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

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taraxerol

	Properties	Image
MNX_ID	MNXM733670
reference	chebi:9402
formula	C₃₀H₅₀O
global charge	0
mol weight	426.729
InChIKey	GGGUGZHBAOMSFJ-GADYQYKKSA-N
InChI	InChI=1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22+,23+,24-,27-,28-,29-,30+/m0/s1
SMILES	CC1(C)CC[C@]2(C)CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2C1

MNX internals

InChI (mnx)	InChI=1/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22+,23+,24-,27-,28-,29-,30+/m0/s1
SMILES (mnx)	[CH3:1][C:25]1([CH3:2])[CH2:17][CH2:18][C@:27]2([CH3:5])[CH2:13][CH:9]=[C:21]3[C@:29]4([CH3:7])[CH2:14][CH2:10][C@H:20]5[C:26]([CH3:3])([CH3:4])[C@@H:24]([OH:31])[CH2:12][CH2:16][C@:28]5([CH3:6])[C@H:22]4[CH2:11][CH2:15][C@@:30]3([CH3:8])[C@@H:23]2[CH2:19]1

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
CHEBI:9402 chebi:9402 GGGUGZHBAOMSFJ-GADYQYKKSA-N	taraxerol (3S,4aR,6aR,8aR,12aR,12bS,14aR,14bR)-4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-ol (3beta)-D-friedoolean-14-en-3-ol D-friedoolean-14-en-3beta-ol alnulin skimmiol tiliadin
kegg.compound:C08637 keggC:C08637 GGGUGZHBAOMSFJ-GADYQYKKSA-N	Taraxerol
seed.compound:cpd05544 seedM:cpd05544 GGGUGZHBAOMSFJ-GADYQYKKSA-N	Taraxerol D-friedoolean-14-en-3beta-ol taraxerol
metacyc.compound:CPD-10667 metacycM:CPD-10667 GGGUGZHBAOMSFJ-GADYQYKKSA-N	taraxerol D-friedoolean-14-en-3beta-ol
keggC:M_C08637 seedM:M_cpd05544	secondary/obsolete/fantasy identifier