Structure database (LMSD)

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LM IDLMPR0104050003
Common NameNeoabietadiene
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 4Abietane diterpenoids [PR010405]
PubChem CID443472
KEGG IDC11880
CHEBI ID29651
InChIKeyMRRHSEMHYVQUFK-CMKODMSKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h13,17-18H,6-12H2,1-5H3/t17-,18-,20+/m0/s1
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SMILES
C1(/C=C2[C@]([H])(CC/1)[C@@]1(C)CCCC(C)(C)[C@]1([H])CC2)=C(/C)\C
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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