Structure Database (LMSD)

Common Name
14-methyl-20,14-retro-retinoic acid
Systematic Name
Synonyms
LM ID
LMPR01090033
Status
Active
Exact Mass
Calculate m/z
314.22458
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)
JVNZTBXNNSQXJS-FGKSVAIXSA-N
InChi (Click to copy)
InChI=1S/C21H30O2/c1-15(9-7-10-16(2)18(4)20(22)23)12-13-19-17(3)11-8-14-21(19,5)6/h7,9-10,12-13,18H,2,8,11,14H2,1,3-6H3,(H,22,23)/b10-7+,13-12+,15-9+
SMILES (Click to copy)
C1C(C)(C)C(/C=C/C(=C/C=C/C(=C)C(C)C(O)=O)/C)=C(C)CC1

References

Other Databases

LIPIDBANK ID
VVA0032
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 1
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 361.24
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 5.85
Molar Refractivity 98.31

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Created at
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Updated at
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