(Q104948529)

English

(4S)-2beta,2'beta-Bis(3,4-dihydroxyphenyl)-3beta-(galloyloxy)-3,3',4,4'-tetrahydro-4,8'-bi[2H-1-benzopyran]-3'beta,5,5',7,7'-pentol

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

ent-Epicatechin-(4alpha->8)-ent-epicatechin 3-gallate

1 reference

based on heuristic

inferred from SMILES

mass

730.15338488 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

procyanidin B3 3-O-gallate

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based on heuristic

inferred from InChIKey

[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

procyanidin B4 3-O-gallate

1 reference

based on heuristic

inferred from InChI

procyanidin B2 3-O-gallate

1 reference

based on heuristic

inferred from InChI

procyanidin B1 3-O-gallate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₇H₃₀O₁₆

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canonical SMILES

O=C(OC1C(OC=2C=C(O)C=C(O)C2C1C=3C(O)=CC(O)=C4C3OC(C5=CC=C(O)C(O)=C5)C(O)C4)C6=CC=C(O)C(O)=C6)C7=CC(O)=C(O)C(O)=C7

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isomeric SMILES

O=C(O[C@@H]1[C@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c2[C@H]1c1c(O)cc(O)c2c1O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)C2)c1cc(O)c(O)c(O)c1

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found in taxon

Byrsonima crassifolia

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stated in

Proanthocyanidins with ( + )-epicatechin units from Byrsonima crassifolia bark

Identifiers

InChI

InChI=1S/C37H30O16/c38-16-9-23(44)29-28(10-16)51-34(14-2-4-19(40)22(43)6-14)36(53-37(50)15-7-25(46)32(49)26(47)8-15)31(29)30-24(45)12-20(41)17-11-27(48)33(52-35(17)30)13-1-3-18(39)21(42)5-13/h1-10,12,27,31,33-34,36,38-49H,11H2/t27-,31-,33-,34-,36-/m0/s1

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InChIKey

BXWABJPTCUDBMM-DIKYQYJMSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

BXWABJPTCUDBMM-DIKYQYJMSA-N

1 reference

(Q104948529)

(4S)-2beta,2'beta-Bis(3,4-dihydroxyphenyl)-3beta-(galloyloxy)-3,3',4,4'-tetrahydro-4,8'-bi[2H-1-benzopyran]-3'beta,5,5',7,7'-pentol

Statements

Identifiers

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