(Q104911713)

English

2-[4-[(1E,4S,5S,8S,9R,11R)-11-(2-hydroxyethyl)-5,8,11-trimethyltricyclo[6.4.2.04,9]tetradec-1-ene-5-carbonyl]oxyphenyl]ethanesulfonic acid

chemical compound

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instance of

type of chemical entity

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subclass of

chemical compound

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mass

504.25456 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

2-[4-[(4S,5S,8S,9R,11R)-11-(2-hydroxyethyl)-5,8,11-trimethyltricyclo[6.4.2.04,9]tetradec-1-ene-5-carbonyl]oxyphenyl]ethanesulfonic acid

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₂₈H₄₀O₆S

0 references

canonical SMILES

O=C(OC1=CC=C(C=C1)CCS(=O)(=O)O)C2(C)CCC3(C)CCC4=CCC2C3CC(C)(C4)CCO

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isomeric SMILES

C[C@]1(C(=O)Oc2ccc(CCS(=O)(=O)O)cc2)CC[C@]2(C)CC/C3=C\C[C@H]1[C@H]2C[C@@](C)(CCO)C3

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found in taxon

Pelargonium reniforme

1 reference

stated in

An ellagitannin, n-butyl gallate, two aryltetralin lignans, and an unprecedented diterpene ester from Pelargonium reniforme

Identifiers

InChI

InChI=1S/C28H40O6S/c1-26(15-16-29)18-21-6-9-23-24(19-26)27(2,12-10-21)13-14-28(23,3)25(30)34-22-7-4-20(5-8-22)11-17-35(31,32)33/h4-8,23-24,29H,9-19H2,1-3H3,(H,31,32,33)/b21-6+/t23-,24+,26-,27-,28-/m0/s1

0 references

InChIKey

AGDJVWIKQKSRIG-TXZNOZPBSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

AGDJVWIKQKSRIG-TXZNOZPBSA-N

(Q104911713)

2-[4-[(1E,4S,5S,8S,9R,11R)-11-(2-hydroxyethyl)-5,8,11-trimethyltricyclo[6.4.2.04,9]tetradec-1-ene-5-carbonyl]oxyphenyl]ethanesulfonic acid

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Identifiers

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