Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0104400001
Common Name1(15),8(19)-Trinervitadiene-3α,5α,18-triol
Systematic Name-
Synonyms-
Exact Mass
320.2351 (neutral)    Calculate m/z:
FormulaC20H32O3
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Trinervitane and kempane diterpenoids [PR010440]
PubChem Compound ID (CID)9883561
METABOLOMICS ID-
KEGG ID-
HMDB ID-
YMDB ID-
CHEBI ID-
InChIKeyCQBMUHFERZKRSJ-JHBMXPPKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H32O3/c1-12-5-4-6-13(2)16-10-18(23)20(11-21)17(22)9-15(8-7-12)14(3)1
9(16)20/h12,16-19,21-23H,2,4-11H2,1,3H3/t12-,16-,17-,18+,19+,20-/m0/s1
SMILESCC1[C@@H]2[C@H]3C[C@@H](O)[C@]2(CO)[C@@H](O)CC=1CC[C@@H](C)CCCC3=C
StatusActive
ReferencesTetrahedron, 2004, Volume 60, Issue 47, 10753-10759.
Calculated physicochemical properties (?):
 Heavy Atoms23Rings3Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
338.57Topological Polar
Surface Area
60.69Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP4.06Molar
Refractivity
93.35    
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