2-amino-3-[hydroxy-[2-[(6E,8E,11E,14E)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid

C44H78NO11P — CID 138188599

About 2-amino-3-[hydroxy-[2-[(6E,8E,11E,14E)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid

2-amino-3-[hydroxy-[2-[(6E,8E,11E,14E)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 138188599) has the molecular formula C44H78NO11P and a molecular weight of 828.08 g/mol. Its IUPAC name is 2-amino-3-[hydroxy-[2-[(6E,8E,11E,14E)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[hydroxy-[2-[(6E,8E,11E,14E)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 138188599
• Molecular Formula: C44H78NO11P
• Molecular Weight: 828.08 g/mol
• Exact Mass: 827.53
• IUPAC Name: 2-amino-3-[hydroxy-[2-[(6E,8E,11E,14E)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CCCCC/C=C/C/C=C/C/C=C/C=C/C(O)CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O
• InChI: InChI=1S/C44H78NO11P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-34-42(47)53-36-40(37-54-57(51,52)55-38-41(45)44(49)50)56-43(48)35-31-33-39(46)32-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h12,14,19,21,25,27,29,32,39-41,46H,3-11,13,15-18,20,22-24,26,28,30-31,33-38,45H2,1-2H3,(H,49,50)(H,51,52)/b14-12+,21-19+,27-25+,32-29+
• InChIKey: JRYQYILQTQJHIY-SYDBWRLPSA-N
• XLogP: 10.36
• TPSA: 191.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 40
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.08
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[hydroxy-[2-[(6E,8E,11E,14E)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[hydroxy-[2-[(6E,8E,11E,14E)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid (CID 138188599) is 2-amino-3-[hydroxy-[2-[(6E,8E,11E,14E)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-amino-3-[hydroxy-[2-[(6E,8E,11E,14E)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for 2-amino-3-[hydroxy-[2-[(6E,8E,11E,14E)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid is CCCCC/C=C/C/C=C/C/C=C/C=C/C(O)CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O.

What is the InChIKey of 2-amino-3-[hydroxy-[2-[(6E,8E,11E,14E)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is JRYQYILQTQJHIY-SYDBWRLPSA-N. The full InChI is InChI=1S/C44H78NO11P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-34-42(47)53-36-40(37-54-57(51,52)55-38-41(45)44(49)50)56-43(48)35-31-33-39(46)32-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h12,14,19,21,25,27,29,32,39-41,46H,3-11,13,15-18,20,22-24,26,28,30-31,33-38,45H2,1-2H3,(H,49,50)(H,51,52)/b14-12+,21-19+,27-25+,32-29+.

What are the key properties of 2-amino-3-[hydroxy-[2-[(6E,8E,11E,14E)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

2-amino-3-[hydroxy-[2-[(6E,8E,11E,14E)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 828.08 g/mol, XLogP of 10.36, 40 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[hydroxy-[2-[(6E,8E,11E,14E)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 138188599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).