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dehydrocholate

Properties

Image

Occurences in reactions

MNX_ID

MNXM27639

	#reac
in my sandbox	0
in MNXref (generic)	3
in models (compartimentalized)	5

formula

C₂₄H₃₃O₅

charge

-1

mass

401.23335

reference

chebi:137881

InChIKey

OHXPGWPVLFPUSM-KLRNGDHRSA-M

InChI

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)/p-1/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1

SMILES

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]3CC(=O)[C@@]21C

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:137881 chebi:137881	dehydrocholate (5beta)-3,7,12-trioxocholan-24-oate 3,7,12-trioxo-5beta-cholan-24-oate
CHEBI:31459 chebi:31459	3,7,12-trioxo-5beta-cholanic acid 3,7,12-Triketo-5beta-cholanoic acid 3,7,12-triketocholanic acid 3,7,12-trioxo-5beta-cholan-24-oic acid 3,7,12-trioxocholanic acid Decholin Dehydrocholic acid
kegg.drug:D01693 keggD:D01693	Dehydrocholic acid (JP18/USP/INN) Decholin (TN) Purified dehydrocholic acid (JP18)
kegg.compound:C13154 keggC:C13154	Dehydrocholic acid 3,7,12-Triketo-5beta-cholanoic acid
seed.compound:cpd09389 seedM:cpd09389	Dehydrocholic acid 3,7,12-Triketo-5beta-cholanoic acid 3,7,12-triketocholanic acid 3,7,12-trioxo-5beta-cholan-24-oate 3,7,12-trioxo-5beta-cholanate 3,7,12-trioxo-5beta-cholanic acid 3,7,12-trioxocholanic acid Dehydrocholic_acid decholin dehydrocholate dehydrocholic acid
lipidmaps:LMST04010106 lipidmapsM:LMST04010106	Dehydrocholic acid 3,7,12-Trioxo-5beta-cholan-24-oic Acid O5 ST 24:4
metacyc.compound:CPD-13676 metacycM:CPD-13676	dehydrocholate 3,7,12-triketocholanic acid 3,7,12-trioxo-5beta-cholan-24-oate 3,7,12-trioxo-5beta-cholanate 3,7,12-trioxo-5beta-cholanic acid 3,7,12-trioxocholanic acid decholin dehydrocholic acid
keggC:M_C13154 keggD:M_D01693 seedM:M_cpd09389	secondary/obsolete/fantasy identifier