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

Feedback

marneral

	Properties	Image
MNX_ID	MNXM5216
reference	chebi:63465
formula	C₃₀H₅₀O
global charge	0
mol weight	426.729
InChIKey	VNBRFEUEYRHQBM-OPEBEUCHSA-N
InChI	InChI=1S/C30H50O/c1-23(2)13-9-14-25(5)15-10-16-26(6)17-11-21-30(8)27(7)19-20-28(24(3)4)29(30)18-12-22-31/h13,15,17,22,27,29H,9-12,14,16,18-21H2,1-8H3/b25-15+,26-17+/t27-,29-,30-/m1/s1
SMILES	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)[C@H](C)CCC(=C(C)C)[C@H]1CCC=O

MNX internals

InChI (mnx)	InChI=1/C30H50O/c1-23(2)13-9-14-25(5)15-10-16-26(6)17-11-21-30(8)27(7)19-20-28(24(3)4)29(30)18-12-22-31/h13,15,17,22,27,29H,9-12,14,16,18-21H2,1-8H3/b25-15+,26-17+/t27-,29-,30-/m1/s1
SMILES (mnx)	[CH3:1][C:23]([CH3:2])=[CH:13][CH2:9][CH2:14]/[C:25]([CH3:5])=[CH:15]/[CH2:10][CH2:16]/[C:26]([CH3:6])=[CH:17]/[CH2:11][CH2:21][C@:30]1([CH3:8])[C@H:27]([CH3:7])[CH2:19][CH2:20][C:28](=[C:24]([CH3:3])[CH3:4])[C@H:29]1[CH2:18][CH2:12][CH:22]=[O:31]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	3
in models (compartimentalized)	1

Similar chemical compounds in external resources
Identifier	Description
CHEBI:63465 chebi:63465 VNBRFEUEYRHQBM-OPEBEUCHSA-N	marneral (+)-marneral 3-{(1S,2R,3R)-2,3-dimethyl-6-(propan-2-ylidene)-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclohexyl}propanal
kegg.compound:C20192 keggC:C20192 VNBRFEUEYRHQBM-OPEBEUCHSA-N	Marneral
seed.compound:cpd21425 seedM:cpd21425 VNBRFEUEYRHQBM-OPEBEUCHSA-N	Marneral Cyclohexanepropanal, 2,3-dimethyl-6-(1-methylethylidene)-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrien-1-yl]-, (1S,2R,3R)- marneral
metacyc.compound:CPD-10285 metacycM:CPD-10285 VNBRFEUEYRHQBM-OPEBEUCHSA-N	marneral
keggC:M_C20192 seedM:M_cpd21425	secondary/obsolete/fantasy identifier