Structure database (LMSD)

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LM IDLMPR0104050011
Common Namedehydroabietadienal
Systematic Nameabieta-8,11,13-trien-18-al
SynonymsDehydroabietal; Dehydroabietic aldehyde; Dehydroabietinal
Exact Mass
284.2140 (neutral)    Calculate m/z:
FormulaC20H28O
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Abietane diterpenoids [PR010405]
PubChem CID11694869
CHEBI ID52487
InChIKeyYCLCHPWRGSDZKL-SLFFLAALSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H28O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4
/h6,8,12-14,18H,5,7,9-11H2,1-4H3/t18-,19-,20+/m0/s1
SMILESC1[C@@]2(C)[C@@]([H])(CCC3=C2C=CC(C(C)C)=C3)[C@@](C=O)(C)CC1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings3Aromatic Rings1Rotatable Bonds2
 van der Waals
Molecular Volume
304.81Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP5.02Molar
Refractivity
87.72