Structure database (LMSD)

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LM IDLMPR0104070001
Common Name(+)-Totarol (W)
Systematic Name(+)-8,11,13-totara-trien-13-ol
Synonyms-
Exact Mass
286.2297 (neutral)    Calculate m/z:
FormulaC20H30O
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Totarane and nagilactone diterpenoids [PR010407]
PubChem CID92783
CHEBI ID69241
InChIKeyZRVDANDJSTYELM-FXAWDEMLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H30O/c1-13(2)18-14-7-10-17-19(3,4)11-6-12-20(17,5)15(14)8-9-16(18)21/h8-9,13,17,21H,6-7,10-12H2,1-5H3/t17-,20+/m0/s1
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SMILES
C1CC[C@]2(C)C3C=CC(O)=C(C(C)C)C=3CC[C@@]2([H])C1(C)C
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings3Aromatic Rings1Rotatable Bonds1
 van der Waals
Molecular Volume
307.45Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP5.55Molar
Refractivity
88.99