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CAT: 0127-OR1036705Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
59403-52-0
MDL Number
MFCD00214381
Purity
98%
Smiles
CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCCC(O[C@H](COC(CCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)([O-])=O)=O

Chemical Information

PC(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine is a phosphatidylcholine 40:6 in which the acyl groups at positions 1 and 2 are octadecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It has a role as a mouse metabolite. It is functionally related to an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid and an octadecanoic acid.

CAS Number59403-52-0
PubChem CID24778876
IUPAC Name[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
Molecular FormulaC48H84NO8P
Molecular Weight834.2
XLogP13.6
Topological Polar Surface Area111
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count42
Heavy Atom Count58
Formal Charge0
Complexity1210
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C48H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,29,31,35,37,46H,6-7,9,11-13,15,17-19,21,23,26-28,30,32-34,36,38-45H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,31-29-,37-35-/t46-/m1/s1
InChIKey
FAUYAENFVCNTAL-PFFNLMTBSA-N
Chemical Structure
2D Structure
2D structure of PC(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
CAS: 59403-52-0
CID: 24778876
Formula: C48H84NO8P
MW: 834.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight834.2
XLogP313.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count42
Exact Mass833.59345564
Monoisotopic Mass833.59345564
Topological Polar Surface Area111 Ų
Heavy Atom Count58
Formal Charge0
Complexity1210
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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