LIPID MAPS

Structure Database (LMSD)

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Common Name

Cuminone I

Systematic Name

Synonyms

LM ID

LMPK13070031

Formula

C₂₈H₄₀O₃

Exact Mass

Calculate m/z

424.297745

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

ZOXIBXOMKIOCBD-NQLNTKRDSA-N

InChi (Click to copy)

InChI=1S/C28H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19-24-21-25(29)22(2)28(31)27(24)26(30)20-23/h7-8,10-11,20-21,29,31H,3-6,9,12-19H2,1-2H3/b8-7-,11-10-

SMILES (Click to copy)

C(CCCCCC/C=C\C/C=C\CCCCC)C1CC2=CC(O)=C(C)C(O)=C2C(=O)C=1

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

Other Databases

PubChem CID

171119980

Calculated Physicochemical Properties

Heavy Atoms 31

Rings 2

Aromatic Rings 1

Rotatable Bonds 14

Van der Waals Molecular Volume 465.23

Topological Polar Surface Area 57.53

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 3

logP 7.88

Molar Refractivity 129.98

Admin

Created at

7th Sep 2021

Updated at