0398>

3D-SDF for #<Metabolite:0x00007f9af39c0398>

PDB for #<Metabolite:0x00007f9af39c0398>

3D PDB for #<Metabolite:0x00007f9af39c0398>

SMILES for #<Metabolite:0x00007f9af39c0398>

INCHI for #<Metabolite:0x00007f9af39c0398>

Structure for #<Metabolite:0x00007f9af39c0398>

3D Structure for #<Metabolite:0x00007f9af39c0398>