(Q105304491)

English

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

1 reference

based on heuristic

inferred from SMILES

mass

650.439383564 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

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

1 reference

based on heuristic

inferred from InChI

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

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₇H₆₂O₉

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canonical SMILES

O=C(O)CCC1(C)C(C(=C)C)CCC2(C)C1CC(OC3OC(CO)C(O)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](O)[C@H]1O)C[C@@H]1[C@@](C)(CCC(=O)O)[C@H](C(=C)C)CC[C@]12C)C(C)C

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found in taxon

Alnus pendula

1 reference

stated in

C31,-secodammarane-type triterpenoid saponins from the male flowers of Alnus pendula

Identifiers

InChI

InChI=1S/C37H62O9/c1-20(2)22(5)10-17-37(9,44)24-12-16-36(8)29(24)25(45-33-32(43)31(42)30(41)26(19-38)46-33)18-27-34(6,14-13-28(39)40)23(21(3)4)11-15-35(27,36)7/h20,23-27,29-33,38,41-44H,3,5,10-19H2,1-2,4,6-9H3,(H,39,40)/t23-,24+,25+,26+,27+,29-,30+,31-,32+,33+,34-,35+,36+,37-/m0/s1

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InChIKey

WGHKIPWWQPGCRZ-NXUXWYMKSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

(Q105304491)

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

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