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 Number	6217-54-5
PubChem CID	445580
IUPAC Name	(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
Molecular Formula	C22H32O2
Molecular Weight	328.5
XLogP	6.2
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	14
Heavy Atom Count	24
Formal Charge	0
Complexity	462

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

CAS: 6217-54-5

CID: 445580

Formula: C22H32O2

MW: 328.5

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	328.5
XLogP3	6.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	14
Exact Mass	328.240230259
Monoisotopic Mass	328.240230259
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	462
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	6
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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TRC-D494500-250MG	Docosahexaenoic Acid
447606-01	Docosahexaenoic Acid-13C
sc-218259B	Docosahexaenoic acid-d5
MBS393834	Docosahexaenoic Acid D5
C11910-01	DHA (Docosahexaenoic Acid)
HY-B2167S2	Docosahexaenoic acid-13C4
HY-B2167R-01	Docosahexaenoic acid (Standard)
AR-D02074	Docosahexaenoic Acid (DHA)
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Docosahexaenoic acid

Chemical Information

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