Structure Database (LMSD)

Systematic Name
Pelargonidin 3-rutinoside-7-(6-(p-hydroxybenzoyl)glucoside)
Synonyms
LM ID
LMPK12010082
Status
Active
Exact Mass
Calculate m/z
861.24534
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)
ITPPMHAGKJUWHT-SYWFRWIUSA-O
InChi (Click to copy)
InChI=1S/C40H44O21/c1-15-27(44)30(47)33(50)38(56-15)55-14-26-29(46)32(49)35(52)40(61-26)59-24-12-21-22(43)10-20(11-23(21)58-36(24)16-2-6-18(41)7-3-16)57-39-34(51)31(48)28(45)25(60-39)13-54-37(53)17-4-8-19(42)9-5-17/h2-12,15,25-35,38-40,44-52H,13-14H2,1H3,(H2-,41,42,43,53)/p+1/t15-,25+,26+,27-,28+,29+,30+,31-,32-,33+,34+,35+,38+,39+,40+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(C3C=CC(O)=CC=3)=O)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[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)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 61
Rings 7
Aromatic Rings 4
Rotatable Bonds 12
Van der Waals Molecular Volume 724.67
Topological Polar Surface Area 341.95
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 21
logP 3.44
Molar Refractivity 209.36

Admin

Created at
-
Updated at
24th Sep 2021