Structure Database (LMSD)

Systematic Name
5-Carboxypyranopelargonidin 3-O-β-glucopyranoside
Synonyms
LM ID
LMPK12010438
Formula
C24H21O12
Exact Mass
Calculate m/z
501.103305
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)
AXDSYHMPWOHFSW-KXJGTOPRSA-O
InChi (Click to copy)
InChI=1S/C24H20O12/c25-8-16-18(28)19(29)20(30)24(35-16)36-22-12-7-15(23(31)32)33-13-5-11(27)6-14(17(12)13)34-21(22)9-1-3-10(26)4-2-9/h1-7,16,18-20,24-25,28-30H,8H2,(H2-,26,27,31,32)/p+1/t16-,18-,19+,20-,24+/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](CO)O3)C3C=C(C(O)=O)OC(C2=3)=C1

Other Databases

METABOLOMICS ID
FL7ARXGL0007
PubChem CID
44257038

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 5
Aromatic Rings 4
Rotatable Bonds 5
Van der Waals Molecular Volume 398.76
Topological Polar Surface Area 203.65
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 12
logP 3.13
Molar Refractivity 123.56

Admin

Created at
-
Updated at
9th Dec 2021