Structure Database (LMSD)

Systematic Name
Delphinidin 3-(6''-malonylglucoside)
Synonyms
LM ID
LMPK12010292
Formula
C24H23O15
Exact Mass
Calculate m/z
551.1037
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/

String Representations

InChiKey (Click to copy)
FNFHDAUGLIPVPU-XQKZCQIMSA-O
InChi (Click to copy)
InChI=1S/C24H22O15/c25-9-3-11(26)10-5-15(23(37-14(10)4-9)8-1-12(27)19(32)13(28)2-8)38-24-22(35)21(34)20(33)16(39-24)7-36-18(31)6-17(29)30/h1-5,16,20-22,24,33-35H,6-7H2,(H5-,25,26,27,28,29,30,32)/p+1/t16-,20-,21+,22-,24-/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(CC(O)=O)=O)O3)=CC=2C(O)=C1

Other Databases

KEGG ID
C16301
CHEBI ID
55334
METABOLOMICS ID
FL7AAGGL0016
PubChem CID
14311158

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 4
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 448.39
Topological Polar Surface Area 257.27
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 15
logP 1.83
Molar Refractivity 127.95

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Created at
-
Updated at
13th Dec 2021