LIPID MAPS

Structure Database (LMSD)

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Common Name

Cuminone M

Systematic Name

Synonyms

LM ID

LMPK13070035

Formula

C₂₆H₃₄O₄

Exact Mass

Calculate m/z

410.24571

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

IKWNVUNKYSWMQC-NSAMXNATSA-N

InChi (Click to copy)

InChI=1S/C26H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-20-24(29)26-23(28)18-21(27)19-25(26)30-22/h3-4,6-7,9-10,18-20,27-28H,2,5,8,11-17H2,1H3/b4-3+,7-6-,10-9-

SMILES (Click to copy)

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

171119983

Calculated Physicochemical Properties

Heavy Atoms 30

Rings 2

Aromatic Rings 2

Rotatable Bonds 13

Van der Waals Molecular Volume 425.88

Topological Polar Surface Area 70.67

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 4

logP 7.85

Molar Refractivity 124.27

Admin

Created at

7th Sep 2021

Updated at