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3alpha,7alpha,12beta-trihydroxy-5beta-cholanate

MNXM4350 is deprecated and here replaced by MNXM736055
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM736055 Image of MNXM736055
referencechebi:15755
formulaC24H39O5
global charge-1
mol weight407.571
InChIKeyBHQCQFFYRZLCQQ-KRHHAYMPSA-M
InChIInChI=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)/p-1/t13-,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)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
MNX internals
InChI (mnx)InChI=1/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 Image of MNXM736055
SMILES (mnx)[CH3:1][C@H:13]([CH2:4][CH2:7][C:21](=[O:28])[OH:29])[C@H:16]1[CH2:5][CH2:6][C@H:17]2[C@H:22]3[C@H:18]([CH2:12][C@@H:20]([OH:27])[C@:24]12[CH3:3])[C@@:23]1([CH3:2])[CH2:9][CH2:8][C@@H:15]([OH:25])[CH2:10][C@H:14]1[CH2:11][C@H:19]3[OH:26]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)1
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:15755
chebi:15755
BHQCQFFYRZLCQQ-KRHHAYMPSA-M 		3alpha,7alpha,12beta-trihydroxy-5beta-cholanate
3alpha,7alpha,12beta-trihydroxy-5beta-cholan-24-oate

metacyc.compound:CPD-1085
metacycM:CPD-1085
BHQCQFFYRZLCQQ-KRHHAYMPSA-M 		12-epicholate
12-epicholic acid
3alpha,7alpha,12beta-trihydroxy-5beta-cholan-24-oate
3alpha,7alpha,12beta-trihydroxy-5beta-cholanate
3alpha,7alpha,12beta-trihydroxy-5beta-cholanic acid

seed.compound:cpd02840
seedM:cpd02840
BHQCQFFYRZLCQQ-KRHHAYMPSA-M 		3alpha,7alpha,12beta-Trihydroxy-5beta-cholanate
12-epicholate
12-epicholic acid
3alpha,7alpha,12beta-Trihydroxy-5beta-cholanic acid
3alpha,7alpha,12beta-trihydroxy-5beta-cholan-24-oate
3alpha,7alpha,12beta-trihydroxy-5beta-cholanate
3alpha,7alpha,12beta-trihydroxy-5beta-cholanic acid
hmdb:HMDB0000312
BHQCQFFYRZLCQQ-KRHHAYMPSA-N 		3alpha,7alpha,12beta-Trihydroxy-5beta-cholanoic acid
(3alpha,5beta,7alpha,12beta)-3,7,12-Trihydroxycholan-24-oic acid
(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16R)-5,9,16-Trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoate
(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16R)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid
12b-Hydroxyisocholate
12b-Hydroxyisocholic acid
12beta-Hydroxyisocholic acid
3a,7a,12b-Trihydroxy-5b-cholanate
3a,7a,12b-Trihydroxy-5b-cholanic acid
3a,7a,12b-Trihydroxy-5b-cholanoate
3alpha,7alpha,12beta-Trihydroxy-5beta-cholanate
3alpha,7alpha,12beta-Trihydroxy-5beta-cholanic acid
3alpha,7alpha,12beta-trihydroxy-5beta-cholanate
3alpha,7alpha,12beta-trihydroxy-5beta-cholanic acid
Lagocholate
Lagocholic acid

CHEBI:36240
chebi:36240
BHQCQFFYRZLCQQ-KRHHAYMPSA-N 		3alpha,7alpha,12beta-trihydroxy-5beta-cholanic acid
3alpha,7alpha,12beta-Trihydroxy-5beta-cholanate
3alpha,7alpha,12beta-Trihydroxy-5beta-cholanic acid
3alpha,7alpha,12beta-trihydroxy-5beta-cholan-24-oic acid
lagocholic acid

lipidmaps:LMST04010085
lipidmapsM:LMST04010085
BHQCQFFYRZLCQQ-KRHHAYMPSA-N 		Lagocholic Acid
3alpha,7alpha,12beta-Trihydroxy-5beta-cholan-24-oic Acid
O5
ST 24:1

hmdb:HMDB00312
chebi:11900
chebi:1700
chebi:20211
chebi:20212
chebi:20224
chebi:58663
chebi:59453
seedM:M_cpd02840 		secondary/obsolete/fantasy identifier