2-amino-3-[[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C48H88NO10P — CID 138304897

About 2-amino-3-[[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

2-amino-3-[[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 138304897) has the molecular formula C48H88NO10P and a molecular weight of 870.20 g/mol. Its IUPAC name is 2-amino-3-[[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 138304897
• Molecular Formula: C48H88NO10P
• Molecular Weight: 870.20 g/mol
• Exact Mass: 869.61
• IUPAC Name: 2-amino-3-[[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC(N)C(=O)O
• InChI: InChI=1S/C48H88NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,44-45H,3-10,12,14-16,21-43,49H2,1-2H3,(H,52,53)(H,54,55)/b13-11-,19-17-,20-18-
• InChIKey: YIEKLBWTSRENHA-LTEAFHAISA-N
• XLogP: 13.18
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 45
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.20
LogP ≤ 5	13.18
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-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 138304897) is 2-amino-3-[[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-amino-3-[[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for 2-amino-3-[[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC(N)C(=O)O.

What is the InChIKey of 2-amino-3-[[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is YIEKLBWTSRENHA-LTEAFHAISA-N. The full InChI is InChI=1S/C48H88NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,44-45H,3-10,12,14-16,21-43,49H2,1-2H3,(H,52,53)(H,54,55)/b13-11-,19-17-,20-18-.

What are the key properties of 2-amino-3-[[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

2-amino-3-[[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 870.20 g/mol, XLogP of 13.18, 45 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 138304897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).