Structure database (LMSD)

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LM IDLMPR0103890001
Common NamePentalenic acid
Systematic NamePentalenic acid
Synonyms-
Exact Mass
250.1569 (neutral)    Calculate m/z:
FormulaC15H22O3
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Other sesquiterpenoids [PR010389]
PubChem CID10988713
CHEBI ID68665
InChIKeyWBLTVUMJMJIOGQ-YCGCYHNXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C15H22O3/c1-8-4-5-10-9(13(17)18)6-11-12(16)14(2,3)7-15(8,10)11/h6,8,10-12,16H,4-5,7H2,1-3H3,(H,17,18)/t8-,10+,11-,12-,15+/m1/s1
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SMILES
[C@@]12([H])[C@@]3([C@@]([H])(CC[C@H]3C)C(C(O)=O)=C1)CC(C)(C)[C@@H]2O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms18Rings3Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
252.07Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP2.74Molar
Refractivity
68.45