(Q105169734)

English

Petunidin 3-rutinoside-5-glucoside

group of stereoisomers with the chemical formula C₃₄H₄₃O₂₁⁺

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instance of

group of stereoisomers

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1 reference

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787.2291348160901 dalton

1 reference

based on heuristic

inferred from isomeric SMILES

chemical formula

C₃₄H₄₃O₂₁⁺

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

OC=1C=C(OC2OC(CO)C(O)C(O)C2O)C=3C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)C(=[O+]C3C1)C=6C=C(O)C(O)=C(OC)C6

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isomeric SMILES

COc1cc(-c2[o+]c3cc(O)cc(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)c3cc2O[C@@H]2OC(CO[C@@H]3OC(C)[C@H](O)[C@H](O)C3O)[C@@H](O)C(O)C2O)cc(O)c1O

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Identifiers

InChI

InChI=1S/C34H42O21/c1-10-21(38)25(42)28(45)32(50-10)49-9-20-24(41)27(44)30(47)34(55-20)53-18-7-13-15(51-31(18)11-3-14(37)22(39)17(4-11)48-2)5-12(36)6-16(13)52-33-29(46)26(43)23(40)19(8-35)54-33/h3-7,10,19-21,23-30,32-35,38,40-47H,8-9H2,1-2H3,(H2-,36,37,39)/p+1/t10?,19?,20?,21-,23+,24+,25-,26-,27?,28?,29?,30?,32+,33+,34+/m0/s1

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InChIKey

MPTHMSBOMBFQPY-OAOJWDOOSA-O

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PubChem CID

44256960

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

MPTHMSBOMBFQPY-OAOJWDOOSA-O

1 reference

1 reference

MPTHMSBOMBFQPY-OAOJWDOOSA-O

17 April 2021

http://www.lipidmaps.org/rest/compound/lm_id/LM/all/download

(Q105169734)

Petunidin 3-rutinoside-5-glucoside

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