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

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chenodeoxycholate

	Properties	Image
MNX_ID	MNXM727182
reference	chebi:36234
formula	C₂₄H₃₉O₄
global charge	-1
mol weight	391.572
InChIKey	RUDATBOHQWOJDD-BSWAIDMHSA-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)	38
in models (compartimentalized)	35

Similar chemical compounds in external resources
Identifier	Description
reactome:R-ALL-192442 reactomeM:R-ALL-192442 reactome:R-ALL-194127 reactomeM:R-ALL-194127 reactome:R-ALL-444824 reactomeM:R-ALL-444824 reactome:R-ALL-4755453 reactomeM:R-ALL-4755453 CHEBI:36234 chebi:36234 RUDATBOHQWOJDD-BSWAIDMHSA-M	chenodeoxycholate 3alpha,7alpha-dihydroxy-5beta-cholan-24-oate chenodeoxycholate anion chenodeoxycholate(1-)
bigg.metabolite:C02528 biggM:C02528 RUDATBOHQWOJDD-BSWAIDMHSA-N	Chenodeoxycholate
sabiork.compound:6249 sabiorkM:6249 RUDATBOHQWOJDD-BSWAIDMHSA-M	Chenodeoxycholate 3alpha,7alpha-Dihydroxy-5beta-cholanate 3alpha,7alpha-Dihydroxy-5beta-cholanic acid Chenodeoxycholic acid
kegg.compound:C02528 keggC:C02528 RUDATBOHQWOJDD-BSWAIDMHSA-N	Chenodeoxycholate 3alpha,7alpha-Dihydroxy-5beta-cholanic acid Chenodeoxycholic acid Chenodiol
lipidmaps:LMST04010032 lipidmapsM:LMST04010032 RUDATBOHQWOJDD-BSWAIDMHSA-N	Chenodeoxycholic Acid 3alpha,7alpha-Dihydroxy-5beta-cholan-24-oic Acid CDCA O4 ST 24:1
hmdb:HMDB0000518 RUDATBOHQWOJDD-BSWAIDMHSA-N	Chenodeoxycholic acid (+)-Chenodeoxycholate (+)-Chenodeoxycholic acid (3a,5b,7a)-3,7-Dihydroxy-cholan-24-Oate (3a,5b,7a)-3,7-Dihydroxy-cholan-24-Oic acid (4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid 3a,7a-Dihydroxy-5b,14a,17b-cholanate 3a,7a-Dihydroxy-5b,14a,17b-cholanic acid 3a,7a-Dihydroxy-5b-cholan-24-Oate 3a,7a-Dihydroxy-5b-cholan-24-Oic acid 3a,7a-Dihydroxy-5b-cholanate 3a,7a-Dihydroxy-5b-cholanic acid 3alpha,7alpha-Dihydroxy-5beta-cholanate 3alpha,7alpha-Dihydroxy-5beta-cholanic acid 3alpha,7alpha-dihydroxy-5beta-cholanate 3alpha,7alpha-dihydroxy-5beta-cholanic acid 7a-Hydroxy-desoxycholsaeure 7a-Hydroxylithocholate 7a-Hydroxylithocholic acid 7alpha-Hydroxylithocholate 7alpha-Hydroxylithocholic acid 7alpha-hydroxylithocholate 7alpha-hydroxylithocholic acid Acid, chenic Acid, chenique Acid, chenodeoxycholic Acid, gallodesoxycholic Anthropodeoxycholate Anthropodeoxycholic acid Anthropodesoxycholate Anthropodesoxycholic acid Antigen brand OF chenodeoxycholic acid CDCA Chenate Chenic acid Chenique acid Chenix Chenodeoxycholate Chenodeoxycholate, sodium Chenodesoxycholsaeure Chenodiol Chenofalk Chenophalk Estedi brand OF chenodeoxycholic acid Falk brand OF chenodeoxycholic acid Gallodesoxycholate Gallodesoxycholic acid Henohol Quenobilan Quenocol Sodium chenodeoxycholate Solvay brand OF chenodeoxycholic acid Tramedico brand OF chenodeoxycholic acid Zambon brand OF chenodeoxycholic acid
vmhM:HC00958 vmhmetabolite:HC00958 RUDATBOHQWOJDD-PPLPPVGQSA-M	Chenodiol
kegg.drug:D00163 keggD:D00163 RUDATBOHQWOJDD-BSWAIDMHSA-N	Chenodiol (USAN) Chenix (TN) Chenodeoxycholic acid (JP18/INN)
seed.compound:cpd01663 seedM:cpd01663 RUDATBOHQWOJDD-BSWAIDMHSA-M	Chenodiol 3alpha, 7alpha-dihydroxy-5beta-cholanic acid 3alpha,7alpha-Dihydroxy-5beta-cholanic acid Chenodeoxycholate Chenodeoxycholic acid chenic acid chenodeoxycholate chenodexycholic acid chenodiol
SLM:000000861 slm:000000861 RUDATBOHQWOJDD-BSWAIDMHSA-M	chenodeoxycholate
vmhM:C02528 vmhmetabolite:C02528 RUDATBOHQWOJDD-PPLPPVGQSA-M	chenodeoxycholate (4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid
metacyc.compound:CPD-15189 metacycM:CPD-15189 RUDATBOHQWOJDD-BSWAIDMHSA-M	chenodeoxycholate 3alpha, 7alpha-dihydroxy-5beta-cholanic acid CDCA chenic acid chenodeoxycholic acid chenodiol
CHEBI:16755 chebi:16755 RUDATBOHQWOJDD-BSWAIDMHSA-N	chenodeoxycholic acid 3alpha,7alpha-Dihydroxy-5beta-cholanic acid 3alpha,7alpha-dihydroxy-5beta-cholan-24-oic acid 7alpha-hydroxylithocholic acid CDCA Chenix Chenodeoxycholic acid Chenodiol anthropodeoxycholic acid anthropodesoxycholic acid chenic acid gallodesoxycholic acid
hmdb:HMDB00518 chebi:13960 chebi:23093 chebi:23094 chebi:3588 chebi:3593 chebi:57884 biggM:M_C02528 keggC:M_C02528 keggD:M_D00163 seedM:M_cpd01663 vmhM:M_C02528 vmhM:M_HC00958	secondary/obsolete/fantasy identifier