(Q105234320)

English

(1R,4aR,7S,7aS)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-oxobutanoyloxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

7-Methyl-1-[3,4,5-trihydroxy-6-(3-oxobutanoyloxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

mass

444.163161716 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₀H₂₈O₁₁

0 references

canonical SMILES

O=C(O)C1=COC(OC2OC(COC(=O)CC(=O)C)C(O)C(O)C2O)C3C1CCC3C

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isomeric SMILES

CC(=O)CC(=O)OC[C@H]1O[C@@H](O[C@H]2OC=C(C(=O)O)[C@@H]3CC[C@H](C)[C@H]23)[C@H](O)[C@@H](O)[C@@H]1O

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found in taxon

Nepeta grandiflora

1 reference

stated in

2′-, 4′-, and 6′-O-substituted 1,5,9-epideoxyloganic acids from Nepeta grandiflora

Identifiers

InChI

InChI=1S/C20H28O11/c1-8-3-4-10-11(18(26)27)6-29-19(14(8)10)31-20-17(25)16(24)15(23)12(30-20)7-28-13(22)5-9(2)21/h6,8,10,12,14-17,19-20,23-25H,3-5,7H2,1-2H3,(H,26,27)/t8-,10-,12+,14-,15+,16-,17+,19+,20-/m0/s1

0 references

InChIKey

RDMGINNQVJWYJG-IPXSCSKRSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

RDMGINNQVJWYJG-IPXSCSKRSA-N

(Q105234320)

(1R,4aR,7S,7aS)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-oxobutanoyloxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

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Identifiers

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