(Q104908661)

English

(3S)-5-[(E)-3-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-3-methyl-5-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid

chemical compound

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type of chemical entity

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subclass of

5-[3-[3,5-Dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-3-methyl-5-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid

1 reference

based on heuristic

inferred from SMILES

mass

678.237114504 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₉H₄₂O₁₈

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canonical SMILES

O=C(O)CC(OC1OC(CO)C(O)C(O)C1O)(C)CC(=O)OCC=CC2=CC(OC)=C(OC3OC(CO)C(O)C(O)C3O)C(OC)=C2

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isomeric SMILES

COc1cc(/C=C/COC(=O)C[C@](C)(CC(=O)O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

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found in taxon

Codonopsis lanceolata

1 reference

stated in

Triterpene glycosides from the roots of Codonopsis lanceolata

Codonopsis pilosula

1 reference

stated in

Two New Phenylpropanoid Derivatives fromCodonopsis tangshenOliv.

Identifiers

InChI

InChI=1S/C29H42O18/c1-29(9-18(32)33,47-28-25(40)23(38)21(36)17(12-31)45-28)10-19(34)43-6-4-5-13-7-14(41-2)26(15(8-13)42-3)46-27-24(39)22(37)20(35)16(11-30)44-27/h4-5,7-8,16-17,20-25,27-28,30-31,35-40H,6,9-12H2,1-3H3,(H,32,33)/b5-4+/t16-,17-,20-,21-,22+,23+,24-,25-,27+,28+,29+/m1/s1

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InChIKey

ABKPQICIFGNRAA-FPFGLZQYSA-N

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CAS Registry Number

117278-74-7

1 reference

stated in

CAS (formerly Chemical Abstracts Service)

25 January 2022

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

ABKPQICIFGNRAA-FPFGLZQYSA-N

1 reference

1 reference

matched by identifier from

InChIKey

ABKPQICIFGNRAA-FPFGLZQYSA-N

UNII

9WKT543Z4X

1 reference

matched by identifier from

InChIKey

ABKPQICIFGNRAA-FPFGLZQYSA-N

(Q104908661)

(3S)-5-[(E)-3-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-3-methyl-5-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid

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