Structure Database (LMSD)

Common Name
3-hydroxypalmitoleoylcarnitine
Systematic Name
3-{[(9Z)-3-hydroxyhexadec-9-enoyl]oxy}-4-(trimethylazaniumyl)butanoate
Synonyms
  • (9Z)-3-hydroxyhexadec-9-enoylcarnitine
  • 3-{[(9Z)-3-hydroxyhexadec-9-enoyl]oxy}-4-(trimethylammonio)butanoate
LM ID
LMFA07070044
Status
Active
Exact Mass
Calculate m/z
413.314124
Formula
C23H43NO5
Abbrev
CAR 16:1;O
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Fatty acyl carnitines [FA0707]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
XIOFWXBRLXTMQD-KHPPLWFESA-N
InChi (Click to copy)
InChI=1S/C23H43NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(25)17-23(28)29-21(18-22(26)27)19-24(2,3)4/h10-11,20-21,25H,5-9,12-19H2,1-4H3/b11-10-
SMILES (Click to copy)
O(C(CC(O)CCCCC/C=C\CCCCCC)=O)C(CC(=O)[O-])C[N+](C)(C)C

References

Other Databases

CHEBI ID
73068
PubChem CID
71464549

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 0
Aromatic Rings 0
Rotatable Bonds 19
Van der Waals Molecular Volume 453.49
Topological Polar Surface Area 86.66
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 3.83
Molar Refractivity 116.21

Reactions

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Admin

Created at
-
Updated at
25th Apr 2022