Structure Database (LMSD)

Systematic Name
Pelargonidin 3-(6''-malonylsophoroside)
Synonyms
LM ID
LMPK12010034
Status
Active
Exact Mass
Calculate m/z
681.166695
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID
PubChem CID

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