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

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shionone

	Properties	Image
MNX_ID	MNXM5298
reference	chebi:63459
formula	C₃₀H₅₀O
global charge	0
mol weight	426.729
InChIKey	HXPXUNQUXCHJLL-LZQQOHPBSA-N
InChI	InChI=1S/C30H50O/c1-21(2)10-9-14-26(4)16-19-30(8)25-13-15-28(6)22(3)23(31)11-12-24(28)29(25,7)18-17-27(30,5)20-26/h10,22,24-25H,9,11-20H2,1-8H3/t22-,24+,25-,26+,27-,28+,29-,30+/m0/s1
SMILES	CC(C)=CCC[C@]1(C)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CCC(=O)[C@@H]4C)[C@]3(C)CC[C@@]2(C)C1

MNX internals

InChI (mnx)	InChI=1/C30H50O/c1-21(2)10-9-14-26(4)16-19-30(8)25-13-15-28(6)22(3)23(31)11-12-24(28)29(25,7)18-17-27(30,5)20-26/h10,22,24-25H,9,11-20H2,1-8H3/t22-,24+,25-,26+,27-,28+,29-,30+/m0/s1
SMILES (mnx)	[CH3:1][C:21]([CH3:2])=[CH:10][CH2:9][CH2:14][C@:26]1([CH3:4])[CH2:16][CH2:19][C@:30]2([CH3:8])[C@H:25]3[CH2:13][CH2:15][C@:28]4([CH3:6])[C@@H:22]([CH3:3])[C:23](=[O:31])[CH2:11][CH2:12][C@H:24]4[C@:29]3([CH3:7])[CH2:18][CH2:17][C@@:27]2([CH3:5])[CH2:20]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:63459 chebi:63459 HXPXUNQUXCHJLL-LZQQOHPBSA-N	shionone (1R,4aS,4bS,6aS,8R,10aR,10bS,12aS)-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-en-1-yl)hexadecahydrochrysen-2(1H)-one D:A-friedo-18,19-secolup-19-en-3-one
kegg.compound:C17966 keggC:C17966 HXPXUNQUXCHJLL-LZQQOHPBSA-N	Shionone Shionon
seed.compound:cpd17951 seedM:cpd17951 HXPXUNQUXCHJLL-LZQQOHPBSA-N	Shionon Shionone shionone
metacyc.compound:CPD-13877 metacycM:CPD-13877 HXPXUNQUXCHJLL-LZQQOHPBSA-N	shionone
keggC:M_C17966 seedM:M_cpd17951	secondary/obsolete/fantasy identifier