2-amino-3-[hydroxy-[3-[(Z)-octadec-9-enoyl]oxy-2-[(E)-9,12,13-trihydroxyoctadec-10-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid

C42H78NO13P — CID 138237119

About 2-amino-3-[hydroxy-[3-[(Z)-octadec-9-enoyl]oxy-2-[(E)-9,12,13-trihydroxyoctadec-10-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid

2-amino-3-[hydroxy-[3-[(Z)-octadec-9-enoyl]oxy-2-[(E)-9,12,13-trihydroxyoctadec-10-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 138237119) has the molecular formula C42H78NO13P and a molecular weight of 836.05 g/mol. Its IUPAC name is 2-amino-3-[hydroxy-[3-[(Z)-octadec-9-enoyl]oxy-2-[(E)-9,12,13-trihydroxyoctadec-10-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[hydroxy-[3-[(Z)-octadec-9-enoyl]oxy-2-[(E)-9,12,13-trihydroxyoctadec-10-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 138237119
• Molecular Formula: C42H78NO13P
• Molecular Weight: 836.05 g/mol
• Exact Mass: 835.52
• IUPAC Name: 2-amino-3-[hydroxy-[3-[(Z)-octadec-9-enoyl]oxy-2-[(E)-9,12,13-trihydroxyoctadec-10-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCC(O)/C=C/C(O)C(O)CCCCC
• InChI: InChI=1S/C42H78NO13P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-20-24-28-40(47)53-32-36(33-54-57(51,52)55-34-37(43)42(49)50)56-41(48)29-25-21-18-19-23-26-35(44)30-31-39(46)38(45)27-22-6-4-2/h12-13,30-31,35-39,44-46H,3-11,14-29,32-34,43H2,1-2H3,(H,49,50)(H,51,52)/b13-12-,31-30+
• InChIKey: PMULJAWIDGJSHG-JOWYLZJISA-N
• XLogP: 7.97
• TPSA: 232.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 40
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	836.05
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-[hydroxy-[3-[(Z)-octadec-9-enoyl]oxy-2-[(E)-9,12,13-trihydroxyoctadec-10-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[hydroxy-[3-[(Z)-octadec-9-enoyl]oxy-2-[(E)-9,12,13-trihydroxyoctadec-10-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid (CID 138237119) is 2-amino-3-[hydroxy-[3-[(Z)-octadec-9-enoyl]oxy-2-[(E)-9,12,13-trihydroxyoctadec-10-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-amino-3-[hydroxy-[3-[(Z)-octadec-9-enoyl]oxy-2-[(E)-9,12,13-trihydroxyoctadec-10-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for 2-amino-3-[hydroxy-[3-[(Z)-octadec-9-enoyl]oxy-2-[(E)-9,12,13-trihydroxyoctadec-10-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCC(O)/C=C/C(O)C(O)CCCCC.

What is the InChIKey of 2-amino-3-[hydroxy-[3-[(Z)-octadec-9-enoyl]oxy-2-[(E)-9,12,13-trihydroxyoctadec-10-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is PMULJAWIDGJSHG-JOWYLZJISA-N. The full InChI is InChI=1S/C42H78NO13P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-20-24-28-40(47)53-32-36(33-54-57(51,52)55-34-37(43)42(49)50)56-41(48)29-25-21-18-19-23-26-35(44)30-31-39(46)38(45)27-22-6-4-2/h12-13,30-31,35-39,44-46H,3-11,14-29,32-34,43H2,1-2H3,(H,49,50)(H,51,52)/b13-12-,31-30+.

What are the key properties of 2-amino-3-[hydroxy-[3-[(Z)-octadec-9-enoyl]oxy-2-[(E)-9,12,13-trihydroxyoctadec-10-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

2-amino-3-[hydroxy-[3-[(Z)-octadec-9-enoyl]oxy-2-[(E)-9,12,13-trihydroxyoctadec-10-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 836.05 g/mol, XLogP of 7.97, 40 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[hydroxy-[3-[(Z)-octadec-9-enoyl]oxy-2-[(E)-9,12,13-trihydroxyoctadec-10-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 138237119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).