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CHEBI:80436 - Ternatin A1

Default Structure
ChEBI IDCHEBI:80436
ChEBI NameTernatin A1
Stars
DownloadsMolfile
FormulaC96H107O53
Net Charge+1
Average Mass2108.859
Monoisotopic Mass2107.56720
SMILESO=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O[C@@H]3O[C@H](COC(=O)/C=C/c4ccc(O[C@@H]5O[C@H](COC(=O)/C=C/c6ccc(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)cc6)[C@@H](O)[C@H](O)[C@H]5O)cc4)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O[C@@H]3O[C@H](COC(=O)/C=C/c4ccc(O[C@@H]5O[C@H](COC(=O)/C=C/c6ccc(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)cc6)[C@@H](O)[C@H](O)[C@H]5O)cc4)[C@@H](O)[C@H](O)[C@H]3O)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C96H106O53/c97-31-54-68(109)75(116)82(123)90(143-54)135-44-13-1-38(2-14-44)9-21-62(103)130-33-56-70(111)77(118)84(125)92(145-56)137-46-17-5-40(6-18-46)11-23-64(105)132-35-58-72(113)79(120)86(127)94(147-58)140-51-25-42(89-53(29-48-49(100)27-43(99)28-50(48)139-89)142-96-88(129)81(122)74(115)60(149-96)37-134-66(107)30-61(101)102)26-52(67(51)108)141-95-87(128)80(121)73(114)59(148-95)36-133-65(106)24-12-41-7-19-47(20-8-41)138-93-85(126)78(119)71(112)57(146-93)34-131-63(104)22-10-39-3-15-45(16-4-39)136-91-83(124)76(117)69(110)55(32-98)144-91/h1-29,54-60,68-88,90-98,109-129H,30-37H2,(H3-,99,100,101,102,108)/p+1/b21-9+,22-10+,23-11+,24-12+/t54-,55-,56-,57-,58-,59-,60-,68-,69-,70-,71-,72-,73-,74-,75+,76+,77+,78+,79+,80+,81+,82-,83-,84-,85-,86-,87-,88-,90-,91-,92-,93-,94-,95-,96-/m1/s1
InChIKeyVELNJBNYLCFDCI-YQPKVBFISA-O
ChEBI Ontology
Outgoing Relation(s)
Ternatin A1 (CHEBI:80436) is a anthocyanidin glycoside (CHEBI:71583)
Manual XrefsDatabases
C16302KEGG COMPOUND