Structure database (LMSD)

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LM IDLMPR0103870002
Common NameBourbonol
Systematic Name-
Synonyms-
Exact Mass
222.1984 (neutral)    Calculate m/z:
FormulaC15H26O
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Bourbonane sesquiterpenoids [PR010387]
PubChem CID12301996
InChIKeyHNNQYJPDMHXZMQ-RHTUOURWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C15H26O/c1-9(2)10-5-7-14(3)11-6-8-15(4,16)13(11)12(10)14/h9-13,16H,5-8H2,1-4H3/t10-,11+,12+,13-,14-,15-/m0/s1
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SMILES
[C@@]12([H])CC[C@@](O)(C)[C@]1([H])[C@@]1([H])[C@H](C(C)C)CC[C@]12C
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StatusActive
ReferencesNat. Prod. Rep., 2004, 21, 594-624.
Calculated physicochemical properties (?):
 Heavy Atoms16Rings3Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
239.77Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP3.75Molar
Refractivity
66.51