Structure Database (LMSD)

Systematic Name
5-Carboxypyranocyanidin 3-O-β-glucopyranoside
Synonyms
LM ID
LMPK12010432
Formula
C24H21O13
Exact Mass
Calculate m/z
517.09822
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)
DTHNDBFHAFORNZ-KXJGTOPRSA-O
InChi (Click to copy)
InChI=1S/C24H20O13/c25-7-16-18(29)19(30)20(31)24(36-16)37-22-10-6-15(23(32)33)34-13-4-9(26)5-14(17(10)13)35-21(22)8-1-2-11(27)12(28)3-8/h1-6,16,18-20,24-25,29-31H,7H2,(H3-,26,27,28,32,33)/p+1/t16-,18-,19+,20-,24+/m1/s1
SMILES (Click to copy)
C12OC(C(O)=O)=CC3=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C(C4C=C(O)C(O)=CC=4)=[O+]C(=CC(O)=C1)C=23

Other Databases

METABOLOMICS ID
FL7ARXGL0001
PubChem CID
44257032

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 5
Aromatic Rings 4
Rotatable Bonds 5
Van der Waals Molecular Volume 407.55
Topological Polar Surface Area 223.88
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 13
logP 2.84
Molar Refractivity 125.23

Admin

Created at
-
Updated at
9th Dec 2021