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Docosahexaenoic acid

CAT: 0127-OR62175Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
6217-54-5
MDL Number
MFCD00065722
Purity
98%
Smiles
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O
Storage Conditions
Store at -20°C

Chemical Information

Doconexent

All-cis-docosa-4,7,10,13,16,19-hexaenoic acid is a docosahexaenoic acid having six cis-double bonds at positions 4, 7, 10, 13, 16 and 19. It has a role as an antineoplastic agent, a nutraceutical, a mouse metabolite, a human metabolite, a Daphnia tenebrosa metabolite and an algal metabolite. It is an omega-3 fatty acid and a docosahexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate.

CAS Number6217-54-5
PubChem CID445580
IUPAC Name(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
Molecular FormulaC22H32O2
Molecular Weight328.5
XLogP6.2
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count14
Heavy Atom Count24
Formal Charge0
Complexity462
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
InChI
InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
InChIKey
MBMBGCFOFBJSGT-KUBAVDMBSA-N
Chemical Structure
2D Structure
2D structure of Doconexent
CAS: 6217-54-5
CID: 445580
Formula: C22H32O2
MW: 328.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight328.5
XLogP36.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count14
Exact Mass328.240230259
Monoisotopic Mass328.240230259
Topological Polar Surface Area37.3 Ų
Heavy Atom Count24
Formal Charge0
Complexity462
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count6
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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