LIPID MAPS

Structure Database (LMSD)

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Systematic Name

4'-Hydroxy-4-(4-hydroxystyryl)-5,7-dimethoxyflavan

Synonyms

LM ID

LMPK12020274

Formula

C₂₅H₂₄O₅

Exact Mass

Calculate m/z

404.162375

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Viridiplantae (#33090)

Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)

PEFRTDSZTRQEAJ-YSDILOFCSA-N

InChi (Click to copy)

InChI=1S/C25H24O5/c1-28-21-14-23(29-2)25-18(6-3-16-4-9-19(26)10-5-16)13-22(30-24(25)15-21)17-7-11-20(27)12-8-17/h3-12,14-15,18,22,26-27H,13H2,1-2H3/b6-3+/t18-,22+/m0/s1

SMILES (Click to copy)

C1C2O[C@@H](C3C=CC(O)=CC=3)C[C@H](/C=C/C3C=CC(O)=CC=3)C=2C(OC)=CC=1OC

Other Databases

METABOLOMICS ID

FL6FDANC0001

PubChem CID

44257200

Calculated Physicochemical Properties

Heavy Atoms 30

Rings 4

Aromatic Rings 3

Rotatable Bonds 5

Van der Waals Molecular Volume 376.47

Topological Polar Surface Area 70.22

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 5

logP 5.44

Molar Refractivity 115.52

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