(Q123340249)

English

Malvidin 3-O-beta-D-sambubioside

chemical compound

In more languages

Statements

type of chemical entity

0 references

flavylium compound

1 reference

based on heuristic

inferred from SMILES

625.1763113960899 dalton

1 reference

based on heuristic

inferred from isomeric SMILES

stereoisomer of

(2S,3S,4S,5S)-2-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₂₈H₃₃O₁₆⁺

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)cc(OC)c1O

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

C1(O)=CC(O)=CC2[O+]=C(C3C=C(OC)C(O)=C(OC)C=3)C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC1=2

0 references

Identifiers

InChI=1S/C28H32O16/c1-38-16-3-10(4-17(39-2)21(16)34)25-18(7-12-13(31)5-11(30)6-15(12)41-25)42-28-26(23(36)22(35)19(8-29)43-28)44-27-24(37)20(33)14(32)9-40-27/h3-7,14,19-20,22-24,26-29,32-33,35-37H,8-9H2,1-2H3,(H2-,30,31,34)/p+1/t14-,19-,20+,22-,23+,24-,26-,27+,28-/m1/s1

1 reference

based on heuristic

inferred from SMILES

HJGHEPQTASNXPM-OPIYWAHHSA-O

1 reference

based on heuristic

inferred from SMILES

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

HJGHEPQTASNXPM-OPIYWAHHSA-O

0 references

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