(Q105159190)

English

2-[3,4-dihydroxy-5-(2,3,4-trihydroxy-5-methylcyclohexyl)oxyphenyl]-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

group of stereoisomers with the chemical formula C₃₄H₄₂O₂₀

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Statements

instance of

group of stereoisomers

0 references

1 reference

770.226943744 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₄H₄₂O₂₀

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canonical SMILES

O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=C(O)C(O)=C(OC6CC(C)C(O)C(O)C6O)C5

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isomeric SMILES

CC1CC(Oc2cc(-c3oc4cc(O)cc(O)c4c(=O)c3O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2O)C(O)C(O)C1O

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found in taxon

Ajuga integrifolia

1 reference

stated in

Flavonol and iridoid glycosides of Ajuga remota aerial parts

Identifiers

InChI

InChI=1S/C34H42O20/c1-9-3-16(23(41)26(44)20(9)38)51-17-5-11(4-14(37)22(17)40)31-32(25(43)19-13(36)6-12(35)7-15(19)52-31)54-34-30(48)28(46)24(42)18(53-34)8-49-33-29(47)27(45)21(39)10(2)50-33/h4-7,9-10,16,18,20-21,23-24,26-30,33-42,44-48H,3,8H2,1-2H3/t9?,10-,16?,18+,20?,21-,23?,24+,26?,27+,28-,29+,30+,33+,34-/m0/s1

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InChIKey

LXZYKGIRCGKXGD-LLKARAMASA-N

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1 reference

17 September 2022

inferred from InChIKey

(Q105159190)

2-[3,4-dihydroxy-5-(2,3,4-trihydroxy-5-methylcyclohexyl)oxyphenyl]-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

Statements

Identifiers

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