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1beta-Hydroxycholic acid

PropertiesImage
MNX_IDMNXM32250 Image of MNXM32250
referencechebi:172667
formulaC24H40O6
global charge0
mol weight424.578
InChIKeyUYVVLXVBEQAATF-WAIVXGPNSA-N
InChIInChI=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
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)C[C@@H](O)[C@]4(C)[C@H]3C[C@H](O)[C@]12C
MNX internals
InChI (mnx)InChI=1/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 Image of MNXM32250
SMILES (mnx)[CH3:1][C@H:12]([CH2:4][CH2:7][C:21](=[O:29])[OH:30])[C@H:15]1[CH2:5][CH2:6][C@H:16]2[C@H:22]3[C@H:17]([CH2:11][C@H:20]([OH:28])[C@:24]12[CH3:3])[C@:23]1([CH3:2])[C@@H:13]([CH2:8][C@H:14]([OH:25])[CH2:10][C@H:19]1[OH:27])[CH2:9][C@H:18]3[OH:26]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:172667
chebi:172667
UYVVLXVBEQAATF-WAIVXGPNSA-N 		1beta-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
1b-Hydroxycholic acid
hmdb:HMDB0000433
UYVVLXVBEQAATF-KBXJPTNGSA-N 		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
UYVVLXVBEQAATF-WAIVXGPNSA-N 		1beta,3alpha,7alpha,12alpha-Tetrahydroxy-5beta-cholan-24-oic Acid
O6
ST 24:1
hmdb:HMDB0000307
UYVVLXVBEQAATF-WAIVXGPNSA-N 		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