(2S)-2-amino-3-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C48H84NO11P — CID 156986354

About (2S)-2-amino-3-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 156986354) has the molecular formula C48H84NO11P and a molecular weight of 882.17 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 156986354
• Molecular Formula: C48H84NO11P
• Molecular Weight: 882.17 g/mol
• Exact Mass: 881.58
• IUPAC Name: (2S)-2-amino-3-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CCCCC/C=C\C/C=C\CC(O)/C=C\C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C48H84NO11P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-30-34-38-46(51)57-40-44(41-58-61(55,56)59-42-45(49)48(53)54)60-47(52)39-35-31-27-29-33-37-43(50)36-32-28-25-23-12-10-8-6-4-2/h12,15-16,23,27-29,32-33,37,43-45,50H,3-11,13-14,17-22,24-26,30-31,34-36,38-42,49H2,1-2H3,(H,53,54)(H,55,56)/b16-15-,23-12-,29-27+,32-28-,37-33-/t43?,44-,45+/m1/s1
• InChIKey: ZZXSNKNRWDNGDT-WMHSYHIMSA-N
• XLogP: 11.70
• TPSA: 191.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 43
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.17
LogP ≤ 5	11.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 156986354) is (2S)-2-amino-3-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCCC/C=C\C/C=C\CC(O)/C=C\C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is ZZXSNKNRWDNGDT-WMHSYHIMSA-N. The full InChI is InChI=1S/C48H84NO11P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-30-34-38-46(51)57-40-44(41-58-61(55,56)59-42-45(49)48(53)54)60-47(52)39-35-31-27-29-33-37-43(50)36-32-28-25-23-12-10-8-6-4-2/h12,15-16,23,27-29,32-33,37,43-45,50H,3-11,13-14,17-22,24-26,30-31,34-36,38-42,49H2,1-2H3,(H,53,54)(H,55,56)/b16-15-,23-12-,29-27+,32-28-,37-33-/t43?,44-,45+/m1/s1.

What are the key properties of (2S)-2-amino-3-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 882.17 g/mol, XLogP of 11.70, 43 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 156986354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).