CHEBI:144431 - montbretin A(1−)

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ChEBI Name montbretin A(1−)
ChEBI ID CHEBI:144431
ChEBI ASCII Name montbretin A(1-)
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Kristian Axelsen
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Formula C53H63O32
Net Charge -1
Average Mass 1212.056
Monoisotopic Mass 1211.33079
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/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
InChIKey XUUWVCYHHXPIAQ-KIHGJWCTSA-M
SMILES [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COC(/C=C/C2=CC=C(C(=C2)O)O)=O)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@H]4[C@@H](O[C@H]([C@@H]([C@H]4O)O)C)OC=5C(C=6C(=CC(=CC6OC5C7=CC(=C(C(=C7)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O)O)[O-])O)=O
ChEBI Ontology
Outgoing 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 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
Synonym Source
montbretin A UniProt
Manual Xref Database
C00006047 KNApSAcK
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Citation Waiting for Citations Type Source
29967287 PubMed citation SUBMITTER
Last Modified
28 October 2019