Structure Database (LMSD)

Common Name
(9Z,12Z)-3-hydroxyhexadecadienoylcarnitine
Systematic Name
3-{[(9Z,12Z)-3-hydroxyhexadeca-9,12-dienoyl]oxy}-4-(trimethylazaniumyl)butanoate
Synonyms
  • 3-{[(9Z,12Z)-3-hydroxyhexadeca-9,12-dienoyl]oxy}-4-(trimethylammonio)butanoate
  • 9-cis,12-cis-3-hydroxyhexadecadienoylcarnitine
LM ID
LMFA07070026
Status
Active
Exact Mass
Calculate m/z
411.298474
Formula
Abbrev


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MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
CPHHQDCIGLXPCO-NQLNTKRDSA-N
InChi (Click to copy)
InChI=1S/C23H41NO5/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/h7-8,10-11,20-21,25H,5-6,9,12-19H2,1-4H3/b8-7-,11-10-
SMILES (Click to copy)
C(C([O-])=O)C(OC(CC(O)CCCCC/C=C\C/C=C\CCC)=O)C[N+](C)(C)C

References

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 0
Aromatic Rings 0
Rotatable Bonds 18
Van der Waals Molecular Volume 450.85
Topological Polar Surface Area 86.66
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 3.61
Molar Refractivity 116.12

Reactions

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Reactions graph legend

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Created at
-
Updated at
25th Apr 2022