(Q105033077)

English

[(2R,3R,4S,5S,6S)-2-[[(3aS,6E,10E,11aS)-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-(4-hydroxyphenyl)acetate

chemical compound

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instance of

type of chemical entity

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subclass of

[2-[(6-Formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-(4-hydroxyphenyl)acetate

1 reference

based on heuristic

inferred from SMILES

mass

558.210111908 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(2R,3R,4S,5S,6R)-2-[[(3aS,6E,10Z,11aR)-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-(4-hydroxyphenyl)acetate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₂₉H₃₄O₁₁

0 references

canonical SMILES

O=CC1=CCCC(=CC2OC(=O)C(=C)C2CC1)COC3OC(CO)C(O)C(O)C3OC(=O)CC4=CC=C(O)C=C4

0 references

isomeric SMILES

C=C1C(=O)O[C@H]2/C=C(/CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)Cc3ccc(O)cc3)CC/C=C(/C=O)CC[C@@H]12

0 references

found in taxon

Ixeris tamagawaensis

2 references

stated in

Sesquiterpene lactones from Ixeris tamagawaensis Kitam.

stated in

Sesquiterpene lactones from Ixeris tamagawaensis Kitam. III.

Identifiers

InChI

InChI=1S/C29H34O11/c1-16-21-10-7-18(13-30)3-2-4-19(11-22(21)38-28(16)36)15-37-29-27(26(35)25(34)23(14-31)39-29)40-24(33)12-17-5-8-20(32)9-6-17/h3,5-6,8-9,11,13,21-23,25-27,29,31-32,34-35H,1-2,4,7,10,12,14-15H2/b18-3+,19-11+/t21-,22-,23-,25+,26-,27+,29+/m0/s1

0 references

InChIKey

HSJGWYWRALHJJB-IPTZCKKGSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

HSJGWYWRALHJJB-IPTZCKKGSA-N

(Q105033077)

[(2R,3R,4S,5S,6S)-2-[[(3aS,6E,10E,11aS)-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-(4-hydroxyphenyl)acetate

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