(2S)-2-amino-3-[[(2R)-2-docosanoyloxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C48H86NO10P — CID 134737159

About (2S)-2-amino-3-[[(2R)-2-docosanoyloxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2R)-2-docosanoyloxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 134737159) has the molecular formula C48H86NO10P and a molecular weight of 868.19 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-2-docosanoyloxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[(2R)-2-docosanoyloxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 134737159
• Molecular Formula: C48H86NO10P
• Molecular Weight: 868.19 g/mol
• Exact Mass: 867.60
• IUPAC Name: (2S)-2-amino-3-[[(2R)-2-docosanoyloxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C48H86NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,25,27,31,33,44-45H,3-11,13,15-17,19,21-24,26,28-30,32,34-43,49H2,1-2H3,(H,52,53)(H,54,55)/b14-12+,20-18+,27-25+,33-31+/t44-,45+/m1/s1
• InChIKey: HZMPCVNMDNPMRF-IHSRSSJZSA-N
• XLogP: 12.95
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 44
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.19
LogP ≤ 5	12.95
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-[[(2R)-2-docosanoyloxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[(2R)-2-docosanoyloxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 134737159) is (2S)-2-amino-3-[[(2R)-2-docosanoyloxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[(2R)-2-docosanoyloxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[(2R)-2-docosanoyloxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (2S)-2-amino-3-[[(2R)-2-docosanoyloxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is HZMPCVNMDNPMRF-IHSRSSJZSA-N. The full InChI is InChI=1S/C48H86NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,25,27,31,33,44-45H,3-11,13,15-17,19,21-24,26,28-30,32,34-43,49H2,1-2H3,(H,52,53)(H,54,55)/b14-12+,20-18+,27-25+,33-31+/t44-,45+/m1/s1.

What are the key properties of (2S)-2-amino-3-[[(2R)-2-docosanoyloxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[[(2R)-2-docosanoyloxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 868.19 g/mol, XLogP of 12.95, 44 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[[(2R)-2-docosanoyloxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 134737159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).