Structure database (LMSD)

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LM IDLMPR0104390002
Common NameTaxa-4(5),11(12)-diene
Systematic Name-
Synonyms-
Exact Mass
272.2504 (neutral)    Calculate m/z:
FormulaC20H32
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Taxane and Abeotaxane diterpenoids [PR010439]
PubChem CID443484
KEGG IDC11894
CHEBI ID30037
InChIKeyFRJSECSOXKQMOD-HQRMLTQVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H32/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4/h7,
16,18H,6,8-13H2,1-5H3/t16-,18+,20-/m0/s1
SMILES[C@@]12(C[C@]3([H])CCC(C)=C(CC[C@]1(C)CCC=C2C)C3(C)C)[H]
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms20Rings3Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
312.20Topological Polar
Surface Area
0.00Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
0
 logP6.29Molar
Refractivity
87.64