Structure Database (LMSD)

Common Name
Isophylloflavanine
Systematic Name
Synonyms
LM ID
LMPK12020080
Formula
Exact Mass
Calculate m/z
660.184295
Status
Active

Classification

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
KANDXLFAMPKTSR-WAVQYHQUSA-N
InChi (Click to copy)
InChI=1S/C35H32O13/c36-19(5-1-16-2-6-22(37)25(40)9-16)12-31(44)46-30-13-21-29(47-34(30)18-4-8-24(39)27(42)11-18)15-28(43)33-20(14-32(45)48-35(21)33)17-3-7-23(38)26(41)10-17/h2-4,6-11,15,19-20,30,34,36-43H,1,5,12-14H2/t19-,20-,30-,34+/m0/s1
SMILES (Click to copy)
C1(O)C=C2O[C@H](C3C=C(O)C(O)=CC=3)[C@@H](OC(C[C@@]([H])(O)CCC3C=C(O)C(O)=CC=3)=O)CC2=C2OC(=O)C[C@@H](C3C=C(O)C(O)=CC=3)C=12

Other Databases

CHEBI ID
METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 6
Aromatic Rings 4
Rotatable Bonds 9
Van der Waals Molecular Volume 573.61
Topological Polar Surface Area 227.81
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 13
logP 4.61
Molar Refractivity 166.44

Admin

Created at
-
Updated at
-