Structure Database (LMSD)

OH O NH 2
Common Name
2S-amino-tridecanoic acid
Systematic Name
2S-amino-tridecanoic acid
Synonyms
LM ID
LMFA01100001
Formula
C13H27NO2
Exact Mass
Calculate m/z
229.204179
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Amino fatty acids [FA0110]

String Representations

InChiKey (Click to copy)
JZXHUPALAOUFMA-LBPRGKRZSA-N
InChi (Click to copy)
InChI=1S/C13H27NO2/c1-2-3-4-5-6-7-8-9-10-11-12(14)13(15)16/h12H,2-11,14H2,1H3,(H,15,16)/t12-/m0/s1
SMILES (Click to copy)
C([C@@H](N)CCCCCCCCCCC)(=O)O

References

Other Databases

KEGG ID
C13795
CHEBI ID
34313
PubChem CID
656741

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 0
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 259.40
Topological Polar Surface Area 63.32
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 3.61
Molar Refractivity 67.97

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Created at
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Updated at
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