Structure database (LMSD)

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LM IDLMPR0104400003
Common NameIsotrinervidiol
Systematic Name1(15),8(19)-trinervitadiene-13α,14β-diol
Synonyms-
Exact Mass
304.2402 (neutral)    Calculate m/z:
FormulaC20H32O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Trinervitane and kempane diterpenoids [PR010440]
PubChem Compound ID (CID)11779825
METABOLOMICS ID-
KEGG ID-
HMDB ID-
YMDB ID-
CHEBI ID-
InChIKeyFXMHPHRSFCOEHI-ZLBDFBLOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H32O2/c1-12-6-5-7-13(2)15-10-11-20(4)17(15)14(3)16(9-8-12)18(21)19(2
0)22/h7,12,15,17-19,21-22H,5-6,8-11H2,1-4H3/b13-7-/t12-,15-,17+,18+,19-,20-/m0/s
1
SMILESC[C@@H]1CCC2[C@@H](O)[C@H](O)[C@@]3(C)CC[C@H]([C@H]3C=2C)C(C)=CCC1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings3Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
329.78Topological Polar
Surface Area
40.46Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP4.80Molar
Refractivity
91.45    
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