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

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Hymeglusin

	Properties	Image
MNX_ID	MNXM1132291
reference	chebi:191049
formula	C₁₈H₂₈O₅
global charge	0
mol weight	324.417
InChIKey	ODCZJZWSXPVLAW-KXCGKLMDSA-N
InChI	InChI=1S/C18H28O5/c1-12(8-13(2)9-14(3)10-17(20)21)6-4-5-7-16-15(11-19)18(22)23-16/h9-10,12,15-16,19H,4-8,11H2,1-3H3,(H,20,21)/b13-9+,14-10+/t12-,15-,16-/m1/s1
SMILES	CC(=C\C(=O)O)/C=C(\C)C[C@H](C)CCCC[C@H]1OC(=O)[C@@H]1CO

MNX internals

InChI (mnx)	InChI=1/C18H28O5/c1-12(8-13(2)9-14(3)10-17(20)21)6-4-5-7-16-15(11-19)18(22)23-16/h9-10,12,15-16,19H,4-8,11H2,1-3H3,(H,20,21)/b13-9+,14-10+/t12-,15-,16-/m1/s1
SMILES (mnx)	[CH3:1][C@H:12]([CH2:6][CH2:4][CH2:5][CH2:7][C@@H:16]1[C@@H:15]([CH2:11][OH:19])[C:18](=[O:22])[O:23]1)[CH2:8]/[C:13]([CH3:2])=[CH:9]/[C:14]([CH3:3])=[CH:10]/[C:17](=[O:20])[OH:21]

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
CHEBI:191049 chebi:191049 ODCZJZWSXPVLAW-KXCGKLMDSA-N	Hymeglusin (2E,4E,7R)-11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoic acid
metacyc.compound:CPD-22975 metacycM:CPD-22975 ODCZJZWSXPVLAW-KXCGKLMDSA-M	hymeglusin (2E,4E,7R)-11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoate