(2S)-2-amino-3-[hydroxy-[(2R)-2-icosanoyloxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid

C44H80NO10P — CID 134771871

About (2S)-2-amino-3-[hydroxy-[(2R)-2-icosanoyloxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[(2R)-2-icosanoyloxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 134771871) has the molecular formula C44H80NO10P and a molecular weight of 814.09 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2R)-2-icosanoyloxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[hydroxy-[(2R)-2-icosanoyloxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 134771871
• Molecular Formula: C44H80NO10P
• Molecular Weight: 814.09 g/mol
• Exact Mass: 813.55
• IUPAC Name: (2S)-2-amino-3-[hydroxy-[(2R)-2-icosanoyloxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C44H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12,14,18,21,25,27,40-41H,3-11,13,15-17,19-20,22-24,26,28-39,45H2,1-2H3,(H,48,49)(H,50,51)/b14-12+,21-18+,27-25+/t40-,41+/m1/s1
• InChIKey: UWAHBZFLKDLJMW-VGZQZWMUSA-N
• XLogP: 11.62
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 41
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.09
LogP ≤ 5	11.62
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 (2S)-2-amino-3-[hydroxy-[(2R)-2-icosanoyloxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-2-icosanoyloxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid (CID 134771871) is (2S)-2-amino-3-[hydroxy-[(2R)-2-icosanoyloxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[(2R)-2-icosanoyloxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(2R)-2-icosanoyloxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid is CCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (2S)-2-amino-3-[hydroxy-[(2R)-2-icosanoyloxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is UWAHBZFLKDLJMW-VGZQZWMUSA-N. The full InChI is InChI=1S/C44H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12,14,18,21,25,27,40-41H,3-11,13,15-17,19-20,22-24,26,28-39,45H2,1-2H3,(H,48,49)(H,50,51)/b14-12+,21-18+,27-25+/t40-,41+/m1/s1.

What are the key properties of (2S)-2-amino-3-[hydroxy-[(2R)-2-icosanoyloxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[hydroxy-[(2R)-2-icosanoyloxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 814.09 g/mol, XLogP of 11.62, 41 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[hydroxy-[(2R)-2-icosanoyloxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 134771871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).