Structure Database (LMSD)

Systematic Name
Delphinidin 3-(6-O-acetylgalactoside)
Synonyms
LM ID
LMPK12010276
Formula
C23H23O13
Exact Mass
Calculate m/z
507.11387
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/

String Representations

InChiKey (Click to copy)
QPXIWIXIRHZIMM-XSEKTIEYSA-O
InChi (Click to copy)
InChI=1S/C23H22O13/c1-8(24)33-7-17-19(30)20(31)21(32)23(36-17)35-16-6-11-12(26)4-10(25)5-15(11)34-22(16)9-2-13(27)18(29)14(28)3-9/h2-6,17,19-21,23,30-32H,7H2,1H3,(H4-,25,26,27,28,29)/p+1/t17-,19+,20+,21-,23-/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(=O)C)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AAGGA0017
PubChem CID
101936023

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 416.15
Topological Polar Surface Area 219.97
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 13
logP 2.38
Molar Refractivity 121.37

Admin

Created at
-
Updated at
13th Dec 2021