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CHEBI:144431 - montbretin A(1−)

ChEBI IDCHEBI:144431
ChEBI Namemontbretin A(1−)
Stars
ASCII Namemontbretin A(1-)
DefinitionA flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of the flavonoid moiety of montbretin A. The major species at pH 7.3.
Last Modified28 October 2019
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC53H63O32
Net Charge-1
Average Mass1212.055
Monoisotopic Mass1211.33079
SMILESC[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
InChIInChI=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/p-1/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
InChIKeyXUUWVCYHHXPIAQ-KIHGJWCTSA-M
ChEBI Ontology
Outgoing Relation(s)
montbretin A(1−) (CHEBI:144431) is a flavonoid oxoanion (CHEBI:60038)
montbretin A(1−) (CHEBI:144431) is conjugate base of montbretin A (CHEBI:144419)
Incoming Relation(s)
montbretin A (CHEBI:144419) is conjugate acid of montbretin A(1−) (CHEBI:144431)
IUPAC Name 
3-{[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-mannopyranosyl]oxy}-2-(4-{[4-O-(6-deoxy-α-L-mannopyranosyl)-β-D-xylopyranosyl]oxy}-3,5-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-olate
UniProt Name  Source
montbretin AUniProt
Manual XrefsDatabases
C00006047KNApSAcK
Citations