Structure Database (LMSD)

Systematic Name
Malvidin 3-glucoside-4-vinylphenol
Synonyms
LM ID
LMPK12010435
Formula
C31H29O13
Exact Mass
Calculate m/z
609.160821
Status
Active
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)
QVDUZUIZMDYJSK-BGXVWEPQSA-O
InChi (Click to copy)
InChI=1S/C31H28O13/c1-39-21-7-14(8-22(40-2)25(21)35)29-30(44-31-28(38)27(37)26(36)23(12-32)43-31)17-11-18(13-3-5-15(33)6-4-13)41-19-9-16(34)10-20(42-29)24(17)19/h3-11,23,26-28,31-32,36-38H,12H2,1-2H3,(H2-,33,34,35)/p+1/t23-,26-,27+,28-,31+/m1/s1
SMILES (Click to copy)
C1(C2C=CC(O)=CC=2)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
HMDB0031968
METABOLOMICS ID
FL7ARXGL0004
PubChem CID
44257035

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 6
Aromatic Rings 5
Rotatable Bonds 7
Van der Waals Molecular Volume 500.11
Topological Polar Surface Area 205.04
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 13
logP 4.82
Molar Refractivity 156.81

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Created at
-
Updated at
17th Dec 2024