montbretin A (CHEBI:144419)

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CHEBI:144419 - montbretin A

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ChEBI ID	CHEBI:144419
ChEBI Name	montbretin A
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Definition	A glycosyloxyflavone that is myricetin in which the hydroxy groups at the 3 and 4' positions have been glycosylated by an alpha-L-rhamnopyranosyl-(1→2)-6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-β-D-glucopyranosyl-(1→2)-α-L-rhamnopyranosyl group and a 4-O-(α-L-rhamnopyranosyl)-β-D-xylopyranose group, respectively.
Last Modified	28 October 2019
Submitter	Kristian Axelsen
Downloads	Molfile

Formula	C53H64O32
Net Charge	0
Average Mass	1213.063
Monoisotopic Mass	1212.33807
SMILES	C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](Oc4c(-c5cc(O)c(O[C@@H]6OC[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)c(O)c5)oc5cc(O)cc(O)c5c4=O)O[C@@H](C)[C@H](O)[C@H]3O)O[C@H](COC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI	InChI=1S/C53H64O32/c1-15-31(61)37(67)42(72)50(76-15)80-28-14-75-49(41(71)35(28)65)82-45-24(58)9-19(10-25(45)59)44-46(36(66)30-23(57)11-20(54)12-26(30)79-44)83-52-47(39(69)33(63)17(3)78-52)85-53-48(84-51-43(73)38(68)32(62)16(2)77-51)40(70)34(64)27(81-53)13-74-29(60)7-5-18-4-6-21(55)22(56)8-18/h4-12,15-17,27-28,31-35,37-43,47-59,61-65,67-73H,13-14H2,1-3H3/b7-5+/t15-,16-,17-,27+,28+,31-,32-,33-,34+,35-,37+,38+,39+,40-,41+,42+,43+,47+,48+,49-,50-,51-,52-,53-/m0/s1
InChIKey	XUUWVCYHHXPIAQ-KIHGJWCTSA-N

ChEBI Ontology

Outgoing Relation(s)
	montbretin A (CHEBI:144419) has functional parent myricetin 3-O-[(6-O-caffeoyl-β-D-glucosyl)-(1→2)-α-L-rhamnoside](1−) (CHEBI:144428)
	montbretin A (CHEBI:144419) is a glycosyloxyflavone (CHEBI:50018)
	montbretin A (CHEBI:144419) is conjugate acid of montbretin A(1−) (CHEBI:144431)
Incoming Relation(s)
	montbretin A(1−) (CHEBI:144431) is conjugate base of montbretin A (CHEBI:144419)

IUPAC Name
2-(4-{[4-O-(6-deoxy-α-L-mannopyranosyl)-β-D-xylopyranosyl]oxy}-3,5-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deoxy-α-L-mannopyranosyl-(1→2)-6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-β-D-glucopyranosyl-(1→2)-6-deoxy-α-L-mannopyranoside

Synonym	Source
myricetin 3-O-[β-D-glucosyl-(1→2)-(6-O-caffeoyl-β-D-glucosyl)-(1→2)-α-L-rhamnoside] 4'-O-[α-L-rhamnosyl-(1→4)-β-D-xyloside]	SUBMITTER

Manual Xrefs	Databases
WO2009049428	Patent
C00006047	KNApSAcK
LMPK12112449	LIPID MAPS

Registry Numbers	Sources
CAS:115712-92-0	ChEBI

Citations