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Tridocosahexaenoin

CAT: 1596-AR-M03609-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-M03609-01Size:10 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
124596-98-1
Synonyms
Tridocosahexaenoylglycerol, 4,7,10,13,16,19-Docosahexaenoic acid, 1,2,3-propanetriyl ester
Molecular Formula
C69H98O6
Molecular Weight
1023.52
API Name
Misc

Chemical Information

Glyceryl tridocosahexaenoate

1,2,3-tricervonoylglycerol is a triglyceride. It is functionally related to a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate.

CAS Number124596-98-1
PubChem CID9546569
IUPAC Name2,3-bis[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Molecular FormulaC69H98O6
Molecular Weight1023.5
XLogP19.2
Topological Polar Surface Area78.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count50
Heavy Atom Count75
Formal Charge0
Complexity1850
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C69H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-39,43-48,52-57,66H,4-6,13-15,22-24,31-33,40-42,49-51,58-65H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,37-34-,38-35-,39-36-,46-43-,47-44-,48-45-,55-52-,56-53-,57-54-
InChIKey
SOFMPBOQLPVEQZ-LBUXZKOBSA-N
Chemical Structure
2D Structure
2D structure of Glyceryl tridocosahexaenoate
CAS: 124596-98-1
CID: 9546569
Formula: C69H98O6
MW: 1023.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1023.5
XLogP319.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count50
Exact Mass1022.73634084
Monoisotopic Mass1022.73634084
Topological Polar Surface Area78.9 Ų
Heavy Atom Count75
Formal Charge0
Complexity1850
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count18
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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