alpha-benzoyloxypaeoniflorin (CHEBI:132790)

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CHEBI:132790 - α-benzoyloxypaeoniflorin

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ChEBI ID	CHEBI:132790
ChEBI Name	α-benzoyloxypaeoniflorin
Stars
ASCII Name	alpha-benzoyloxypaeoniflorin
Definition	A monoterpene glycoside with formula C₃₀H₃₂O₁₃, originally isolated from Paeonia suffruticosa.
Last Modified	17 January 2017
Submitter	liuqingping
Downloads	Molfile

Formula	C30H32O13
Net Charge	0
Average Mass	600.573
Monoisotopic Mass	600.18429
SMILES	[H][C@]12O[C@]3(O)C[C@](C)(O1)[C@@]1(O[C@H]4O[C@H](COC(=O)c5ccccc5)[C@@H](O)[C@H](O)[C@H]4O)C[C@]3([H])[C@@]21COC(=O)c1ccc(O)cc1
InChI	InChI=1S/C30H32O13/c1-27-13-29(37)19-11-30(27,28(19,26(42-27)43-29)14-39-24(36)16-7-9-17(31)10-8-16)41-25-22(34)21(33)20(32)18(40-25)12-38-23(35)15-5-3-2-4-6-15/h2-10,18-22,25-26,31-34,37H,11-14H2,1H3/t18-,19-,20-,21+,22-,25-,26-,27+,28+,29-,30+/m1/s1
InChIKey	VIWQCBZFJFSCLC-PEROMJSHSA-N

Species of Metabolite	Component	Source	Comments
Paeonia suffruticosa (ncbitaxon:45171)	-	PubMed (11339628)

Roles Classification

Chemical Role:	radical scavenger A role played by a substance that can react readily with, and thereby eliminate, radicals.
Biological Role:	plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.

ChEBI Ontology

Outgoing Relation(s)
	α-benzoyloxypaeoniflorin (CHEBI:132790) has role plant metabolite (CHEBI:76924)
	α-benzoyloxypaeoniflorin (CHEBI:132790) has role radical scavenger (CHEBI:48578)
	α-benzoyloxypaeoniflorin (CHEBI:132790) is a O-acyl carbohydrate (CHEBI:52782)
	α-benzoyloxypaeoniflorin (CHEBI:132790) is a 4-hydroxybenzoate ester (CHEBI:79323)
	α-benzoyloxypaeoniflorin (CHEBI:132790) is a bridged compound (CHEBI:35990)
	α-benzoyloxypaeoniflorin (CHEBI:132790) is a cyclic acetal (CHEBI:59770)
	α-benzoyloxypaeoniflorin (CHEBI:132790) is a lactol (CHEBI:38131)
	α-benzoyloxypaeoniflorin (CHEBI:132790) is a monoterpene glycoside (CHEBI:72293)
	α-benzoyloxypaeoniflorin (CHEBI:132790) is a α-D-glucoside (CHEBI:22390)

IUPAC Name
[(1aR,2S,3aR,5R,5aR,5bS)-1a-[(6-O-benzoyl-α-D-glucopyranosyl)oxy]-5-hydroxy-2-methyltetrahydro-1H-2,5-methano-3,4-dioxacyclobuta[cd]pentalen-5b(3aH)-yl]methyl 4-hydroxybenzoate

Synonyms	Source
benzoyloxypaeoniflorin	ChEBI
α-6'-benzoyloxypaeoniflorin	ChEBI
α-oxypaeoniflorin 6'-benzoate	ChEBI

Citations