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

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obolactone

	Properties	Image
MNX_ID	MNXM107344
reference	chebi:66803
formula	C₁₉H₁₈O₄
global charge	0
mol weight	310.349
InChIKey	NZGGCMIUTMKVIG-WADNSWHXSA-N
InChI	InChI=1S/C19H18O4/c20-15-11-17(10-9-14-5-2-1-3-6-14)22-18(12-15)13-16-7-4-8-19(21)23-16/h1-6,8-11,16,18H,7,12-13H2/b10-9+/t16-,18+/m1/s1
SMILES	O=C1C=C(/C=C/C2=CC=CC=C2)O[C@H](C[C@H]2CC=CC(=O)O2)C1

MNX internals

InChI (mnx)	InChI=1/C19H18O4/c20-15-11-17(10-9-14-5-2-1-3-6-14)22-18(12-15)13-16-7-4-8-19(21)23-16/h1-6,8-11,16,18H,7,12-13H2/b10-9+/t16-,18+/m1/s1
SMILES (mnx)	[CH:1]1=[CH:2][CH:5]=[C:14](/[CH:9]=[CH:10]/[C:17]2=[CH:11][C:15](=[O:20])[CH2:12][C@@H:18]([CH2:13][C@H:16]3[CH2:7][CH:4]=[CH:8][C:19](=[O:21])[O:23]3)[O:22]2)[CH:6]=[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:66803 chebi:66803 NZGGCMIUTMKVIG-WADNSWHXSA-N	obolactone (2R)-2-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-6-[(E)-2-phenylethenyl]-2,3-dihydropyran-4-one (6R)-6-({(2R)-4-oxo-6-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyran-2-yl}methyl)-5,6-dihydro-2H-pyran-2-one