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

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Dulciol E

	Properties	Image
MNX_ID	MNXM115605
reference	chebi:173262
formula	C₁₈H₁₆O₅
global charge	0
mol weight	312.321
InChIKey	WJPITGSTUAHZBK-UHFFFAOYSA-N
InChI	InChI=1S/C18H16O5/c1-8-18(2,3)10-7-12(20)17-13(16(10)22-8)14(21)9-5-4-6-11(19)15(9)23-17/h4-8,19-20H,1-3H3
SMILES	CC1OC2=C(C=C(O)C3=C2C(=O)C2=C(O3)C(O)=CC=C2)C1(C)C

MNX internals

InChI (mnx)	InChI=1/C18H16O5/c1-8-18(2,3)10-7-12(20)17-13(16(10)22-8)14(21)9-5-4-6-11(19)15(9)23-17/h4-8,19-20H,1-3H3/t8?
SMILES (mnx)	[CH3:1][CH:8]1[C:18]([CH3:2])([CH3:3])[C:10]2=[CH:7][C:12]([OH:20])=[C:17]3[C:13](=[C:16]2[O:22]1)[C:14](=[O:21])[C:9]1=[C:15]([C:11]([OH:19])=[CH:6][CH:4]=[CH:5]1)[O:23]3

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:173262 chebi:173262 WJPITGSTUAHZBK-UHFFFAOYSA-N	Dulciol E 5,7-dihydroxy-2,3,3-trimethyl-2H-uro[2,3-a]xanthen-11-one
hmdb:HMDB0031385 WJPITGSTUAHZBK-UHFFFAOYSA-N	(+/-)-Dulciol E 5,7-dihydroxy-2,3,3-trimethyl-2H,3H,11H-furo[2,3-a]xanthen-11-one 5,7-dihydroxy-2,3,3-trimethyl-2H-furo[2,3-a]xanthen-11-one
hmdb:HMDB31385	secondary/obsolete/fantasy identifier