3-[hydroxy-[2-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]propanoic acid

C37H62NO10P — CID 165183986

About 3-[hydroxy-[2-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]propanoic acid

3-[hydroxy-[2-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]propanoic acid (PubChem CID 165183986) has the molecular formula C37H62NO10P and a molecular weight of 711.87 g/mol. Its IUPAC name is 3-[hydroxy-[2-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[hydroxy-[2-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]propanoic acid
• PubChem CID: 165183986
• Molecular Formula: C37H62NO10P
• Molecular Weight: 711.87 g/mol
• Exact Mass: 711.41
• IUPAC Name: 3-[hydroxy-[2-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]propanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCC/C=C\CCC)C(=O)O
• InChI: InChI=1S/C37H62NO10P/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/h5,7-8,10-11,13,16-17,19-20,33-34,39H,3-4,6,9,12,14-15,18,21-32H2,1-2H3,(H,38,40)(H,42,43)(H,44,45)/b7-5-,10-8-,13-11-,17-16-,20-19-
• InChIKey: ANHQXROIQQZJPF-VEXKFZTGSA-N
• XLogP: 8.05
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 32
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.87
LogP ≤ 5	8.05
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-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]propanoic acid?

The IUPAC name of 3-[hydroxy-[2-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]propanoic acid (CID 165183986) is 3-[hydroxy-[2-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]propanoic acid.

What is the SMILES notation for 3-[hydroxy-[2-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]propanoic acid?

The canonical SMILES for 3-[hydroxy-[2-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]propanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=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-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]propanoic acid?

The InChIKey is ANHQXROIQQZJPF-VEXKFZTGSA-N. The full InChI is InChI=1S/C37H62NO10P/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/h5,7-8,10-11,13,16-17,19-20,33-34,39H,3-4,6,9,12,14-15,18,21-32H2,1-2H3,(H,38,40)(H,42,43)(H,44,45)/b7-5-,10-8-,13-11-,17-16-,20-19-.

What are the key properties of 3-[hydroxy-[2-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]propanoic acid?

3-[hydroxy-[2-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]propanoic acid has a molecular weight of 711.87 g/mol, XLogP of 8.05, 32 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-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]propanoic acid is sourced from PubChem (CID 165183986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).