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

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Oleacein

	Properties	Image
MNX_ID	MNXM128843
reference	chebi:175090
formula	C₁₇H₂₀O₆
global charge	0
mol weight	320.341
InChIKey	XLPXUPOZUYGVPD-XNJYKOPJSA-N
InChI	InChI=1S/C17H20O6/c1-2-13(11-19)14(5-7-18)10-17(22)23-8-6-12-3-4-15(20)16(21)9-12/h2-4,7,9,11,14,20-21H,5-6,8,10H2,1H3/b13-2+
SMILES	C/C=C(\C=O)C(CC=O)CC(=O)OCCC1=CC(O)=C(O)C=C1

MNX internals

InChI (mnx)	InChI=1/C17H20O6/c1-2-13(11-19)14(5-7-18)10-17(22)23-8-6-12-3-4-15(20)16(21)9-12/h2-4,7,9,11,14,20-21H,5-6,8,10H2,1H3/b13-2+/t14?
SMILES (mnx)	[CH3:1]/[CH:2]=[C:13](\[CH:11]=[O:19])[CH:14]([CH2:5][CH:7]=[O:18])[CH2:10][C:17](=[O:22])[O:23][CH2:8][CH2:6][C:12]1=[CH:9][C:16]([OH:21])=[C:15]([OH:20])[CH:4]=[CH:3]1

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:175090 chebi:175090 XLPXUPOZUYGVPD-XNJYKOPJSA-N	Oleacein 2-(3,4-dihydroxyphenyl)ethyl (Z)-4-ormyl-3-(2-oxoethyl)hex-4-enoate
hmdb:HMDB0037321 XLPXUPOZUYGVPD-XNJYKOPJSA-N	Oleacein 2-(3,4-Dihydroxyphenyl)ethyl (4Z)-4-formyl-3-(2-oxoethyl)hex-4-enoic acid 2-(3,4-Dihydroxyphenyl)ethyl 4-formyl-3-formylmethyl-4-hexenoate 2-(3,4-dihydroxyphenyl)ethyl (4Z)-4-formyl-3-(2-oxoethyl)hex-4-enoate 3,4-DHPEA-eda
hmdb:HMDB37321	secondary/obsolete/fantasy identifier