2-amino-3-[hydroxy-[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid

C38H68NO10P — CID 138195087

About 2-amino-3-[hydroxy-[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid

2-amino-3-[hydroxy-[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 138195087) has the molecular formula C38H68NO10P and a molecular weight of 729.93 g/mol. Its IUPAC name is 2-amino-3-[hydroxy-[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[hydroxy-[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 138195087
• Molecular Formula: C38H68NO10P
• Molecular Weight: 729.93 g/mol
• Exact Mass: 729.46
• IUPAC Name: 2-amino-3-[hydroxy-[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCCC
• InChI: InChI=1S/C38H68NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-37(41)49-34(32-47-50(44,45)48-33-35(39)38(42)43)31-46-36(40)29-27-25-23-21-14-12-10-8-6-4-2/h8,10,13,15,17-18,34-35H,3-7,9,11-12,14,16,19-33,39H2,1-2H3,(H,42,43)(H,44,45)/b10-8-,15-13-,18-17-
• InChIKey: KMCIMVFILJHYJY-GJGATDSHSA-N
• XLogP: 9.28
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 35
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.93
LogP ≤ 5	9.28
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-[hydroxy-[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[hydroxy-[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid (CID 138195087) is 2-amino-3-[hydroxy-[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-amino-3-[hydroxy-[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for 2-amino-3-[hydroxy-[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid is CCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCCC.

What is the InChIKey of 2-amino-3-[hydroxy-[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is KMCIMVFILJHYJY-GJGATDSHSA-N. The full InChI is InChI=1S/C38H68NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-37(41)49-34(32-47-50(44,45)48-33-35(39)38(42)43)31-46-36(40)29-27-25-23-21-14-12-10-8-6-4-2/h8,10,13,15,17-18,34-35H,3-7,9,11-12,14,16,19-33,39H2,1-2H3,(H,42,43)(H,44,45)/b10-8-,15-13-,18-17-.

What are the key properties of 2-amino-3-[hydroxy-[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

2-amino-3-[hydroxy-[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 729.93 g/mol, XLogP of 9.28, 35 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[hydroxy-[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 138195087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).