Structure Database (LMSD)

Systematic Name
Malvidin 3-O-[6-O-(4-O-(4-O-(6-O-(trans-caffeoyl)-β-D-glucopyranosyl)-trans-p-coumaroyl)-α-L-rhamnopyranosyl)-β-D-glucopyranoside]
Synonyms
LM ID
LMPK12010407
Formula
C53H57O26
Exact Mass
Calculate m/z
1109.313815
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Anthocyanidins [PK1201]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Petunia integrifolia subsp. inflata (#212142)
Magnoliopsida (#3398)
Acylated malvidin 3-rutinosides in dusky violet flowers of Petunia integrifolia subsp. inflata,
Phytochemistry, 1999

String Representations

InChiKey (Click to copy)
QEXIJXCCZOALAC-CNKOQMMISA-O
InChi (Click to copy)
InChI=1S/C53H56O26/c1-22-49(79-39(59)13-7-23-4-9-27(10-5-23)74-52-46(66)43(63)41(61)36(77-52)20-71-38(58)12-8-24-6-11-29(55)31(57)14-24)45(65)48(68)51(73-22)72-21-37-42(62)44(64)47(67)53(78-37)76-35-19-28-30(56)17-26(54)18-32(28)75-50(35)25-15-33(69-2)40(60)34(16-25)70-3/h4-19,22,36-37,41-49,51-53,61-68H,20-21H2,1-3H3,(H4-,54,55,56,57,58,60)/p+1/b13-7+/t22-,36+,37+,41+,42+,43-,44-,45-,46+,47+,48+,49-,51+,52+,53+/m0/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(OC)C(O)=C(OC)C=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](OC(/C=C/C5C=CC(O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C7C=CC(O)=C(O)C=7)=O)O6)=CC=5)=O)[C@H](C)O4)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AAIGL0036
PubChem CID
101040799

Calculated Physicochemical Properties

Heavy Atoms 79
Rings 8
Aromatic Rings 5
Rotatable Bonds 19
Van der Waals Molecular Volume 954.42
Topological Polar Surface Area 406.94
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 26
logP 5.53
Molar Refractivity 274.86

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Created at
-
Updated at
13th Dec 2021