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11,12-DiHETrE

CAT: 0013-GTR19221667-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19221667-01Size:5 mg
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Description
11,12-DiHETrE is a cytochrome P450-derived eicosanoid metabolite. It serves as a promising biomarker for distinguishing nonalcoholic fatty liver (NAFL) from steatohepatitis (NASH) and is also applied in studies investigating preterm labor mechanisms. This small molecule is utilized in both in vitro and in vivo metabolic research.
CAS Number
192461-95-3
Field of Research
Metabolism Research
Smiles
CCCCC\C=C/CC (O) C (O) C\C=C/C\C=C/CCCC (O) =O
Molecular Formula
C20H34O4
Molecular Weight
338.48
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

11,12-dihydroxy-5Z,8Z,14Z-eicosatrienoic acid

(5Z,8Z,14Z)-11,12-dihydroxyicosatrienoic acid is a DHET obtained by formal dihydroxylation across the 11,12-double bond of arachidonic acid. It has a role as a mouse metabolite. It is a conjugate acid of a (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoate.

CAS Number192461-95-3
PubChem CID5283146
IUPAC Name(5Z,8Z,14Z)-11,12-dihydroxyicosa-5,8,14-trienoic acid
Molecular FormulaC20H34O4
Molecular Weight338.5
XLogP4.4
Topological Polar Surface Area77.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count15
Heavy Atom Count24
Formal Charge0
Complexity385
SMILES
CCCCC/C=C\CC(C(C/C=C\C/C=C\CCCC(=O)O)O)O
InChI
InChI=1S/C20H34O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h6,8-10,12-13,18-19,21-22H,2-5,7,11,14-17H2,1H3,(H,23,24)/b8-6-,12-9-,13-10-
InChIKey
LRPPQRCHCPFBPE-KROJNAHFSA-N
Chemical Structure
2D Structure
2D structure of 11,12-dihydroxy-5Z,8Z,14Z-eicosatrienoic acid
CAS: 192461-95-3
CID: 5283146
Formula: C20H34O4
MW: 338.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight338.5
XLogP34.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count15
Exact Mass338.24570956
Monoisotopic Mass338.24570956
Topological Polar Surface Area77.8 Ų
Heavy Atom Count24
Formal Charge0
Complexity385
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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