Structure Database (LMSD)

Systematic Name
Pelargonidin 3,7-di-glucoside
Synonyms
LM ID
LMPK12010070
Status
Active
Exact Mass
Calculate m/z
595.1663
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)
WPXSQNMAMZEQBN-ZOTFFYTFSA-O
InChi (Click to copy)
InChI=1S/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)38-12-5-14(31)13-7-16(40-27-24(37)22(35)20(33)18(9-29)42-27)25(39-15(13)6-12)10-1-3-11(30)4-2-10/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2[O+]=C(C3C=CC(O)=CC=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)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 42
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 493.21
Topological Polar Surface Area 254.66
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 15
logP 1.58
Molar Refractivity 144.28

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Created at
-
Updated at
3rd Oct 2021