LIPID MAPS

Structure Database (LMSD)

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Common Name

Brachyanone E

Systematic Name

Synonyms

LM ID

LMPK13070015

Formula

C₂₆H₄₂O₄

Exact Mass

Calculate m/z

418.30831

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

ZMZJCQYVUGTQEO-SREVYHEPSA-N

InChi (Click to copy)

InChI=1S/C26H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(27)25-24(30-3)20-23(28)21(2)26(25)29/h6-7,20,28-29H,4-5,8-19H2,1-3H3/b7-6-

SMILES (Click to copy)

C1(O)=C(C)C(O)=CC(OC)=C1C(CCCCCCCCCCCC/C=C\CCC)=O

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Syzygium oblatum (#1489816)

Magnoliopsida (#3398)

Acylphloroglucinol derivatives with ATP citrate lyase inhibitory activities from Syzygium oblatum Wall.,
Phytochemistry, 2021

Pubmed ID: 33887558

Other Databases

PubChem CID

171119393

Calculated Physicochemical Properties

Heavy Atoms 30

Rings 1

Aromatic Rings 1

Rotatable Bonds 17

Van der Waals Molecular Volume 457.06

Topological Polar Surface Area 66.76

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 4

logP 7.64

Molar Refractivity 124.84

Admin

Created at

17th Jun 2021

Updated at