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

Feedback

ursolic acid

	Properties	Image
MNX_ID	MNXM88617
reference	chebi:9908
formula	C₃₀H₄₈O₃
global charge	0
mol weight	456.711
InChIKey	WCGUUGGRBIKTOS-GPOJBZKASA-N
InChI	InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
SMILES	C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12

MNX internals

InChI (mnx)	InChI=1/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
SMILES (mnx)	[CH3:1][C@@H:18]1[CH2:10][CH2:15][C@:30]2([C:25](=[O:32])[OH:33])[CH2:17][CH2:16][C@:28]3([CH3:6])[C:20](=[CH:8][CH2:9][C@@H:22]4[C@@:27]5([CH3:5])[CH2:13][CH2:12][C@H:23]([OH:31])[C:26]([CH3:3])([CH3:4])[C@@H:21]5[CH2:11][CH2:14][C@:29]43[CH3:7])[C@@H:24]2[C@H:19]1[CH3:2]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	4
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:9908 chebi:9908 lipidmaps:LMPR0106180007 lipidmapsM:LMPR0106180007 WCGUUGGRBIKTOS-GPOJBZKASA-N	ursolic acid (3beta)-3-hydroxyurs-12-en-28-oic acid 3beta-hydroxyurs-12-en-28-oic acid Ursolic acid malol prunol urson
kegg.compound:C08988 keggC:C08988 WCGUUGGRBIKTOS-GPOJBZKASA-N	Ursolic acid
hmdb:HMDB0002395 WCGUUGGRBIKTOS-GPOJBZKASA-N	Ursolic acid (+)-Ursolic acid (1S,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid (3b)-3-Hydroxyurs-12-en-28-Oate (3b)-3-Hydroxyurs-12-en-28-Oic acid (3beta)-3-Hydroxy-urs-12-en-28-Oate (3beta)-3-Hydroxy-urs-12-en-28-Oic acid (3beta)-3-Hydroxyurs-12-en-28-Oate (3beta)-3-Hydroxyurs-12-en-28-Oic acid (3beta)-3-hydroxyurs-12-en-28-Oate (3beta)-3-hydroxyurs-12-en-28-Oic acid 3-Epi-ursolic acid 3beta-Hydroxy-12-ursen-28-ic acid 3beta-Hydroxy-urs-12-en-28-Oate 3beta-Hydroxy-urs-12-en-28-Oic acid 3beta-Hydroxyurs-12-en-28-Oate 3beta-Hydroxyurs-12-en-28-Oic acid 3beta-hydroxyurs-12-en-28-Oic acid Bungeolic acid Malol Merotaine Prunol UA Ursolate Ursolisome Urson beta-Ursolic acid beta-ursolic acid ursolic acid
seed.compound:cpd05884 seedM:cpd05884 WCGUUGGRBIKTOS-GPOJBZKASA-M	Ursolic acid 3beta-hydroxyurs-12-en-28-oic acid beta-ursolic acid malol prunol ursolate ursolic acid urson
CHEBI:234081 chebi:234081 WCGUUGGRBIKTOS-GPOJBZKASA-M	ursolate
metacyc.compound:CPD-14496 metacycM:CPD-14496 WCGUUGGRBIKTOS-GPOJBZKASA-M	ursolate 3beta-hydroxyurs-12-en-28-oic acid beta-ursolic acid malol prunol ursolic acid urson
hmdb:HMDB02395 keggC:M_C08988 seedM:M_cpd05884	secondary/obsolete/fantasy identifier