Structure database (LMSD)

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LM IDLMPR0102120024
Common NameMyrtenic acid
Systematic Name-
Synonyms-
Exact Mass
166.0994 (neutral)    Calculate m/z:
FormulaC10H14O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC10 isoprenoids (monoterpenes) [PR0102]
Class Level 4Bicyclic monoterpenoids [PR010212]
PubChem CID86840
KEGG IDC11940
CHEBI ID25459
InChIKeyXPHVDOXZJRTIMV-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C10H14O2/c1-10(2)6-3-4-7(9(11)12)8(10)5-6/h4,6,8H,3,5H2,1-2H3,(H,11,12)
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SMILES
C12C(C)(C)C(C1)CC=C2C(=O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms12Rings3Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
165.34Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP2.06Molar
Refractivity
45.71