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 CID11779825
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
SMILES[C@]12(C)CC[C@@]3([H])C(C)=CCC[C@H](C)CCC(=C(C)[C@@]13[H])[C@@H](O)[C@@H]2O
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