Structure Database (LMSD)

Systematic Name
Malvidin 3-glucoside-pyruvate
Synonyms
LM ID
LMPK12010434
Formula
C26H25O14
Exact Mass
Calculate m/z
561.124436
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/
Vitis vinifera (#29760)
Magnoliopsida (#3398)
Occurrence of Pyranoanthocyanins in Sparkling Wines Manufactured with Red Grape Varieties,
J Agric Food Chem, 2004

String Representations

InChiKey (Click to copy)
QVULQDHVHOUFCX-AQFMKAHKSA-O
InChi (Click to copy)
InChI=1S/C26H24O14/c1-35-14-3-9(4-15(36-2)19(14)29)23-24(40-26-22(32)21(31)20(30)17(8-27)39-26)11-7-16(25(33)34)37-12-5-10(28)6-13(38-23)18(11)12/h3-7,17,20-22,26-27,30-32H,8H2,1-2H3,(H2-,28,29,33,34)/p+1/t17-,20-,21+,22-,26+/m1/s1
SMILES (Click to copy)
C1(C(=O)O)OC2C=C(O)C=C3[O+]=C(C4C=C(OC)C(O)=C(OC)C=4)C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C(C=23)C=1

Other Databases

HMDB ID
HMDB0036348
METABOLOMICS ID
FL7ARXGL0003
PubChem CID
44257034

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 5
Aromatic Rings 4
Rotatable Bonds 7
Van der Waals Molecular Volume 450.94
Topological Polar Surface Area 222.11
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 3.15
Molar Refractivity 136.67

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Created at
-
Updated at
29th Dec 2024