Structure database (LMSD)

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LM IDLMPR0104150001
Common Name(+)-Villanovane-13α,19-diol
Systematic Name-
Synonyms-
Exact Mass
322.2508 (neutral)    Calculate m/z:
FormulaC20H34O3
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Villanovane, atisane, trachylobane and helvifulvane diterpenoids [PR010415]
PubChem CID42608221
InChIKeyJQOYABPLXYOYKN-LPFFFRQSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H34O3/c1-17(12-21)6-4-7-18(2)16(17)15(22)9-14-10-19(3,23)13-5-8-20(1
4,18)11-13/h13-16,21-23H,4-12H2,1-3H3/t13-,14-,15+,16+,17-,18+,19+,20-/m0/s1
SMILESC1CC[C@@]2(C)[C@@]34CC[C@@H](C3)[C@@](O)(C)C[C@]4([H])C[C@@H](O)[C@]2([H])[C@@]1
(CO)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings4Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
331.49Topological Polar
Surface Area
60.69Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP3.97Molar
Refractivity
91.28