Structure Database (LMSD)

Common Name
Neoabietic acid
Systematic Name
Synonyms
LM ID
LMPR0104050004
Formula
C20H30O2
Exact Mass
Calculate m/z
302.22458
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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)
KGMSWPSAVZAMKR-ONCXSQPRSA-N
InChi (Click to copy)
InChI=1S/C20H30O2/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/h12,16-17H,5-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1
SMILES (Click to copy)
[C@@]1([C@@]2([H])[C@@](CCC1)(C)[C@@]1([H])CC/C(/C=C1CC2)=C(/C)\C)(C)C(O)=O

Other Databases

KEGG ID
C11889
CHEBI ID
29653
PubChem CID
221118

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 327.14
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 5.35
Molar Refractivity 89.61

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Updated at
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