Structure database (LMSD)

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LM IDLMPR0103890004
Common Name1-deoxypentalenic acid
Systematic Name1-deoxypentalenic acid
Synonyms-
Exact Mass
234.1620 (neutral)    Calculate m/z:
FormulaC15H22O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Other sesquiterpenoids [PR010389]
PubChem CID10988200
CHEBI ID68832
InChIKeyDCFDRCCHOOORSB-DSKWVYQCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H22O2/c1-9-4-5-12-11(13(16)17)6-10-7-14(2,3)8-15(9,10)12/h6,9-10,12H
,4-5,7-8H2,1-3H3,(H,16,17)/t9-,10-,12+,15-/m1/s1
SMILES[C@@]12([H])[C@@]3([C@@]([H])(CC[C@H]3C)C(C(O)=O)=C1)CC(C)(C)C2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms17Rings3Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
243.28Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP3.48Molar
Refractivity
66.54