input word = C00006726

Metabolite InformationStructural formula
Name Petunidin 3-gentiobioside
Formula C28H33O17
Mw 641.17177463
CAS RN 39814-18-1
C_ID C00006726 ,
InChIKey DBJVUXSMCARDEQ-UWPSSQLPNA-O
InChICode InChI=1S/C28H32O17/c1-40-15-3-9(2-13(32)19(15)33)26-16(6-11-12(31)4-10(30)5-14(11)42-26)43-28-25(39)23(37)21(35)18(45-28)8-41-27-24(38)22(36)20(34)17(7-29)44-27/h2-6,17-18,20-25,27-29,34-39H,7-8H2,1H3,(H3-,30,31,32,33)/p+1/t17-,18+,20+,21+,22-,23+,24+,25+,27+,28+/m0/s1
SMILES O([C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)CO)O)O)O)C[C@H]1O[C@@H](Oc2cc3c(cc(cc3[o+]c2c2cc(c(c(c2)OC)O)O)O)O)[C@@H]([C@@H]([C@@H]1O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeBerberidaceaeBerberis buxifolia Ref.
PlantaeBerberidaceaeBerberis darwinii Ref.
PlantaeMyrtaceaeEugenia jambolana Ref.
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OrganismEugenia jambolana
ReferenceHarborne, The Handbook of Natural Flavonoids, 2, (1999), 1,Anthocyanins

Pomilio,Phytochem.,12,(1973),218

Jain,Indian J.Chem.,13,(1975),20