LIPID MAPS

Structure Database (LMSD)

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Common Name

(+)-Cuminone C

Systematic Name

Synonyms

LM ID

LMPK13070023

Formula

C₂₆H₃₈O₅

Exact Mass

Calculate m/z

430.271925

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

YJSUQPIYADONQI-OFIPGTELSA-N

InChi (Click to copy)

InChI=1S/C26H38O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(27)22-23(28)20(2)24(29)26(3,31)25(22)30/h5-6,8-9,11-12,28-29,31H,4,7,10,13-19H2,1-3H3/b6-5-,9-8-,12-11-/t26-/m1/s1

SMILES (Click to copy)

O=C(CCCCCCC/C=C\C/C=C\C/C=C\CC)C1C(=O)[C@@](O)(C)C(O)=C(C)C=1O

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

171118676

Calculated Physicochemical Properties

Heavy Atoms 31

Rings 1

Aromatic Rings

Rotatable Bonds 14

Van der Waals Molecular Volume 471.47

Topological Polar Surface Area 94.83

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 5

logP 6.41

Molar Refractivity 125.40

Admin

Created at

7th Sep 2021

Updated at