Structure database (LMSD)

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LM IDLMPR0105020006
Common NameSomaliensene A
Systematic Name(1S,5S,6R)-2,6-dimethyl-6-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-
trienyl]bicyclo[3.1.1]hept-2-ene
Synonyms-
Exact Mass
340.3130 (neutral)    Calculate m/z:
FormulaC25H40
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC25 isoprenoids (sesterterpenes) [PR0105]
Class Level 4Cyclohexane sesterterpenoids [PR010502]
PubChem CID139589960
InChIKeyVJINTGNFGLYKKX-LMVZUQRVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C25H40/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-17-25(6)23-16-15-22(5)24(25)18-23/h10,12,14-15,23-24H,7-9,11,13,16-18H2,1-6H3/b20-12+,21-14+/t23-,24-,25+/m0/s1
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SMILES
C/C(/C)=C/CC/C(=C/CC/C(/C)=C/CC[C@]1(C)[C@@H]2C[C@H]1C(C)=CC2)/C
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StatusActive
ReferencesIdentification and Characterization of a Membrane-Bound Sesterterpene Cyclase from Streptomyces somaliensis.
J Nat Prod, 2018
DOI: 10.1021/acs.jnatprod.7b01033
PMID: 29553734
Calculated physicochemical properties (?):
 Heavy Atoms25Rings3Aromatic Rings0Rotatable Bonds9
 van der Waals
Molecular Volume
401.98Topological Polar
Surface Area
0.00Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
0
 logP8.18Molar
Refractivity
112.73