(2S)-2-amino-3-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C48H84NO13P — CID 156986372

About (2S)-2-amino-3-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 156986372) has the molecular formula C48H84NO13P and a molecular weight of 914.17 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 156986372
• Molecular Formula: C48H84NO13P
• Molecular Weight: 914.17 g/mol
• Exact Mass: 913.57
• IUPAC Name: (2S)-2-amino-3-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCC[C@H](O)[C@@H](O)/C=C/C=C/C=C\C=C\[C@@H](O)CCCCC
• InChI: InChI=1S/C48H84NO13P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-30-36-46(53)59-38-42(39-60-63(57,58)61-40-43(49)48(55)56)62-47(54)37-31-35-45(52)44(51)34-29-25-23-22-24-28-33-41(50)32-27-6-4-2/h12-13,22-25,28-29,33-34,41-45,50-52H,3-11,14-21,26-27,30-32,35-40,49H2,1-2H3,(H,55,56)(H,57,58)/b13-12-,24-22-,25-23+,33-28+,34-29+/t41-,42+,43-,44-,45-/m0/s1
• InChIKey: BAMJIFLWLNZXNU-QGMMRPSNSA-N
• XLogP: 9.64
• TPSA: 232.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 43
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	914.17
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 156986372) is (2S)-2-amino-3-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCC[C@H](O)[C@@H](O)/C=C/C=C/C=C\C=C\[C@@H](O)CCCCC.

What is the InChIKey of (2S)-2-amino-3-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is BAMJIFLWLNZXNU-QGMMRPSNSA-N. The full InChI is InChI=1S/C48H84NO13P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-30-36-46(53)59-38-42(39-60-63(57,58)61-40-43(49)48(55)56)62-47(54)37-31-35-45(52)44(51)34-29-25-23-22-24-28-33-41(50)32-27-6-4-2/h12-13,22-25,28-29,33-34,41-45,50-52H,3-11,14-21,26-27,30-32,35-40,49H2,1-2H3,(H,55,56)(H,57,58)/b13-12-,24-22-,25-23+,33-28+,34-29+/t41-,42+,43-,44-,45-/m0/s1.

What are the key properties of (2S)-2-amino-3-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 914.17 g/mol, XLogP of 9.64, 43 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 156986372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).