LIPID MAPS

Structure Database (LMSD)

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Common Name

Cuminone H

Systematic Name

Synonyms

LM ID

LMPK13070030

Formula

C₂₇H₄₀O₄

Exact Mass

Calculate m/z

428.29266

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

IOWKRTHSBIDKQN-SREVYHEPSA-N

InChi (Click to copy)

InChI=1S/C27H40O4/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/h6-7,19-20,28,30H,3-5,8-18H2,1-2H3/b7-6-

SMILES (Click to copy)

C1(C)=C(O)C=C(O)C2C(=O)C=C(CCCCCCCCCCC/C=C\CCCC)OC1=2

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

171119979

Calculated Physicochemical Properties

Heavy Atoms 31

Rings 2

Aromatic Rings 2

Rotatable Bonds 15

Van der Waals Molecular Volume 448.46

Topological Polar Surface Area 70.67

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 4

logP 8.60

Molar Refractivity 129.20

Admin

Created at

7th Sep 2021

Updated at