(Q104916416)

English

1-[[(2S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid

group of stereoisomers with the chemical formula C₂₈H₃₀N₂O₁₁

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Statements

instance of

group of stereoisomers

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subclass of

beta-carboline alkaloid

1 reference

inferred from

beta-carboline alkaloid

mass

570.18495978 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₈H₃₀N₂O₁₁

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canonical SMILES

O=C(O)C=1N=C(C=2NC=3C=CC=CC3C2C1)CC4C(=COC(OC5OC(CO)C(O)C(O)C5O)C4C=C)C(=O)OC

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isomeric SMILES

C=CC1C(Cc2nc(C(=O)O)cc3c2[nH]c2ccccc23)C(C(=O)OC)=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

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found in taxon

Chimarrhis turbinata

1 reference

stated in

Indole monoterpene alkaloids from Chimarrhis turbinata DC Prodr.: a contribution to the chemotaxonomic studies of the Rubiaceae family

Identifiers

InChI

InChI=1S/C28H30N2O11/c1-3-12-14(8-18-21-15(9-19(29-18)25(35)36)13-6-4-5-7-17(13)30-21)16(26(37)38-2)11-39-27(12)41-28-24(34)23(33)22(32)20(10-31)40-28/h3-7,9,11-12,14,20,22-24,27-28,30-34H,1,8,10H2,2H3,(H,35,36)/t12?,14?,20-,22-,23+,24-,27+,28+/m1/s1

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InChIKey

APMZCJQXEGDAIT-STAZHCHLSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

APMZCJQXEGDAIT-STAZHCHLSA-N

(Q104916416)

1-[[(2S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid

Statements

Identifiers

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