(Q104944838)

English

[(1R,2S,4R,5S,6S,10S,11R,12R,14S,16R)-5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] (2E,4E)-tetradeca-2,4-dienoate

chemical compound

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instance of

type of chemical entity

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subclass of

[5,6,11-Trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] tetradeca-2,4-dienoate

1 reference

based on heuristic

inferred from SMILES

mass

586.35056856 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

6alpha,7alpha-Epoxy-4beta,5beta,9alpha,20-tetrahydroxy-13alpha-(2E,4E)-tetradeca-2,4-dienoyl-1-tiglien-3-one

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₃₄H₅₀O₈

0 references

canonical SMILES

O=C(OC12CC(C)C3(O)C4C=C(C(=O)C4(O)C(O)C5(OC5C3C1C2(C)C)CO)C)C=CC=CCCCCCCCCC

0 references

isomeric SMILES

CCCCCCCCC/C=C/C=C/C(=O)O[C@@]12C[C@@H](C)[C@]3(O)[C@@H]4C=C(C)C(=O)[C@@]4(O)[C@H](O)[C@@]4(CO)O[C@H]4[C@H]3[C@@H]1C2(C)C

0 references

found in taxon

Pimelea simplex

1 reference

stated in

The Constituents of Australian Pimelea spp. I. The Isolation and Structure of the Toxin of Pimelea simplex and P. trichostachya Form B Responsible for St. George Disease of Cattle

Identifiers

InChI

InChI=1S/C34H50O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-24(36)41-32-19-22(3)33(39)23-18-21(2)27(37)34(23,40)29(38)31(20-35)28(42-31)25(33)26(32)30(32,4)5/h14-18,22-23,25-26,28-29,35,38-40H,6-13,19-20H2,1-5H3/b15-14+,17-16+/t22-,23+,25-,26-,28+,29-,31+,32+,33+,34-/m1/s1

0 references

InChIKey

BRIOQTDLFXBKFB-UKGZJNQESA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

BRIOQTDLFXBKFB-UKGZJNQESA-N

(Q104944838)

[(1R,2S,4R,5S,6S,10S,11R,12R,14S,16R)-5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] (2E,4E)-tetradeca-2,4-dienoate

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Identifiers

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