LIPID MAPS

Structure Database (LMSD)

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Common Name

Cuminone K

Systematic Name

Synonyms

LM ID

LMPK13070033

Formula

C₂₈H₃₈O₄

Exact Mass

Calculate m/z

438.27701

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)

FYDWMDBDVFBVJY-KFGXGMAESA-N

InChi (Click to copy)

InChI=1S/C28H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(29)25-27(31)21(2)26(30)22(3)28(25)32-23/h5-6,8-9,11-12,20,30-31H,4,7,10,13-19H2,1-3H3/b6-5+,9-8-,12-11-

SMILES (Click to copy)

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

Other Databases

PubChem CID

171119981

Calculated Physicochemical Properties

Heavy Atoms 32

Rings 2

Aromatic Rings 2

Rotatable Bonds 13

Van der Waals Molecular Volume 460.48

Topological Polar Surface Area 70.67

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 4

logP 8.46

Molar Refractivity 133.75

Admin

Created at

7th Sep 2021

Updated at