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1b-Hydroxycholic acid

Properties

Image

Occurences in reactions

MNX_ID

MNXM32250

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

formula

C₂₄H₄₀O₆

charge

mass

424.28249

reference

chebi:172667

InChIKey

UYVVLXVBEQAATF-WAIVXGPNSA-N

InChI

InChI=1S/C24H40O6/c1-12(4-7-21(29)30)15-5-6-16-22-17(11-20(28)24(15,16)3)23(2)13(9-18(22)26)8-14(25)10-19(23)27/h12-20,22,25-28H,4-11H2,1-3H3,(H,29,30)/t12-,13+,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](C[C@H](O)[C@@]21C)[C@]1(C)[C@@H](C[C@H](O)C[C@H]1O)C[C@H]3O

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:172667 chebi:172667	1b-Hydroxycholic acid (4R)-4-[(1R,3S,5S,7R,8S,9S,10S,12S,13R,14S,17R)-1,3,7,12-tetrahydroxy-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:HMDB0000433	1,3,7,12-Tetrahydroxycholan-24-oic acid (4R)-4-[(1S,2S,10S,11S,14R,15R)-3,5,9,16-Tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoate (4R)-4-[(1S,2S,10S,11S,14R,15R)-3,5,9,16-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid 1,3,7,12-Tetrahydroxy-cholan-24-Oate 1,3,7,12-Tetrahydroxy-cholan-24-Oic acid 1,3,7,12-Tetrahydroxycholan-24-Oate 1,3,7,12-Tetrahydroxycholanoate 1,3,7,12-Tetrahydroxycholanoic acid 1,3,7,12-Thca 1beta-Hydroxycholate 1beta-Hydroxycholic acid CA-1beta-ol
lipidmaps:LMST04010114 lipidmapsM:LMST04010114	1beta,3alpha,7alpha,12alpha-Tetrahydroxy-5beta-cholan-24-oic Acid O6 ST 24:1
hmdb:HMDB0000307	1beta-Hydroxycholic acid (1beta,3alpha,5beta,7alpha,12alpha)-1,3,7,12-Tetrahydroxycholan-24-oic acid (4R)-4-[(1S,2S,3R,5S,7S,9R,10S,11S,14R,15R,16S)-3,5,9,16-Tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoate (4R)-4-[(1S,2S,3R,5S,7S,9R,10S,11S,14R,15R,16S)-3,5,9,16-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid 1b,3a,7a,12a-Tetrahydroxy-5b-cholan-24-oate 1b,3a,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid 1b,3a,7a,12a-Tetrahydroxy-5b-cholanoate 1b,3a,7a,12a-Tetrahydroxy-5b-cholanoic acid 1b-Hydroxycholate 1beta,3alpha,7alpha,12alpha-Tetrahydroxy-5beta-cholan-24-oic acid 1beta,3alpha,7alpha,12alpha-Tetrahydroxy-5beta-cholanoic acid
hmdb:HMDB00307 hmdb:HMDB00433	secondary/obsolete/fantasy identifier