2-amino-3-[[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C39H64NO10P — CID 138226491

About 2-amino-3-[[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

2-amino-3-[[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 138226491) has the molecular formula C39H64NO10P and a molecular weight of 737.91 g/mol. Its IUPAC name is 2-amino-3-[[3-[(9Z,12Z)-heptadeca-9,12-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-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 138226491
• Molecular Formula: C39H64NO10P
• Molecular Weight: 737.91 g/mol
• Exact Mass: 737.43
• IUPAC Name: 2-amino-3-[[3-[(9Z,12Z)-heptadeca-9,12-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)CCCCCCC/C=C\C/C=C\CCCC)COP(=O)(O)OCC(N)C(=O)O
• InChI: InChI=1S/C39H64NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-37(41)47-32-35(33-48-51(45,46)49-34-36(40)39(43)44)50-38(42)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8-9,11-12,14-15,17-18,21,25,27,35-36H,3-5,7,10,13,16,19-20,22-24,26,28-34,40H2,1-2H3,(H,43,44)(H,45,46)/b8-6-,11-9-,14-12-,17-15-,21-18-,27-25-
• InChIKey: OFROKVNGHKPEMU-LXBUYMCDSA-N
• XLogP: 9.00
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 33
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.91
LogP ≤ 5	9.00
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-[(9Z,12Z)-heptadeca-9,12-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-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 138226491) is 2-amino-3-[[3-[(9Z,12Z)-heptadeca-9,12-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-[(9Z,12Z)-heptadeca-9,12-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-[(9Z,12Z)-heptadeca-9,12-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)CCCCCCC/C=C\C/C=C\CCCC)COP(=O)(O)OCC(N)C(=O)O.

What is the InChIKey of 2-amino-3-[[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is OFROKVNGHKPEMU-LXBUYMCDSA-N. The full InChI is InChI=1S/C39H64NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-37(41)47-32-35(33-48-51(45,46)49-34-36(40)39(43)44)50-38(42)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8-9,11-12,14-15,17-18,21,25,27,35-36H,3-5,7,10,13,16,19-20,22-24,26,28-34,40H2,1-2H3,(H,43,44)(H,45,46)/b8-6-,11-9-,14-12-,17-15-,21-18-,27-25-.

What are the key properties of 2-amino-3-[[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

2-amino-3-[[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 737.91 g/mol, XLogP of 9.00, 33 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 138226491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).