Structure database (LMSD)

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LM IDLMPR0103260001
Common Name12-Hydroxy-chiloscyphone
Systematic Name-
Synonyms-
Exact Mass
234.1620 (neutral)    Calculate m/z:
FormulaC15H22O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Chiloscyphane sesquiterpenoids [PR010326]
PubChem CID10243131
InChIKeyNEUJHRQRRDXWQD-NJZAAPMLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C15H22O2/c1-10(9-16)14(17)13-8-7-12-6-4-5-11(2)15(12,13)3/h6,11,13,16H,1,4-5,7-9H2,2-3H3/t11-,13+,15+/m0/s1
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SMILES
C1C=C2CC[C@H](C(=O)C(CO)=C)[C@]2(C)[C@@H](C)C1
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StatusActive
ReferencesFraga, B. M. Natural sesquiterpenoids. Nat. Prod. Rep., 1999, 16, 21-38.
Calculated physicochemical properties (?):
 Heavy Atoms17Rings2Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
253.00Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP3.16Molar
Refractivity
69.03