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

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isochenodeoxycholate

	Properties	Image
MNX_ID	MNXM57865
reference	chebi:87730
formula	C₂₄H₃₉O₄
global charge	-1
mol weight	391.572
InChIKey	RUDATBOHQWOJDD-JGFDLHJZSA-M
InChI	InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,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]3CC[C@]12C

MNX internals

InChI (mnx)	InChI=1/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20-,22+,23+,24-/m1/s1
SMILES (mnx)	[CH3:1][C@H:14]([CH2:4][CH2:7][C:21](=[O:27])[OH:28])[C@H:17]1[CH2:5][CH2:6][C@H:18]2[C@H:22]3[C@H:19]([CH2:9][CH2:11][C@:24]12[CH3:3])[C@@:23]1([CH3:2])[CH2:10][CH2:8][C@H:16]([OH:25])[CH2:12][C@H:15]1[CH2:13][C@H:20]3[OH:26]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	6
in models (compartimentalized)	5

Similar chemical compounds in external resources
Identifier	Description
CHEBI:87730 chebi:87730 RUDATBOHQWOJDD-JGFDLHJZSA-M	isochenodeoxycholate (3beta,5beta,7alpha)-3,7-dihydroxycholan-24-oate 3beta,7alpha-dihydroxy-5beta-cholan-24-oate
hmdb:HMDB0000361 RUDATBOHQWOJDD-JGFDLHJZSA-N	3b,7a-Dihydroxy-5b-cholanoic acid (3b,5b,7a)-3,7-Dihydroxycholan-24-Oate (3b,5b,7a)-3,7-Dihydroxycholan-24-Oic acid (3beta,5beta,7alpha)-3,7-Dihydroxycholan-24-Oate (3beta,5beta,7alpha)-3,7-Dihydroxycholan-24-Oic acid (3beta,5beta,7alpha)-3,7-dihydroxycholan-24-Oate (3beta,5beta,7alpha)-3,7-dihydroxycholan-24-Oic acid (4R)-4-[(1S,2S,5S,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid 3-Epi-chenodeoxycholate 3-Epi-chenodeoxycholic acid 3-Epichenodeoxycholate 3-Epichenodeoxycholic acid 3b,7a-Dihydroxy-5b-cholan-24-Oate 3b,7a-Dihydroxy-5b-cholan-24-Oic acid 3b,7a-Dihydroxy-5b-cholanate 3b,7a-Dihydroxy-5b-cholanic acid 3b,7a-Dihydroxy-5b-cholanoate 3b-Chenodeoxycholate 3b-Chenodeoxycholic acid 3beta,7alpha-Dihydroxy-5beta-cholanate 3beta,7alpha-Dihydroxy-5beta-cholanic acid 3beta,7alpha-dihydroxy-5beta-cholanate 3beta,7alpha-dihydroxy-5beta-cholanic acid 3beta-Chenodeoxycholate 3beta-Chenodeoxycholic acid 3beta-chenodeoxycholate 3beta-chenodeoxycholic acid Isochenodeoxycholate Isochenodeoxycholic acid
CHEBI:88102 chebi:88102 RUDATBOHQWOJDD-JGFDLHJZSA-N	3beta,7alpha-dihydroxy-5beta-cholan-24-oic acid (3beta,5beta,7alpha)-3,7-Dihydroxycholan-24-oic acid (3beta,5beta,7alpha)-3,7-dihydroxycholan-24-oic acid 3-epi-chenodeoxycholic acid 3-epichenodeoxycholic acid 3beta,7alpha-Dihydroxy-5beta-cholanic acid 3beta-chenodeoxycholic acid Isochenodeoxycholic acid
SLM:000501383 slm:000501383 RUDATBOHQWOJDD-JGFDLHJZSA-M	Isochenodeoxycholate
vmhM:icdchol vmhmetabolite:icdchol RUDATBOHQWOJDD-JGFDLHJZSA-M	Isochenodeoxycholate (4R)-4-[(1S,2S,5S,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid
seed.compound:cpd17775 seedM:cpd17775 RUDATBOHQWOJDD-JGFDLHJZSA-M	Isochenodeoxycholate 3beta, 7alpha-dihydroxy-5beta-cholanic acid 3beta,7alpha-Dihydroxy-5beta-cholanic acid Isochenodeoxycholic acid isochenodeoxycholate
kegg.compound:C17660 keggC:C17660 RUDATBOHQWOJDD-JGFDLHJZSA-N	Isochenodeoxycholate 3beta,7alpha-Dihydroxy-5beta-cholanic acid Isochenodeoxycholic acid
lipidmaps:LMST04010034 lipidmapsM:LMST04010034 RUDATBOHQWOJDD-JGFDLHJZSA-N	Isochenodeoxycholic acid 3beta,7alpha-Dihydroxy-5beta-cholan-24-oic Acid O4 ST 24:1
metacyc.compound:CPD-18826 metacycM:CPD-18826 RUDATBOHQWOJDD-JGFDLHJZSA-M	isochenodeoxycholate 3beta, 7alpha-dihydroxy-5beta-cholanic acid
hmdb:HMDB00361 chebi:81255 keggC:M_C17660 seedM:M_cpd17775 vmhM:M_icdchol	secondary/obsolete/fantasy identifier