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Tripetroselinin

CAT: 0804-HY-170632-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-170632-01Size:5 mg
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Description
Tripetroselinin (1,2,3-Tri-6 (Z) -octadecenoyl glycerol) is a triacylglycerol that contains Petroselinic acid at the sn-1, sn-2, and sn-3 positions.
CAS Number
3296-43-3
Product Name Alternative
1,2,3-Tri-6 (Z) -octadecenoyl glycerol
UNSPSC
12352211
Target
Biochemical Assay Reagents
Type
Reference compound
Related Pathways
Others
Field of Research
Metabolic Disease
Smiles
CCCCCCCCCCC/C=C\CCCCC(OC(COC(CCCC/C=C\CCCCCCCCCCC)=O)COC(CCCC/C=C\CCCCCCCCCCC)=O)=O
Molecular Formula
C57H104O6
Molecular Weight
885.43
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Tripetroselinin
CAS Number3296-43-3
PubChem CID5463129
IUPAC Name2,3-bis[[(Z)-octadec-6-enoyl]oxy]propyl (Z)-octadec-6-enoate
Molecular FormulaC57H104O6
Molecular Weight885.4
XLogP22.4
Topological Polar Surface Area78.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count53
Heavy Atom Count63
Formal Charge0
Complexity1010
SMILES
CCCCCCCCCCC/C=C\CCCCC(=O)OCC(OC(=O)CCCC/C=C\CCCCCCCCCCC)COC(=O)CCCC/C=C\CCCCCCCCCCC
InChI
InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h34-39,54H,4-33,40-53H2,1-3H3/b37-34-,38-35-,39-36-
InChIKey
SEMJUQWPYRYUOY-ISKMNAODSA-N
Chemical Structure
2D Structure
2D structure of Tripetroselinin
CAS: 3296-43-3
CID: 5463129
Formula: C57H104O6
MW: 885.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight885.4
XLogP322.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count53
Exact Mass884.78329103
Monoisotopic Mass884.78329103
Topological Polar Surface Area78.9 Ų
Heavy Atom Count63
Formal Charge0
Complexity1010
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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