Structure database (LMSD)

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LM IDLMPR0103340001
Common NameAlliacol A
Systematic Name-
Synonyms-
Exact Mass
264.1362 (neutral)    Calculate m/z:
FormulaC15H20O4
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Alliacane sesquiterpenoids [PR010334]
PubChem CID42608150
InChIKeyVLJBPLOIFLPLAP-UNNNSSBPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C15H20O4/c1-8-5-6-13(17)9(2)10(16)18-14(13)7-12(3,4)11-15(8,14)19-11/h8,11,17H,2,5-7H2,1,3-4H3/t8-,11?,13-,14?,15?/m1/s1
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SMILES
[C@H]1(C)C23OC2C(C)(C)CC23OC(=O)C(=C)[C@]2(O)CC1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms19Rings4Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
248.50Topological Polar
Surface Area
61.13Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
4
 logP2.71Molar
Refractivity
69.36