Structure Database (LMSD)

Common Name
Abietic acid
Systematic Name
Synonyms
LM ID
LMPR0104050001
Status
Active
Exact Mass
Calculate m/z
302.22458
Formula



Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
RSWGJHLUYNHPMX-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/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1
SMILES (Click to copy)
[C@@]12([H])CC=C3C=C(CC[C@]3([H])[C@@]1(C)CCC[C@@]2(C)C(=O)O)C(C)C

References

Other Databases

Wikipedia
KEGG ID
CHEBI ID
PubChem CID
Cayman ID

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 327.14
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 5.21
Molar Refractivity 89.54

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Created at
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Updated at
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