Structure Database (LMSD)

Systematic Name
Cyanidin 3-(6''-malylglucoside)
Synonyms
LM ID
LMPK12010136
Formula
C25H25O15
Exact Mass
Calculate m/z
565.119351
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/
Dianthus caryophyllus (#3570)
Magnoliopsida (#3398)
1H NMR spectral analysis of the malylated anthocyanins from Dianthus,
Phytochemistry, 1986

String Representations

InChiKey (Click to copy)
PEDSOKDCCXLZPI-OFOGYDHUSA-O
InChi (Click to copy)
InChI=1S/C25H24O15/c26-10-4-13(28)11-6-17(23(38-16(11)5-10)9-1-2-12(27)14(29)3-9)39-25-22(35)21(34)20(33)18(40-25)8-37-24(36)15(30)7-19(31)32/h1-6,15,18,20-22,25,30,33-35H,7-8H2,(H4-,26,27,28,29,31,32)/p+1/t15?,18-,20-,21+,22-,25-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(O)C(O)=CC=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(C(O)CC(=O)O)=O)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AACGL0027
PubChem CID
100942582

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 4
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 465.69
Topological Polar Surface Area 257.27
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 15
logP 1.77
Molar Refractivity 132.81

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Created at
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Updated at
29th Dec 2024