Structure Database (LMSD)

Systematic Name
Pelargonidin 3-(6''-malonylsophoroside)
Synonyms
LM ID
LMPK12010034
Formula
C30H33O18
Exact Mass
Calculate m/z
681.166695
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)
XTJQZPLDJBNHHN-LSVVKEMMSA-O
InChi (Click to copy)
InChI=1S/C30H32O18/c31-9-18-22(38)24(40)26(42)29(46-18)48-28-25(41)23(39)19(10-43-21(37)8-20(35)36)47-30(28)45-17-7-14-15(34)5-13(33)6-16(14)44-27(17)11-1-3-12(32)4-2-11/h1-7,18-19,22-26,28-31,38-42H,8-10H2,(H3-,32,33,34,35,36)/p+1/t18-,19-,22-,23-,24+,25+,26-,28-,29+,30-/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]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](O)[C@@H](COC(CC(=O)O)=O)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AAAGL0020
PubChem CID
102276932

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 5
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 566.20
Topological Polar Surface Area 298.03
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 18
logP 1.96
Molar Refractivity 160.31

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Created at
-
Updated at
23rd Dec 2021