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17 (S) -HpDoHE

CAT: 0024-sc-220655ASize: 50 µgDry Ice: NoHazardous: No
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CAT#:0024-sc-220655ASize:50 µg
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CAS Number
123673-33-6

Chemical Information

17S-HpDHA

(4Z,7Z,10Z,13Z,15E,17S,19Z)-17-hydroperoxydocosahexaenoic acid is a docosanoid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid carrying a hydroperoxy substituent at position 17S. It has a role as a mouse metabolite. It is a docosanoid, a long-chain fatty acid and a hydroperoxy polyunsaturated fatty acid. It is functionally related to an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,15E,17S,19Z)-17-hydroperoxydocosahexaenoate.

CAS Number123673-33-6
PubChem CID52921992
IUPAC Name(4Z,7Z,10Z,13Z,15E,17S,19Z)-17-hydroperoxydocosa-4,7,10,13,15,19-hexaenoic acid
Molecular FormulaC22H32O4
Molecular Weight360.5
XLogP5.1
Topological Polar Surface Area66.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count15
Heavy Atom Count26
Formal Charge0
Complexity510
SMILES
CC/C=C\C[C@@H](/C=C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O)OO
InChI
InChI=1S/C22H32O4/c1-2-3-15-18-21(26-25)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(23)24/h3,5-8,11-16,19,21,25H,2,4,9-10,17-18,20H2,1H3,(H,23,24)/b7-5-,8-6-,13-11-,14-12-,15-3-,19-16+/t21-/m0/s1
InChIKey
BNHQALRBDJVUQB-YTQNUIGOSA-N
Chemical Structure
2D Structure
2D structure of 17S-HpDHA
CAS: 123673-33-6
CID: 52921992
Formula: C22H32O4
MW: 360.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight360.5
XLogP35.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count15
Exact Mass360.23005950
Monoisotopic Mass360.23005950
Topological Polar Surface Area66.8 Ų
Heavy Atom Count26
Formal Charge0
Complexity510
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count6
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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