(Q104958254)

English

(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bR)-9-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

chemical compound

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instance of

type of chemical entity

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subclass of

9-[3-(3,4-Dihydroxyphenyl)prop-2-enoyloxymethyl]-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

mass

634.386954068 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₉H₅₄O₇

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canonical SMILES

O=C(OCC1(C)C(O)CCC2(C)C1CCC3(C)C2CC=C4C5CC(C)(C)CCC5(C(=O)O)CCC43C)C=CC6=CC=C(O)C(O)=C6

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isomeric SMILES

CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(COC(=O)/C=C/c6ccc(O)c(O)c6)[C@@H]5CC[C@]43C)[C@H]2C1

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found in taxon

Betula pubescens

1 reference

stated in

Triterpene caffeates from bark of Betula pubescens

Identifiers

InChI

InChI=1S/C39H54O7/c1-34(2)17-19-39(33(44)45)20-18-37(5)25(26(39)22-34)9-11-30-35(3)15-14-31(42)36(4,29(35)13-16-38(30,37)6)23-46-32(43)12-8-24-7-10-27(40)28(41)21-24/h7-10,12,21,26,29-31,40-42H,11,13-20,22-23H2,1-6H3,(H,44,45)/b12-8+/t26-,29-,30-,31+,35+,36+,37-,38-,39+/m1/s1

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InChIKey

CGUVDUJUXIATLL-QPLVNVOKSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

1 reference

(Q104958254)

(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bR)-9-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

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Identifiers

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