Structure database (LMSD)

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LM IDLMPR0103460001
Common NameValerenic acid (W)
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 4Valerenane sesquiterpenoids [PR010346]
PubChem CID42608162
InChIKeyFEBNTWHYQKGEIQ-WOZCTFBPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/b11-8+/t9-,12+,13?/m0/s1
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SMILES
C12=C(C)CCC1[C@@H](C)CC[C@@H]2/C=C(\C)/C(=O)O
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StatusActive
ReferencesFraga, B. M. Natural sesquiterpenoids. Nat. Prod. Rep., 1999, 16, 21-38.
Calculated physicochemical properties (?):
 Heavy Atoms17Rings2Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
253.00Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP3.79Molar
Refractivity
68.70