(Q105024607)

English

(1S,4aS,5R,8aS)-5-[2-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

chemical compound

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instance of

type of chemical entity

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subclass of

16-Hydroxy-8(17),13-labdadien-15,16-olid-19-oic acid

1 reference

based on heuristic

inferred from SMILES

5-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

mass

348.193673996 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(1S,4aR,5S,8aR)-5-[2-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

1 reference

based on heuristic

inferred from InChI

(1R,4aS,5R,8aS)-5-[2-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₀H₂₈O₅

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canonical SMILES

O=C1OC(O)C(=C1)CCC2C(=C)CCC3C(C(=O)O)(C)CCCC23C

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isomeric SMILES

C=C1CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@@]2(C)[C@@H]1CCC1=CC(=O)O[C@@H]1O

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found in taxon

Brickellia lemmonii

1 reference

stated in

Guaianolides and labdanes from Brickellia species

Identifiers

InChI

InChI=1S/C20H28O5/c1-12-5-8-15-19(2,9-4-10-20(15,3)18(23)24)14(12)7-6-13-11-16(21)25-17(13)22/h11,14-15,17,22H,1,4-10H2,2-3H3,(H,23,24)/t14-,15+,17+,19+,20+/m1/s1

0 references

InChIKey

GZTUAPFQPZVTGA-BZEDWVGSSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

GZTUAPFQPZVTGA-BZEDWVGSSA-N

(Q105024607)

(1S,4aS,5R,8aS)-5-[2-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

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Identifiers

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