LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Cyanidin 3-O-[2-O-(2-O-(sinapoyl)-bata-D-xylopyranosyl) 6-O-(4-O-(β-D-glucopyranosyl)-p-coumaroyl-bata-D-glucopyranoside] 5-O-[6-O-(malonyl) bata-D-glucopyranoside]

Synonyms

LM ID

LMPK12010193

Formula

C₆₁H₆₇O₃₄

Exact Mass

Calculate m/z

1343.351385

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

QRNIDVBVORPNBX-YYZQHOFDSA-O

InChi (Click to copy)

InChI=1S/C61H66O34/c1-82-35-13-25(14-36(83-2)46(35)73)6-12-43(70)94-56-45(72)32(66)21-86-60(56)95-57-52(79)49(76)40(22-84-42(69)11-5-24-3-8-28(9-4-24)87-58-53(80)50(77)47(74)38(20-62)91-58)93-61(57)90-37-18-29-33(88-55(37)26-7-10-30(64)31(65)15-26)16-27(63)17-34(29)89-59-54(81)51(78)48(75)39(92-59)23-85-44(71)19-41(67)68/h3-18,32,38-40,45,47-54,56-62,66,72,74-81H,19-23H2,1-2H3,(H4-,63,64,65,67,68,70,73)/p+1/b11-5+/t32-,38-,39-,40-,45+,47-,48-,49-,50+,51+,52+,53-,54-,56-,57-,58-,59-,60+,61-/m1/s1

SMILES (Click to copy)

C1(O)=CC2[O+]=C(C3C=CC(O)=C(O)C=3)C(O[C@H]3[C@H](O[C@H]4[C@H](OC(=O)/C=C/C5C=C(OC)C(O)=C(OC)C=5)[C@@H](O)[C@H](O)CO4)[C@@H](O)[C@H](O)[C@@H](COC(=O)/C=C/C4C=CC(O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)=CC=4)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=O)O)O2)=C1