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

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p-HBAD-I

	Properties	Image
MNX_ID	MNXM165056
reference	metacycM:CPD-18617
formula	C₁₅H₂₀O₇
global charge	0
mol weight	312.318
InChIKey	QXNNDPYKYWOVHB-WHTBPNCESA-N
InChI	InChI=1S/C15H20O7/c1-8-11(16)12(17)13(19-2)15(21-8)22-10-6-4-9(5-7-10)14(18)20-3/h4-8,11-13,15-17H,1-3H3/t8-,11-,12+,13+,15-/m0/s1
SMILES	COC(=O)C1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2OC)C=C1

MNX internals

InChI (mnx)	InChI=1/C15H20O7/c1-8-11(16)12(17)13(19-2)15(21-8)22-10-6-4-9(5-7-10)14(18)20-3/h4-8,11-13,15-17H,1-3H3/t8-,11-,12+,13+,15-/m0/s1
SMILES (mnx)	[CH3:1][C@H:8]1[C@H:11]([OH:16])[C@@H:12]([OH:17])[C@@H:13]([O:19][CH3:2])[C@H:15]([O:22][C:10]2=[CH:7][CH:5]=[C:9]([C:14](=[O:18])[O:20][CH3:3])[CH:4]=[CH:6]2)[O:21]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	2
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
metacyc.compound:CPD-18617 metacycM:CPD-18617 QXNNDPYKYWOVHB-WHTBPNCESA-N	p-HBAD-I O-methyl-4-O-(2-O-methyl-alpha-L-rhamnopyranosyl)-hydroxybenzoate
seed.compound:cpd35201 seedM:cpd35201 QXNNDPYKYWOVHB-WHTBPNCESA-N	O-methyl-4-O-(2-O-methyl-alpha-L-rhamnopyranosyl)-hydroxybenzoate p-HBAD-I
seedM:M_cpd35201	secondary/obsolete/fantasy identifier