Structure Database (LMSD)

Systematic Name
Pelargonidin 3-lathyroside
Synonyms
LM ID
LMPK12010008
Status
Active
Exact Mass
Calculate m/z
565.155735
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)
NKUOSFBSKVBOJC-HVHHODJLSA-O
InChi (Click to copy)
InChI=1S/C26H28O14/c27-8-18-20(33)21(34)24(40-25-22(35)19(32)15(31)9-36-25)26(39-18)38-17-7-13-14(30)5-12(29)6-16(13)37-23(17)10-1-3-11(28)4-2-10/h1-7,15,18-22,24-27,31-35H,8-9H2,(H2-,28,29,30)/p+1/t15-,18?,19?,20+,21?,22-,24?,25+,26-/m1/s1
SMILES (Click to copy)

References

Taxonomy Information

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

Other Databases

CHEBI ID
METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 467.12
Topological Polar Surface Area 234.43
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 14
logP 2.29
Molar Refractivity 137.66

Admin

Created at
-
Updated at
-