Structure Database (LMSD)

Common Name
Dehydroabietic acid
Systematic Name
Synonyms
LM ID
LMPR0104050005
Formula
C20H28O2
Exact Mass
Calculate m/z
300.20893
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Abietane diterpenoids [PR010405]

String Representations

InChiKey (Click to copy)
NFWKVWVWBFBAOV-MISYRCLQSA-N
InChi (Click to copy)
InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1
SMILES (Click to copy)
[C@@]1([C@@]2([H])[C@@](CCC1)(C)C1=CC=C(C=C1CC2)C(C)C)(C)C(O)=O

Other Databases

KEGG ID
C12078
CHEBI ID
29571
PubChem CID
94391
Cayman ID
33722

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 1
Rotatable Bonds 2
Van der Waals Molecular Volume 313.60
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 4.90
Molar Refractivity 89.29

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Created at
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Updated at
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