Structure Database (LMSD)

Systematic Name
Pelargonidin 3-(6''-acetylglucoside)
Synonyms
LM ID
LMPK12010029
Formula
C23H23O11
Exact Mass
Calculate m/z
475.12404
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)
SYFJGOZRUVEOJC-ZFVIQDPVSA-O
InChi (Click to copy)
InChI=1S/C23H22O11/c1-10(24)31-9-18-19(28)20(29)21(30)23(34-18)33-17-8-14-15(27)6-13(26)7-16(14)32-22(17)11-2-4-12(25)5-3-11/h2-8,18-21,23,28-30H,9H2,1H3,(H2-,25,26,27)/p+1/t18-,19-,20+,21-,23-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=CC(O)=CC=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
FL7AAAGL0015
PubChem CID
23584711

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 398.57
Topological Polar Surface Area 179.51
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 11
logP 2.96
Molar Refractivity 118.04

Admin

Created at
-
Updated at
9th Dec 2021