LIPID MAPS

Structure Database (LMSD)

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Common Name

Transilitin

Systematic Name

3',4',7,8-Tetrahydroxy-3-methoxyflavone

Synonyms

LM ID

LMPK12111606

Formula

C₁₆H₁₂O₇

Exact Mass

Calculate m/z

316.058305

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

View NP-MRD ID(NMR) spectrum

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Viridiplantae (#33090)

Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)

WGIWCQHSJILTOY-UHFFFAOYSA-N

InChi (Click to copy)

InChI=1S/C16H12O7/c1-22-16-12(20)8-3-5-10(18)13(21)15(8)23-14(16)7-2-4-9(17)11(19)6-7/h2-6,17-19,21H,1H3

SMILES (Click to copy)

C1(O)=C(O)C2OC(C3C=C(O)C(O)=CC=3)=C(OC)C(=O)C=2C=C1

Other Databases

CHEBI ID

192962

METABOLOMICS ID

FL5F3CNS0002

PubChem CID

44258702

Calculated Physicochemical Properties

Heavy Atoms 23

Rings 3

Aromatic Rings 3

Rotatable Bonds 2

Van der Waals Molecular Volume 255.99

Topological Polar Surface Area 120.36

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 7

logP 3.19

Molar Refractivity 81.24

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