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

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isocholate

	Properties	Image
MNX_ID	MNXM18754
reference	chebi:87735
formula	C₂₄H₃₉O₅
global charge	-1
mol weight	407.571
InChIKey	BHQCQFFYRZLCQQ-UXWVVXDJSA-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)	2
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:87735 chebi:87735 BHQCQFFYRZLCQQ-UXWVVXDJSA-M	isocholate (3beta,5beta,7alpha,12alpha)-3,7,12-trihydroxycholan-24-oate 3beta,7alpha,12alpha-trihydroxy-5beta-cholan-24-oate
hmdb:HMDB0000419 BHQCQFFYRZLCQQ-UXWVVXDJSA-N	3b,7a,12a-Trihydroxy-5b-cholanoic acid (3b,5b,7a,12a)-3,7,12-Trihydroxycholan-24-Oate (3b,5b,7a,12a)-3,7,12-Trihydroxycholan-24-Oic acid (3beta,5beta,7alpha,12alpha)-3,7,12-Trihydroxycholan-24-Oate (3beta,5beta,7alpha,12alpha)-3,7,12-Trihydroxycholan-24-Oic acid (3beta,5beta,7alpha,12alpha)-3,7,12-trihydroxycholan-24-Oate (3beta,5beta,7alpha,12alpha)-3,7,12-trihydroxycholan-24-Oic acid (4R)-4-[(1S,2S,5S,7S,9R,10R,11S,14R,15R,16S)-5,9,16-Trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoate (4R)-4-[(1S,2S,5S,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid 3-Epi-cholate 3-Epi-cholic acid 3-Epicholate 3-Epicholic acid 3b,7a,12a-Trihydroxy-5b-cholan-24-Oate 3b,7a,12a-Trihydroxy-5b-cholan-24-Oic acid 3b,7a,12a-Trihydroxy-5b-cholanate 3b,7a,12a-Trihydroxy-5b-cholanic acid 3b,7a,12a-Trihydroxy-5b-cholanoate 3b-Cholate 3b-Cholic acid 3beta,7alpha,12alpha-Trihydroxy-5beta-cholan-24-Oate 3beta,7alpha,12alpha-trihydroxy-5beta-cholan-24-Oate 3beta,7alpha,12alpha-trihydroxy-5beta-cholan-24-Oic acid 3beta-Cholate 3beta-Cholic acid 3beta-cholate 3beta-cholic acid Isocholate Isocholic acid
CHEBI:88105 chebi:88105 BHQCQFFYRZLCQQ-UXWVVXDJSA-N	3beta,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid (3beta,5beta,7alpha,12alpha)-3,7,12-trihydroxycholan-24-oic acid 3-epi-cholic acid 3-epicholic acid 3beta-cholic acid isocholic acid
SLM:000501381 slm:000501381 BHQCQFFYRZLCQQ-UXWVVXDJSA-M	Isocholate
lipidmaps:LMST04010086 lipidmapsM:LMST04010086 BHQCQFFYRZLCQQ-UXWVVXDJSA-N	Isocholic acid 3beta,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic Acid 3beta-Epicholic Acid O5 ST 24:1 beta-CA
metacyc.compound:CPD-12451 metacycM:CPD-12451 seed.compound:cpd23430 seedM:cpd23430 BHQCQFFYRZLCQQ-UXWVVXDJSA-M	isocholate isocholic acid
hmdb:HMDB00419 seedM:M_cpd23430	secondary/obsolete/fantasy identifier