Structure Database (LMSD)

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


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

Other Databases

Wikipedia
KEGG ID
CHEBI ID
PubChem CID
Cayman ID
PDB 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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