2-amino-3-[[3-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C48H82NO10P — CID 138258820

About 2-amino-3-[[3-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

2-amino-3-[[3-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 138258820) has the molecular formula C48H82NO10P and a molecular weight of 864.15 g/mol. Its IUPAC name is 2-amino-3-[[3-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[[3-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 138258820
• Molecular Formula: C48H82NO10P
• Molecular Weight: 864.15 g/mol
• Exact Mass: 863.57
• IUPAC Name: 2-amino-3-[[3-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)COP(=O)(O)OCC(N)C(=O)O
• InChI: InChI=1S/C48H82NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-27-16-14-12-10-8-6-4-2/h6,8,12,14-15,17,19-20,27,30,34,36,44-45H,3-5,7,9-11,13,16,18,21-26,28-29,31-33,35,37-43,49H2,1-2H3,(H,52,53)(H,54,55)/b8-6-,14-12-,17-15-,20-19-,30-27-,36-34-
• InChIKey: SBRBYQPTKVXDOT-AMIMLUMWSA-N
• XLogP: 12.51
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 42
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.15
LogP ≤ 5	12.51
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-[[3-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[[3-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 138258820) is 2-amino-3-[[3-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-amino-3-[[3-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for 2-amino-3-[[3-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)COP(=O)(O)OCC(N)C(=O)O.

What is the InChIKey of 2-amino-3-[[3-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is SBRBYQPTKVXDOT-AMIMLUMWSA-N. The full InChI is InChI=1S/C48H82NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-27-16-14-12-10-8-6-4-2/h6,8,12,14-15,17,19-20,27,30,34,36,44-45H,3-5,7,9-11,13,16,18,21-26,28-29,31-33,35,37-43,49H2,1-2H3,(H,52,53)(H,54,55)/b8-6-,14-12-,17-15-,20-19-,30-27-,36-34-.

What are the key properties of 2-amino-3-[[3-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

2-amino-3-[[3-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 864.15 g/mol, XLogP of 12.51, 42 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[[3-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 138258820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).