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(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate

Properties

Image

Occurences in reactions

MNX_ID

MNXM730275

	#reac
in my sandbox	0
in MNXref (generic)	18
in models (compartimentalized)	27

formula

C₂₇H₄₅O₅

charge

-1

mass

449.32725

reference

chebi:58734

InChIKey

CNWPIIOQKZNXBB-WBYPBBSPSA-M

InChI

InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/p-1/t15-,16-,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1

SMILES

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

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:58734 chebi:58734	(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate (3alpha,5beta,7alpha,12alpha,25R)-3,7,12-trihydroxycholestan-26-oate
SLM:000000429 slm:000000429	(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate
metacyc.compound:CPD-1836 metacycM:CPD-1836	(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate (25R)-3alpha,7alpha,12alpha-trihydroxy5-beta-cholestan-26-oate 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-ate 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoate 3alpha,7alpha,12alpha-trihydroxy5-beta-cholestan-26-oate trihydroxycoprostanic acid trihydroxycoprostanoate
lipidmaps:LMST04030151 lipidmapsM:LMST04030151	(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid (3alpha,5beta,7alpha,12alpha,25R)-3,7,12-trihydroxycholestan-26-oic acid O5 ST 27:1
CHEBI:48043 chebi:48043	(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid (3alpha,5beta,7alpha,12alpha,25R)-3,7,12-trihydroxycholestan-26-oic acid
lipidmaps:LMST04030001 lipidmapsM:LMST04030001	3Alpha,7Alpha,12Alpha-trihydroxy-5Beta-cholestan-26-oic acid 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoate 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoic acid O5 ST 27:1
seed.compound:cpd02878 seedM:cpd02878	3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanate (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate (25R)-3alpha,7alpha,12alpha-trihydroxy5-beta-cholestan-26-oate 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oate 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoate 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-ate 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoate 3alpha,7alpha,12alpha-trihydroxy5-beta-cholestan-26-oate trihydroxycoprostanic acid trihydroxycoprostanoate
bigg.metabolite:thcholstoic biggM:thcholstoic	3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoate
sabiork.compound:7517 sabiorkM:7517 kegg.compound:C04722 keggC:C04722	3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoate 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oate 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanate
CHEBI:85674 chebi:85674	3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate(1-) 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoate 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoate(1-)
reactome:R-ALL-192013 reactomeM:R-ALL-192013 reactome:R-ALL-192161 reactomeM:R-ALL-192161 CHEBI:18402 chebi:18402	3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid (3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholestan-26-oic acid 3,7,12-trihydroxycholestan-26-oic acid coprocholic acid
hmdb:HMDB0000601	Coprocholic acid (3a,5b,7a,12a)-3,7,12-Trihydroxycholestan-26-Oate (3a,5b,7a,12a)-3,7,12-Trihydroxycholestan-26-Oic acid (3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxycholestan-26-Oate (3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxycholestan-26-Oic acid (3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholestan-26-Oate (3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholestan-26-Oic acid (6R)-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]heptanoic acid 3 alpha,7 alpha,12 alpha-Trihydroxy-5-beta-cholestan-26-Oic acid 3,7,12-Trihydroxycholestan-26-Oate 3,7,12-Trihydroxycholestan-26-Oic acid 3,7,12-Trihydroxycholestan-26-Oic acid, (25R)-isomer 3,7,12-Trihydroxycholestan-26-Oic acid, (25S)-isomer 3a,7a,12a-Trihydroxy-(6ci,7ci,8ci)5b-cholestan-26-Oate 3a,7a,12a-Trihydroxy-(6ci,7ci,8ci)5b-cholestan-26-Oic acid 3a,7a,12a-Trihydroxy-5b-cholestan-26-Oate 3a,7a,12a-Trihydroxy-5b-cholestan-26-Oic acid 3a,7a,12a-Trihydroxy-5b-cholestanoate 3a,7a,12a-Trihydroxy-5b-cholestanoic acid 3a,7a,12a-Trihydroxycoprostanate 3a,7a,12a-Trihydroxycoprostanic acid 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-Oic acid 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoate 3alpha,7alpha,12alpha-Trihydroxycoprostanic acid 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-Oic acid 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoate 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoic acid 3alpha,7alpha,12alpha-trihydroxycoprostanic acid 5b-Cholestane-3a,7a,12a-triol-26-Oate 5b-Cholestane-3a,7a,12a-triol-26-Oic acid 5beta-Cholestane-3alpha,7alpha,12alpha-triol-26-Oic acid 5beta-cholestane-3alpha,7alpha,12alpha-triol-26-Oic acid Coprocholate Trihydroxycoprostanic acid Trihydroxycoprostanoic acid
hmdb:HMDB0003873 hmdb:HMDB00601 hmdb:HMDB03873 chebi:11897 chebi:11898 chebi:1698 chebi:20219 chebi:20220 biggM:M_thcholstoic keggC:M_C04722 seedM:M_cpd02878	secondary/obsolete/fantasy identifier