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

Feedback

lupeol

	Properties	Image
MNX_ID	MNXM4039
reference	chebi:6570
formula	C₃₀H₅₀O
global charge	0
mol weight	426.729
InChIKey	MQYXUWHLBZFQQO-QGTGJCAVSA-N
InChI	InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1
SMILES	C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](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/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1
SMILES (mnx)	[CH2:1]=[C:19]([CH3:2])[C@@H:20]1[CH2:11][CH2:14][C@:27]2([CH3:5])[CH2:17][CH2:18][C@:29]3([CH3:7])[C@H:21]([CH2:9][CH2:10][C@@H:23]4[C@@:28]5([CH3:6])[CH2:15][CH2:13][C@H:24]([OH:31])[C:26]([CH3:3])([CH3:4])[C@@H:22]5[CH2:12][CH2:16][C@:30]43[CH3:8])[C@@H:25]12

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	5
in models (compartimentalized)	1

Similar chemical compounds in external resources
Identifier	Description
CHEBI:6570 chebi:6570 MQYXUWHLBZFQQO-QGTGJCAVSA-N	lupeol (3beta)-lup-20(29)-en-3-ol beta-viscol fagarasterol monogynol B
kegg.compound:C08628 keggC:C08628 lipidmaps:LMPR0106130001 lipidmapsM:LMPR0106130001 MQYXUWHLBZFQQO-QGTGJCAVSA-N	Lupeol
seed.compound:cpd05535 seedM:cpd05535 MQYXUWHLBZFQQO-QGTGJCAVSA-N	Lupeol clerodol farganasterol lupenol lupeol monogynol B
metacyc.compound:CPD-90 metacycM:CPD-90 MQYXUWHLBZFQQO-QGTGJCAVSA-N	lupeol clerodol farganasterol lupenol monogynol B
chebi:132397 keggC:M_C08628 seedM:M_cpd05535	secondary/obsolete/fantasy identifier