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

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baruol

	Properties	Image
MNX_ID	MNXM5632
reference	chebi:63712
formula	C₃₀H₅₀O
global charge	0
mol weight	426.729
InChIKey	XJJAVFWIAXATMT-KNUFMLCHSA-N
InChI	InChI=1S/C30H50O/c1-21(2)10-9-15-27(5)16-19-30(8)24-13-11-22-23(12-14-25(31)26(22,3)4)29(24,7)18-17-28(30,6)20-27/h10-11,23-25,31H,9,12-20H2,1-8H3/t23-,24+,25+,27-,28+,29+,30-/m1/s1
SMILES	CC(C)=CCC[C@]1(C)CC[C@]2(C)[C@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@@]2(C)C1

MNX internals

InChI (mnx)	InChI=1/C30H50O/c1-21(2)10-9-15-27(5)16-19-30(8)24-13-11-22-23(12-14-25(31)26(22,3)4)29(24,7)18-17-28(30,6)20-27/h10-11,23-25,31H,9,12-20H2,1-8H3/t23-,24+,25+,27-,28+,29+,30-/m1/s1
SMILES (mnx)	[CH3:1][C:21]([CH3:2])=[CH:10][CH2:9][CH2:15][C@:27]1([CH3:5])[CH2:16][CH2:19][C@:30]2([CH3:8])[C@H:24]3[CH2:13][CH:11]=[C:22]4[C@@H:23]([CH2:12][CH2:14][C@H:25]([OH:31])[C:26]4([CH3:3])[CH3:4])[C@:29]3([CH3:7])[CH2:18][CH2:17][C@@:28]2([CH3:6])[CH2:20]1

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
CHEBI:63712 chebi:63712 XJJAVFWIAXATMT-KNUFMLCHSA-N	baruol (2S,4aS,4bR,6aS,8R,10aR,10bS)-1,1,4b,6a,8,10a-hexamethyl-8-(4-methylpent-3-en-1-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11-hexadecahydrochrysen-2-ol D:B-friedobaccharan-5,21-dien-3-ol
kegg.compound:C20200 keggC:C20200 XJJAVFWIAXATMT-KNUFMLCHSA-N	Baruol
seed.compound:cpd21433 seedM:cpd21433 XJJAVFWIAXATMT-KNUFMLCHSA-N	Baruol D:B-friedo-baccharan-5,21-dien-3-ol baruol
metacyc.compound:CPD-10308 metacycM:CPD-10308 XJJAVFWIAXATMT-KNUFMLCHSA-N	baruol D:B-friedo-baccharan-5,21-dien-3-ol
keggC:M_C20200 seedM:M_cpd21433	secondary/obsolete/fantasy identifier