Structure Database (LMSD)

O OH
Common Name
14-methyl-all-trans-retinoic acid
Systematic Name
Synonyms
LM ID
LMPR01090034
Formula
C21H30O2
Exact Mass
Calculate m/z
314.22458
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
Retinoids [PR0109]

String Representations

InChiKey (Click to copy)
JBPFZFHPMYJRDQ-NKKAXNINSA-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/h7,9-10,12-13H,8,11,14H2,1-6H3,(H,22,23)/b10-7+,13-12+,15-9+,18-16+
SMILES (Click to copy)
C1C(C)(C)C(/C=C/C(=C/C=C/C(=C(\C)/C(=O)O)/C)/C)=C(C)CC1

References

Other Databases

LIPIDBANK ID
VVA0033
PubChem CID
15125882

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 1
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 361.24
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 5.99
Molar Refractivity 98.38

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Created at
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Updated at
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