(Q104920326)

English

(E)-4-[(4S,4aS,5S,8aS)-5-(hydroxymethyl)-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-5,8a-dimethyl-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]but-3-en-2-one

chemical compound

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instance of

type of chemical entity

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subclass of

(3E)-4-{1-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-5-(hydroxymethyl)-5,8a-dimethyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3,4,4a,6,7,8-hexahydronaphthalen-2-yl}but-3-en-2-one

1 reference

based on heuristic

inferred from SMILES

4-[5-(Hydroxymethyl)-1-(5-hydroxy-3-methylpent-3-enyl)-5,8a-dimethyl-4-(3,4,5-trihydroxyoxan-2-yl)oxy-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]but-3-en-2-one

1 reference

based on heuristic

inferred from SMILES

mass

508.303618368 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₈H₄₄O₈

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canonical SMILES

O=C(C=CC1=C(CCC(=CCO)C)C2(C)CCCC(C)(CO)C2C(OC3OCC(O)C(O)C3O)C1)C

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isomeric SMILES

CC(=O)/C=C/C1=C(CC/C(C)=C/CO)[C@@]2(C)CCC[C@](C)(CO)[C@H]2[C@@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C1

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found in taxon

Baccharis gaudichaudiana

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stated in

A bitter-tasting trihomolabdane arabinoside from Baccharis gaudichaudiana

Identifiers

InChI

InChI=1S/C28H44O8/c1-17(10-13-29)6-9-20-19(8-7-18(2)31)14-22(36-26-24(34)23(33)21(32)15-35-26)25-27(3,16-30)11-5-12-28(20,25)4/h7-8,10,21-26,29-30,32-34H,5-6,9,11-16H2,1-4H3/b8-7+,17-10+/t21-,22-,23-,24+,25+,26-,27+,28+/m0/s1

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InChIKey

AWVSBBCABYAQJD-IVLFHZHKSA-N

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1 reference

17 September 2022

inferred from InChIKey

(Q104920326)

(E)-4-[(4S,4aS,5S,8aS)-5-(hydroxymethyl)-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-5,8a-dimethyl-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]but-3-en-2-one

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