LIPID MAPS

Structure Database (LMSD)

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Common Name

Cuminone J

Systematic Name

Synonyms

LM ID

LMPK13070032

Formula

C₂₇H₃₆O₄

Exact Mass

Calculate m/z

424.26136

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Syzygium cumini (#260142)

Magnoliopsida (#3398)

Phloroglucinol-derived lipids from the leaves of Syzygium cumini and their neuroprotective activities.,
Fitoterapia, 2021

Pubmed ID: 34147547

String Representations

InChiKey (Click to copy)

GLPOORBZPXLPFG-YSTUJMKBSA-N

InChi (Click to copy)

InChI=1S/C27H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-24(29)26-25(30)20-23(28)21(2)27(26)31-22/h4-5,7-8,10-11,19-20,28,30H,3,6,9,12-18H2,1-2H3/b5-4-,8-7-,11-10-

SMILES (Click to copy)

C(CCCCCC/C=C\C/C=C\C/C=C\CC)C1OC2=C(C)C(O)=CC(O)=C2C(=O)C=1

Other Databases

PubChem CID

166625277

Calculated Physicochemical Properties

Heavy Atoms 31

Rings 2

Aromatic Rings 2

Rotatable Bonds 13

Van der Waals Molecular Volume 443.18

Topological Polar Surface Area 70.67

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 4

logP 8.15

Molar Refractivity 129.01

Admin

Created at

7th Sep 2021

Updated at