(Q105313285)

English

[(1S,4S,5R,6R,9S,10R,11R,12S,14R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-12-octanoyloxy-15-oxo-11-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

[4,5,6-Trihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-12-octanoyloxy-15-oxo-11-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate

1 reference

based on heuristic

inferred from SMILES

mass

610.314183052 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₅H₄₆O₉

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canonical SMILES

O=C(OCC1(C)C2C3C=C(CO)C(O)C4(O)C(O)C(=CC4(C3=O)C(C)CC21OC(=O)CCCCCCC)C)C=5C=CC=CC5

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isomeric SMILES

CCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](O)[C@@]3(O)[C@H](O)C(CO)=C[C@H](C4=O)[C@@H]1[C@]2(C)COC(=O)c1ccccc1

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found in taxon

Euphorbia esula

1 reference

stated in

Ingenane diterpenoids from Euphorbia esula

Identifiers

InChI

InChI=1S/C35H46O9/c1-5-6-7-8-12-15-26(37)44-34-18-22(3)33-17-21(2)28(38)35(33,42)29(39)24(19-36)16-25(30(33)40)27(34)32(34,4)20-43-31(41)23-13-10-9-11-14-23/h9-11,13-14,16-17,22,25,27-29,36,38-39,42H,5-8,12,15,18-20H2,1-4H3/t22-,25+,27-,28+,29-,32+,33+,34+,35-/m1/s1

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InChIKey

WUTJYIDPGJPHSV-AXQMIHOSSA-N

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2 references

26 December 2021

matched by identifier from

InChIKey

WUTJYIDPGJPHSV-AXQMIHOSSA-N

1 reference

(Q105313285)

[(1S,4S,5R,6R,9S,10R,11R,12S,14R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-12-octanoyloxy-15-oxo-11-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate

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