Structure database (LMSD)

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LM IDLMPR0103620001
Common Name(-)-Merulidial
Systematic Name-
Synonyms-
Exact Mass
248.1412 (neutral)    Calculate m/z:
FormulaC15H20O3
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Isolactarane, merulane, lactarane and marasmane sesquiterpenoids [PR010362]
PubChem CID115072
InChIKeyNFLNZGQBGCPDMT-WCUVEOEZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C15H20O3/c1-13(2)4-9-10(5-13)12(18)14(3)7-15(14,8-17)11(9)6-16/h6,8,10,12,18H,4-5,7H2,1-3H3/t10-,12+,14+,15+/m1/s1
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SMILES
[C@@]12(C)C[C@]1(C=O)C(C=O)=C1CC(C)(C)C[C@@]1([H])[C@@H]2O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms18Rings3Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
249.43Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP2.17Molar
Refractivity
67.33