Structure Database (LMSD)

O O OH O H 2 N H O N H OH O
Common Name
Lysine-containing siolipin
Systematic Name
2-((2S)-6-amino-2-(3-hydroxy-14-methylpentadecanamido)hexanoyloxy)ethyl 2-hydroxy-13-methyltetradecanoate
Synonyms
LM ID
LMFA00000006
Formula
C39H76N2O7
Exact Mass
Calculate m/z
684.565253
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Other Fatty Acyls [FA00]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]
Hydroxy fatty acids [FA0105]
Amino fatty acids [FA0110]

String Representations

InChiKey (Click to copy)
RAKAWZJMWJKWRH-QRMJXLNNSA-N
InChi (Click to copy)
InChI=1S/C39H76N2O7/c1-32(2)23-17-13-9-5-7-11-15-19-25-34(42)31-37(44)41-35(26-21-22-28-40)38(45)47-29-30-48-39(46)36(43)27-20-16-12-8-6-10-14-18-24-33(3)4/h32-36,42-43H,5-31,40H2,1-4H3,(H,41,44)/t34?,35-,36?/m0/s1
SMILES (Click to copy)
N([C@@]([H])(CCCCN)C(=O)OCCOC(=O)C(O)CCCCCCCCCCC(C)C)C(CC(O)CCCCCCCCCCC(C)C)=O

References

Other Databases

PubChem CID
42607284

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 0
Aromatic Rings 0
Rotatable Bonds 36
Van der Waals Molecular Volume 758.87
Topological Polar Surface Area 148.18
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 9
logP 9.63
Molar Refractivity 198.41

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Created at
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Updated at
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