Structure Database (LMSD)

OH OH OH H OH OH O O O OH O OH O OH
Common Name
Phylloflavanine
Systematic Name
Synonyms
LM ID
LMPK12020081
Formula
C35H32O13
Exact Mass
Calculate m/z
660.184295
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavans, Flavanols and Leucoanthocyanidins [PK1202]

String Representations

InChiKey (Click to copy)
DMXDVZLRUVUDMI-HQBMUOBESA-N
InChi (Click to copy)
InChI=1S/C35H32O13/c36-19(5-1-16-2-6-22(37)26(41)9-16)12-31(44)47-30-13-21-25(40)15-29-33(35(21)48-34(30)18-4-8-24(39)28(43)11-18)20(14-32(45)46-29)17-3-7-23(38)27(42)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)
C12OC(=O)C[C@H](C3C=C(O)C(O)=CC=3)C1=C1O[C@H](C3C=C(O)C(O)=CC=3)[C@@H](OC(C[C@@]([H])(O)CCC3C=C(O)C(O)=CC=3)=O)CC1=C(O)C=2

References

Taxonomy Information

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

Other Databases

CHEBI ID
187831
METABOLOMICS ID
FL63ACNN0002
PubChem CID
44257101

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

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Updated at
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