3-[hydroxy-[2-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]propanoic acid

C37H64NO10P — CID 165192886

About 3-[hydroxy-[2-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]propanoic acid

3-[hydroxy-[2-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]propanoic acid (PubChem CID 165192886) has the molecular formula C37H64NO10P and a molecular weight of 713.89 g/mol. Its IUPAC name is 3-[hydroxy-[2-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[hydroxy-[2-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]propanoic acid
• PubChem CID: 165192886
• Molecular Formula: C37H64NO10P
• Molecular Weight: 713.89 g/mol
• Exact Mass: 713.43
• IUPAC Name: 3-[hydroxy-[2-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]propanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCC/C=C\CCC)C(=O)O
• InChI: InChI=1S/C37H64NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-35(40)38-34(37(42)43)32-48-49(44,45)47-31-33(39)30-46-36(41)29-27-25-23-21-14-12-10-8-6-4-2/h5,7-8,10-11,13,16-17,33-34,39H,3-4,6,9,12,14-15,18-32H2,1-2H3,(H,38,40)(H,42,43)(H,44,45)/b7-5-,10-8-,13-11-,17-16-
• InChIKey: BWQCELJSOUUUET-FALJLNFXSA-N
• XLogP: 8.27
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 33
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.89
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 3-[hydroxy-[2-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]propanoic acid?

The IUPAC name of 3-[hydroxy-[2-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]propanoic acid (CID 165192886) is 3-[hydroxy-[2-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]propanoic acid.

What is the SMILES notation for 3-[hydroxy-[2-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]propanoic acid?

The canonical SMILES for 3-[hydroxy-[2-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]propanoic acid is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCC/C=C\CCC)C(=O)O.

What is the InChIKey of 3-[hydroxy-[2-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]propanoic acid?

The InChIKey is BWQCELJSOUUUET-FALJLNFXSA-N. The full InChI is InChI=1S/C37H64NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-35(40)38-34(37(42)43)32-48-49(44,45)47-31-33(39)30-46-36(41)29-27-25-23-21-14-12-10-8-6-4-2/h5,7-8,10-11,13,16-17,33-34,39H,3-4,6,9,12,14-15,18-32H2,1-2H3,(H,38,40)(H,42,43)(H,44,45)/b7-5-,10-8-,13-11-,17-16-.

What are the key properties of 3-[hydroxy-[2-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]propanoic acid?

3-[hydroxy-[2-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]propanoic acid has a molecular weight of 713.89 g/mol, XLogP of 8.27, 33 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[hydroxy-[2-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]propanoic acid is sourced from PubChem (CID 165192886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).