(Q105159390)

English

3-[(3S,3aS,4R,5aR,6S,7S,9aR,9bR)-4-{[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-[(2S)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid

chemical compound

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instance of

type of chemical entity

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subclass of

3-(4-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl)propanoic acid

1 reference

based on heuristic

inferred from SMILES

mass

620.42881888 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

3-[(3S,3aR,4R,5aS,6S,7S,9aR,9bR)-4-{[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-[(2S)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

3-[(3S,3aR,4R,5aR,6S,7S,9aR,9bR)-4-{[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-[(2S)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₆H₆₀O₈

0 references

canonical SMILES

O=C(O)CCC1(C)C(C(=C)C)CCC2(C)C1CC(OC3OC(CO)C(O)C3O)C4C(CCC42C)C(O)(C)CCC(=C)C(C)C

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isomeric SMILES

C=C(CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@H]1[C@H](O[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O)C[C@@H]1[C@@](C)(CCC(=O)O)[C@H](C(=C)C)CC[C@]12C)C(C)C

0 references

found in taxon

Alnus pendula

1 reference

stated in

Triterpenoids, diarylheptanoids and their glycosides in the flowers of Alnus species

Alnus serrulatoides

1 reference

stated in

Triterpenoids, diarylheptanoids and their glycosides in the flowers of Alnus species

Identifiers

InChI

InChI=1S/C36H60O8/c1-20(2)22(5)10-17-36(9,42)24-12-16-35(8)29(24)25(43-32-31(41)30(40)26(19-37)44-32)18-27-33(6,14-13-28(38)39)23(21(3)4)11-15-34(27,35)7/h20,23-27,29-32,37,40-42H,3,5,10-19H2,1-2,4,6-9H3,(H,38,39)/t23-,24-,25+,26-,27+,29+,30-,31+,32+,33-,34+,35+,36-/m0/s1

0 references

InChIKey

LYJUZZNOXNVGPX-QHCUMBMQSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

LYJUZZNOXNVGPX-QHCUMBMQSA-N

(Q105159390)

3-[(3S,3aS,4R,5aR,6S,7S,9aR,9bR)-4-{[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-[(2S)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid

Statements

Identifiers

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