Structure Database (LMSD)

Systematic Name
Pelargonidin 3-(6''-succinylglucoside)-5-glucoside
Synonyms
LM ID
LMPK12010040
Formula
C31H35O18
Exact Mass
Calculate m/z
695.182345
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)
WEDQIJAUFIWMNC-UPJXQTEWSA-O
InChi (Click to copy)
InChI=1S/C31H34O18/c32-10-19-23(38)25(40)27(42)30(48-19)46-17-8-14(34)7-16-15(17)9-18(29(45-16)12-1-3-13(33)4-2-12)47-31-28(43)26(41)24(39)20(49-31)11-44-22(37)6-5-21(35)36/h1-4,7-9,19-20,23-28,30-32,38-43H,5-6,10-11H2,(H2-,33,34,35,36)/p+1/t19-,20-,23-,24-,25+,26+,27-,28-,30-,31-/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)CCC(O)=O)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1

Other Databases

METABOLOMICS ID
FL7AAAGL0026
PubChem CID
14034024

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 5
Aromatic Rings 3
Rotatable Bonds 12
Van der Waals Molecular Volume 583.50
Topological Polar Surface Area 298.03
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 18
logP 2.00
Molar Refractivity 165.02

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Created at
-
Updated at
23rd Sep 2021