Structure Database (LMSD)

Systematic Name
5-Carboxypyranocyanidin 3-O-(6''-O-malonyl-β-glucopyranoside)
Synonyms
LM ID
LMPK12010433
Formula
C27H23O16
Exact Mass
Calculate m/z
603.098615
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)
QYGZGEVHEDPHDA-VFTFQOQOSA-O
InChi (Click to copy)
InChI=1S/C27H22O16/c28-10-4-14-20-11(6-16(40-14)26(37)38)25(24(41-15(20)5-10)9-1-2-12(29)13(30)3-9)43-27-23(36)22(35)21(34)17(42-27)8-39-19(33)7-18(31)32/h1-6,17,21-23,27,34-36H,7-8H2,(H4-,28,29,30,31,32,37,38)/p+1/t17-,21-,22+,23-,27+/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](COC(=O)CC(=O)O)O4)C(C4C=C(O)C(O)=CC=4)=[O+]C(=CC(O)=C1)C=23

Other Databases

METABOLOMICS ID
FL7ARXGL0002
PubChem CID
44257033

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 4
Rotatable Bonds 9
Van der Waals Molecular Volume 480.54
Topological Polar Surface Area 267.25
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 16
logP 2.86
Molar Refractivity 141.35

Admin

Created at
-
Updated at
15th Oct 2021