Structure Database (LMSD)

Common Name
Dimalonylawobanin
Systematic Name
Delphinidin-3-(6-p-coumaroylglucoside)-5-(4,6-dimalonylglucoside)
Synonyms
LM ID
LMPK12010301
Formula
C42H41O25
Exact Mass
Calculate m/z
945.193701
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/
Salvia splendens (#180675)
Magnoliopsida (#3398)
Structure of anthocyanins in scarlet, purple, and blue flowers of Salvia,
Tetrahedron Letts, 1989

String Representations

InChiKey (Click to copy)
LVWQQRKFDAHVIR-KJEREKKNSA-O
InChi (Click to copy)
InChI=1S/C42H40O25/c43-18-4-1-16(2-5-18)3-6-30(51)60-14-26-34(55)35(56)37(58)41(65-26)64-25-11-20-23(62-39(25)17-7-21(45)33(54)22(46)8-17)9-19(44)10-24(20)63-42-38(59)36(57)40(67-32(53)13-29(49)50)27(66-42)15-61-31(52)12-28(47)48/h1-11,26-27,34-38,40-42,55-59H,12-15H2,(H6-,43,44,45,46,47,48,49,50,51,54)/p+1/t26-,27-,34-,35+,36-,37-,38-,40-,41-,42-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(O)C(O)=C(O)C=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C4C=CC(O)=CC=4)=O)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](OC(CC(=O)O)=O)[C@@H](COC(CC(=O)O)=O)O2)=C1

Other Databases

METABOLOMICS ID
FL7AAGGL0025
PubChem CID
101633885

Calculated Physicochemical Properties

Heavy Atoms 67
Rings 6
Aromatic Rings 4
Rotatable Bonds 19
Van der Waals Molecular Volume 793.59
Topological Polar Surface Area 408.16
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 25
logP 3.02
Molar Refractivity 220.87

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Created at
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Updated at
29th Dec 2024