Structure database (LMSD)

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LM IDLMPR0103040001
Common NameValerenal
Systematic Name-
Synonyms-
Exact Mass
218.1671 (neutral)    Calculate m/z:
FormulaC15H22O
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Cyclobutane and cyclopentane sesquiterpenoids [PR010304]
PubChem CID6440942
InChIKeyRJZWGDPBGWGJNU-MTXIQXFFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C15H22O/c1-10(9-16)8-13-6-4-11(2)14-7-5-12(3)15(13)14/h8-9,11,13-14H,4-7H2,1-3H3/b10-8+/t11-,13+,14-/m1/s1
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SMILES
[C@@]12([H])[C@]([H])(C)CC[C@](/C=C(/C=O)\C)([H])C1=C(C)CC2
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StatusActive
ReferencesWHO monographs on selected medicinal plants. Vol I, 1999.
Calculated physicochemical properties (?):
 Heavy Atoms16Rings2Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
244.21Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP3.90Molar
Refractivity
67.13