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3b,7b,12a-Trihydroxy-5b-cholanoic acid

Properties

Image

Occurences in reactions

MNX_ID

MNXM527551

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

formula

C₂₄H₄₀O₅

charge

mass

408.28757

reference

chebi:175281

InChIKey

BHQCQFFYRZLCQQ-NSYKHXCCSA-N

InChI

InChI=1S/C24H40O5/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/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1

SMILES

C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:175281 chebi:175281	3b,7b,12a-Trihydroxy-5b-cholanoic acid (4R)-4-[(3S,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
hmdb:HMDB0000395	3b,7b,12a-Trihydroxy-5b-cholanoic acid (4R)-4-[(1S,2S,5S,7S,9S,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid 3b,7b,12a-Trihydroxy-5b-cholan-24-Oate 3b,7b,12a-Trihydroxy-5b-cholan-24-Oic acid 3b,7b,12a-Trihydroxy-5b-cholanate 3b,7b,12a-Trihydroxy-5b-cholanic acid 3b,7b,12a-Trihydroxy-5b-cholanoate Isoursodeoxycholate
lipidmaps:LMST04010090 lipidmapsM:LMST04010090	Isoursodeoxycholic acid 3beta,7beta,12alpha-Trihydroxy-5beta-cholan-24-oic Acid O5 ST 24:1
hmdb:HMDB00395	secondary/obsolete/fantasy identifier