Structure database (LMSD)

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LM IDLMPR0102070004
Common NameIridotrial
Systematic Name-
Synonyms-
Exact Mass
182.0943 (neutral)    Calculate m/z:
FormulaC10H14O3
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC10 isoprenoids (monoterpenes) [PR0102]
Class Level 4Iridoid, 10-alkyliridoid and secoiridoid monoterpenoids [PR010207]
PubChem CID440905
KEGG IDC06070
InChIKeyJHNAOPCUAVPDKQ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C10H14O3/c1-7-2-3-9(10(7)6-13)8(4-11)5-12/h4-10H,2-3H2,1H3
SMILESC1(CCC(C)C1C=O)C(C=O)C=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms13Rings1Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
187.65Topological Polar
Surface Area
51.21Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
3
 logP0.86Molar
Refractivity
47.06