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14 (S) -HDoHE

CAT: 0024-sc-489491Size: 25 µgDry Ice: NoHazardous: No
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CAT#:0024-sc-489491Size:25 µg
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CAS Number
119433-37-3

Chemical Information

14S-Hdha

(14S)-HDoHE is a 14-HDoHE in which the stereocentre at position 14 has S-configuration. It is a conjugate acid of a (14S)-HDoHE(1-). It is an enantiomer of a (14R)-HDoHE.

CAS Number119433-37-3
PubChem CID52921998
IUPAC Name(4Z,7Z,10Z,12E,14S,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoic acid
Molecular FormulaC22H32O3
Molecular Weight344.5
XLogP5.1
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count14
Heavy Atom Count25
Formal Charge0
Complexity493
SMILES
CC/C=C\C/C=C\C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCC(=O)O)O
InChI
InChI=1S/C22H32O3/c1-2-3-4-5-12-15-18-21(23)19-16-13-10-8-6-7-9-11-14-17-20-22(24)25/h3-4,6-7,10-16,19,21,23H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+/t21-/m0/s1
InChIKey
ZNEBXONKCYFJAF-OUKOMXQNSA-N
Chemical Structure
2D Structure
2D structure of 14S-Hdha
CAS: 119433-37-3
CID: 52921998
Formula: C22H32O3
MW: 344.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight344.5
XLogP35.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count14
Exact Mass344.23514488
Monoisotopic Mass344.23514488
Topological Polar Surface Area57.5 Ų
Heavy Atom Count25
Formal Charge0
Complexity493
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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