2-amino-3-[[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-heptacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C55H100NO10P — CID 138270980

About 2-amino-3-[[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-heptacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

2-amino-3-[[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-heptacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 138270980) has the molecular formula C55H100NO10P and a molecular weight of 966.38 g/mol. Its IUPAC name is 2-amino-3-[[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-heptacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-heptacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 138270980
• Molecular Formula: C55H100NO10P
• Molecular Weight: 966.38 g/mol
• Exact Mass: 965.71
• IUPAC Name: 2-amino-3-[[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-heptacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O
• InChI: InChI=1S/C55H100NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-29-30-32-34-36-38-40-42-44-46-53(57)63-48-51(49-64-67(61,62)65-50-52(56)55(59)60)66-54(58)47-45-43-41-39-37-35-33-31-28-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,28,31,51-52H,3-5,7,9-11,13,15-17,19,21-27,29-30,32-50,56H2,1-2H3,(H,59,60)(H,61,62)/b8-6-,14-12-,20-18-,31-28-
• InChIKey: UGYLMBNUIAGWMX-XQEVRYHISA-N
• XLogP: 15.69
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 51
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	966.38
LogP ≤ 5	15.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-heptacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-heptacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 138270980) is 2-amino-3-[[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-heptacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-amino-3-[[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-heptacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for 2-amino-3-[[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-heptacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O.

What is the InChIKey of 2-amino-3-[[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-heptacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is UGYLMBNUIAGWMX-XQEVRYHISA-N. The full InChI is InChI=1S/C55H100NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-29-30-32-34-36-38-40-42-44-46-53(57)63-48-51(49-64-67(61,62)65-50-52(56)55(59)60)66-54(58)47-45-43-41-39-37-35-33-31-28-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,28,31,51-52H,3-5,7,9-11,13,15-17,19,21-27,29-30,32-50,56H2,1-2H3,(H,59,60)(H,61,62)/b8-6-,14-12-,20-18-,31-28-.

What are the key properties of 2-amino-3-[[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-heptacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

2-amino-3-[[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-heptacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 966.38 g/mol, XLogP of 15.69, 51 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-heptacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 138270980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).