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

Feedback

Bile salt

	Properties	Image
MNX_ID	MNXM44289
reference	keggC:C01558
formula	C₂₄H₄₀O₅
global charge	0
mol weight	408.579
InChIKey	BHQCQFFYRZLCQQ-UMZBRFQRSA-N
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)/t13?,14-,15+,16?,17?,18?,19+,20-,22?,23?,24?/m0/s1
SMILES	CC(CCC(=O)O)C1CCC2C3C(C[C@H](O)C12C)C1(C)CC[C@@H](O)C[C@H]1C[C@H]3O

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?/m0/s1
SMILES (mnx)	[CH3:1][CH:13]([CH2:4][CH2:7][C:21](=[O:28])[OH:29])[CH:16]1[CH2:5][CH2:6][CH:17]2[CH:22]3[CH: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)	2

Similar chemical compounds in external resources
Identifier	Description
kegg.compound:C01558 keggC:C01558 BHQCQFFYRZLCQQ-UMZBRFQRSA-N	Bile salt Bile acid
bigg.metabolite:bilea biggM:bilea	Bile acid
seed.compound:cpd01098 seedM:cpd01098 BHQCQFFYRZLCQQ-UMZBRFQRSA-M	Bile acid Bile salt bilea
CHEBI:36235 chebi:36235	bile acid anion bile acid anions
CHEBI:3098 chebi:3098	bile acid 5beta-bile acid 5beta-bile acids Bile acid Bile salt Gallensaeure Gallensaeuren bile acids
CHEBI:22868 chebi:22868	bile salt Bile acid bile salts
biggM:M_bilea keggC:M_C01558 seedM:M_cpd01098	secondary/obsolete/fantasy identifier