2-amino-3-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C42H74NO10P — CID 138193799

About 2-amino-3-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

2-amino-3-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 138193799) has the molecular formula C42H74NO10P and a molecular weight of 784.02 g/mol. Its IUPAC name is 2-amino-3-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 138193799
• Molecular Formula: C42H74NO10P
• Molecular Weight: 784.02 g/mol
• Exact Mass: 783.51
• IUPAC Name: 2-amino-3-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C42H74NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-14-12-10-8-6-4-2/h10-13,16-17,19-20,38-39H,3-9,14-15,18,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/b12-10-,13-11-,17-16-,20-19-
• InChIKey: KIBMVHPNJMPNMY-XQUOWRLLSA-N
• XLogP: 10.61
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 38
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.02
LogP ≤ 5	10.61
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)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 138193799) is 2-amino-3-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-amino-3-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for 2-amino-3-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC.

What is the InChIKey of 2-amino-3-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is KIBMVHPNJMPNMY-XQUOWRLLSA-N. The full InChI is InChI=1S/C42H74NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-14-12-10-8-6-4-2/h10-13,16-17,19-20,38-39H,3-9,14-15,18,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/b12-10-,13-11-,17-16-,20-19-.

What are the key properties of 2-amino-3-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

2-amino-3-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 784.02 g/mol, XLogP of 10.61, 38 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)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 138193799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).