LIPID MAPS

Structure Database (LMSD)

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Common Name

Brandisianone G

Systematic Name

Synonyms

LM ID

LMPK12120615

Formula

C₂₀H₁₈O₅

Exact Mass

Calculate m/z

338.115425

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Millettia brandisiana (#1993599)

Magnoliopsida (#3398)

Brandisianones F and G from Millettia brandisiana Kurz and their cytotoxicity,
Nat Prod Res, 2021

Pubmed ID: 33397155

String Representations

InChiKey (Click to copy)

MBLLMTATIXAMHU-WJDWOHSUSA-N

InChi (Click to copy)

InChI=1S/C20H18O5/c1-22-16(13-7-5-4-6-8-13)11-15(21)19-18(23-2)12-17-14(9-10-25-17)20(19)24-3/h4-12H,1-3H3/b16-11-

SMILES (Click to copy)

C12OC=CC1=C(OC)C(C(=O)/C=C(\OC)/C1C=CC=CC=1)=C(OC)C=2

Other Databases

PubChem CID

171119397

Calculated Physicochemical Properties

Heavy Atoms 25

Rings 3

Aromatic Rings 3

Rotatable Bonds 6

Van der Waals Molecular Volume 304.97

Topological Polar Surface Area 57.90

Hydrogen Bond Donors 0

Hydrogen Bond Acceptors 5

logP 4.32

Molar Refractivity 95.08

Admin

Created at

5th Jan 2021

Updated at