MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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cholate

	Properties	Image
MNX_ID	MNXM1371683
reference	chebi:29747
formula	C₂₄H₃₉O₅
global charge	-1
mol weight	407.571
InChIKey	BHQCQFFYRZLCQQ-OELDTZBJSA-M
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)/p-1/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@]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
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)	48
in models (compartimentalized)	34

Similar chemical compounds in external resources
Identifier	Description
reactome:R-ALL-192431 reactomeM:R-ALL-192431 reactome:R-ALL-193451 reactomeM:R-ALL-193451 reactome:R-ALL-193473 reactomeM:R-ALL-193473 reactome:R-ALL-444831 reactomeM:R-ALL-444831 CHEBI:29747 chebi:29747 BHQCQFFYRZLCQQ-OELDTZBJSA-M	cholate 3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oate 3alpha,7alpha,12alpha-trihydroxy-5beta-cholanate
sabiork.compound:5188 sabiorkM:5188 BHQCQFFYRZLCQQ-OELDTZBJSA-N	3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanate 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid Cholate Cholic acid
bigg.metabolite:cholate biggM:cholate BHQCQFFYRZLCQQ-OELDTZBJSA-M	Cholate c
vmhM:cholate vmhmetabolite:cholate BHQCQFFYRZLCQQ-YVVWZQNDSA-M	Cholate (4R)-4-[(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]pentanoic acid
seed.compound:cpd00526 seedM:cpd00526 BHQCQFFYRZLCQQ-OELDTZBJSA-M	Cholate 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanate 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid 3alpha,7alpha,12alpha-trihydroxy-5-beta-cholanoate 3alpha,7alpha,12alpha-trihydroxy-5-beta-cholanoic acid 3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oate Cholic acid cholate cholic acid
kegg.drug:D10699 keggD:D10699 BHQCQFFYRZLCQQ-OELDTZBJSA-N	Cholic acid (JAN/USAN) Cholbam (TN)
CHEBI:178065 chebi:178065 BHQCQFFYRZLCQQ-OELDTZBJSA-N	Cholic acid-2,2,4,4-d4 (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-2,2,4,4-tetradeuterio-3,7,12-trihydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
hmdb:HMDB0000619 BHQCQFFYRZLCQQ-OELDTZBJSA-N	Cholic acid (3a,5b,7a,12a)-3,7,12-Trihydroxycholan-24-Oate (3a,5b,7a,12a)-3,7,12-Trihydroxycholan-24-Oic acid (3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxycholan-24-Oate (3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxycholan-24-Oic acid (3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholan-24-Oate (3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholan-24-Oic acid (4R)-4-[(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]pentanoic acid 17b-[1-Methyl-3-carboxypropyl]etiocholane-3a,7a,12a-triol 3a,7a,12a-Trihydroxy-5b-cholan-24-Oate 3a,7a,12a-Trihydroxy-5b-cholan-24-Oic acid 3a,7a,12a-Trihydroxy-5b-cholanate 3a,7a,12a-Trihydroxy-5b-cholanic acid 3a,7a,12a-Trihydroxy-5b-cholanoate 3a,7a,12a-Trihydroxy-5b-cholanoic acid 3a,7a,12a-Trihydroxy-b-cholanate 3a,7a,12a-Trihydroxy-b-cholanic acid 3a,7a,12a-Trihydroxy-beta-cholanate 3a,7a,12a-Trihydroxy-beta-cholanic acid 3a,7a,12a-Trihydroxycholanate 3a,7a,12a-Trihydroxycholanic acid 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanate 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid 3alpha,7alpha,12alpha-trihydroxy-5beta-cholanate 3alpha,7alpha,12alpha-trihydroxy-5beta-cholanic acid 5b-Cholanic acid-3a,7a,12a-triol 5b-Cholate 5b-Cholic acid Acid, cholic Allocholate Cholalate Cholalic acid Cholalin Cholate Cholsaeure Colalin
lipidmaps:LMST04010001 lipidmapsM:LMST04010001 BHQCQFFYRZLCQQ-OELDTZBJSA-N	Cholic acid 3Alpha,7Alpha,12Alpha-trihydroxy-5Beta-cholan-24-oic acid CA Cholic Acid O5 ST 24:1
kegg.compound:C00695 keggC:C00695 BHQCQFFYRZLCQQ-OELDTZBJSA-N	Cholic acid 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanate 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid Cholate
SLM:000000859 slm:000000859 BHQCQFFYRZLCQQ-OELDTZBJSA-M	cholate
metacyc.compound:CHOLATE metacycM:CHOLATE BHQCQFFYRZLCQQ-OELDTZBJSA-M	cholate 3alpha,7alpha,12alpha-trihydroxy-5-beta-cholanoate 3alpha,7alpha,12alpha-trihydroxy-5-beta-cholanoic acid 3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oate cholic acid
CHEBI:16359 chebi:16359 BHQCQFFYRZLCQQ-OELDTZBJSA-N	cholic acid (3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholan-24-oic acid 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanate 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid 3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid 3alpha,7alpha,12alpha-trihydroxy-5beta-cholanic acid CHOLIC ACID Cholic acid Cholsaeure
hmdb:HMDB00619 chebi:11895 chebi:13978 chebi:1694 chebi:20216 chebi:20223 chebi:23168 chebi:23210 chebi:41494 chebi:57748 biggM:M_cholate keggC:M_C00695 keggD:M_D10699 seedM:M_cpd00526 vmhM:M_cholate	secondary/obsolete/fantasy identifier