LIPID MAPS

Structure Database (LMSD)

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Common Name

Oblatone E

Systematic Name

Synonyms

LM ID

LMPK13070011

Formula

C₂₅H₄₀O₄

Exact Mass

Calculate m/z

404.29266

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)

PQBSCZDULDOJMO-KTKRTIGZSA-N

InChi (Click to copy)

InChI=1S/C25H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(27)25-23(28)19-21(26)20-24(25)29-2/h9-10,19-20,26,28H,3-8,11-18H2,1-2H3/b10-9-

SMILES (Click to copy)

C1(O)=CC(O)=CC(OC)=C1C(=O)CCCCCCCC/C=C\CCCCCCC

Other Databases

PubChem CID

171120734

Calculated Physicochemical Properties

Heavy Atoms 29

Rings 1

Aromatic Rings 1

Rotatable Bonds 17

Van der Waals Molecular Volume 439.76

Topological Polar Surface Area 66.76

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 4

logP 7.33

Molar Refractivity 120.11

Admin

Created at

17th Jun 2021

Updated at