Structure Database (LMSD)

Systematic Name
4,5,4'-Trihydroxy-7-methoxy-8-prenylflavan
Synonyms
LM ID
LMPK12020171
Formula
C21H24O5
Exact Mass
Calculate m/z
356.162375
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
VLWJOYMOYMWONM-AEFFLSMTSA-N
InChi (Click to copy)
InChI=1S/C21H24O5/c1-12(2)4-9-15-19(25-3)11-17(24)20-16(23)10-18(26-21(15)20)13-5-7-14(22)8-6-13/h4-8,11,16,18,22-24H,9-10H2,1-3H3/t16-,18+/m1/s1
SMILES (Click to copy)
C1(OC)=C(C/C=C(\C)/C)C2O[C@H](C3C=CC(O)=CC=3)C[C@@H](O)C=2C(O)=C1

Other Databases

CHEBI ID
186270
METABOLOMICS ID
FL64CANI0001
PubChem CID
44257139

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 338.45
Topological Polar Surface Area 81.22
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 4.17
Molar Refractivity 98.85

Admin

Created at
-
Updated at
-