Structure Database (LMSD)

OH O OH
Common Name
12S-HHTrE
Systematic Name
12S-hydroxy-5Z,8E,10E-heptadecatrienoic acid
Synonyms
  • 12-HHTrE
  • 12-HHT
LM ID
LMFA03050002
Formula
C17H28O3
Exact Mass
Calculate m/z
280.203845
Sum Composition
FA 17:3;O
Status
Active
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Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Hydroxy/hydroperoxyeicosatrienoic acids [FA0305]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
KUKJHGXXZWHSBG-WBGSEQOASA-N
InChi (Click to copy)
InChI=1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14,16,18H,2-4,9-10,12-13,15H2,1H3,(H,19,20)/b7-5-,8-6+,14-11+/t16-/m0/s1
SMILES (Click to copy)
C(=C/C/C=C/C=C/[C@@H](O)CCCCC)/CCCC(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Lipidomics reveals a remarkable diversity of lipids in human plasma,
J Lipid Res, 2010
Pubmed ID: 20671299

Other Databases

HMDB ID
HMDB0012535
CHEBI ID
63977
LIPIDBANK ID
DFA8145
PubChem CID
5283141
Cayman ID
34590
GuidePharm ID
6159

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 318.47
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 4.53
Molar Refractivity 84.18

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Updated at
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