Structure Database (LMSD)

Systematic Name
Petunidin 3-(6''-acetylglucoside)
Synonyms
LM ID
LMPK12010356
Formula
C24H25O13
Exact Mass
Calculate m/z
521.12952
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)
GPUBWXUQPURXOQ-BKSKZGTRSA-O
InChi (Click to copy)
InChI=1S/C24H24O13/c1-9(25)34-8-18-20(30)21(31)22(32)24(37-18)36-17-7-12-13(27)5-11(26)6-15(12)35-23(17)10-3-14(28)19(29)16(4-10)33-2/h3-7,18,20-22,24,30-32H,8H2,1-2H3,(H3-,26,27,28,29)/p+1/t18-,20-,21+,22-,24-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(OC)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
FL7AAHGL0009
PubChem CID
101922116

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 433.45
Topological Polar Surface Area 208.97
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 13
logP 2.68
Molar Refractivity 126.26

Admin

Created at
-
Updated at
13th Dec 2021