Structure Database (LMSD)

Common Name
C25:3 Monocyclic highly branched isoprenoid
Systematic Name
1-methyl-4-(prop-1-en-2-yl)-3-(2,6,10-trimethyl-dodec-11-en-6-yl)-cyclohex-1-ene
Synonyms
LM ID
LMPR0105020003
Formula
C25H44
Exact Mass
Calculate m/z
344.3443
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C25 isoprenoids (sesterterpenes) [PR0105]
Cyclohexane sesterterpenoids [PR010502]

String Representations

InChiKey (Click to copy)
BOZVIOBNRKAICT-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H44/c1-9-21(6)13-11-17-25(8,16-10-12-19(2)3)24-18-22(7)14-15-23(24)20(4)5/h9,18-19,21,23-24H,1,4,10-17H2,2-3,5-8H3
SMILES (Click to copy)
C1(CCC(C)=CC1C(C)(CCCC(C)C=C)CCCC(C)C)C(C)=C

Other Databases

CHEBI ID
137831
PubChem CID
21777398

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 1
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 420.78
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 8.36
Molar Refractivity 114.79

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Updated at
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