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9-HOTrE

CAT: 1596-AR-F09716-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-F09716-02Size:25 Units
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CAS Number
89886-42-0
Synonyms
(S,10E,12Z,15Z) -9-hydroxyoctadeca-10,12,15-trienoic acid
Molecular Formula
C18H30O3
Molecular Weight
294.44
API Name
Fatty acid

Chemical Information

9-HOTrE

9-HOTrE is a hydroxyoctadecatrienoic acid that consists of 10E,12Z,15Z-octadecatrienoic acid bearing an additional 9-hydroxy substituent. It has a role as a metabolite. It is a hydroxy fatty acid and a HOTrE. It is a conjugate acid of a 9-HOTrE(1-).

CAS Number89886-42-0
PubChem CID10447175
IUPAC Name(10E,12Z,15Z)-9-hydroxyoctadeca-10,12,15-trienoic acid
Molecular FormulaC18H30O3
Molecular Weight294.4
XLogP4.7
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count13
Heavy Atom Count21
Formal Charge0
Complexity329
SMILES
CC/C=C\C/C=C\C=C\C(CCCCCCCC(=O)O)O
InChI
InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+
InChIKey
RIGGEAZDTKMXSI-CUHSZNQNSA-N
Chemical Structure
2D Structure
2D structure of 9-HOTrE
CAS: 89886-42-0
CID: 10447175
Formula: C18H30O3
MW: 294.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight294.4
XLogP34.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count13
Exact Mass294.21949481
Monoisotopic Mass294.21949481
Topological Polar Surface Area57.5 Ų
Heavy Atom Count21
Formal Charge0
Complexity329
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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