Structure database (LMSD)

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LM IDLMPR0104400002
Common NameIsotrinerviol
Systematic Name1(15),8(19)-Trinervitadiene-14β-ol
Synonyms-
Exact Mass
288.2453 (neutral)    Calculate m/z:
FormulaC20H32O
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Trinervitane and kempane diterpenoids [PR010440]
PubChem Compound ID (CID)42608254
METABOLOMICS ID-
KEGG ID-
HMDB ID-
YMDB ID-
CHEBI ID-
InChIKeyPJNOSQMCFHDMLC-MOEFAXRESA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H32O/c1-13-6-5-7-14(2)16-10-11-20(4)12-18(21)17(9-8-13)15(3)19(16)20
/h7,13,16,18-19,21H,5-6,8-12H2,1-4H3/b14-7-/t13-,16-,18-,19+,20+/m0/s1
SMILESC[C@@H]1CCC2[C@@H](O)C[C@@]3(C)CC[C@H]([C@H]3C=2C)C(C)=CCC1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings3Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
320.99Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP5.54Molar
Refractivity
89.55    
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