(2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-henicosa-13,16-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C45H82NO10P — CID 165415716

About (2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-henicosa-13,16-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-henicosa-13,16-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 165415716) has the molecular formula C45H82NO10P and a molecular weight of 828.12 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-henicosa-13,16-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-henicosa-13,16-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 165415716
• Molecular Formula: C45H82NO10P
• Molecular Weight: 828.12 g/mol
• Exact Mass: 827.57
• IUPAC Name: (2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-henicosa-13,16-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C45H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-44(48)56-41(39-54-57(51,52)55-40-42(46)45(49)50)38-53-43(47)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h9,11,15,17-18,22,41-42H,3-8,10,12-14,16,19-21,23-40,46H2,1-2H3,(H,49,50)(H,51,52)/b11-9-,17-15-,22-18-/t41-,42+/m1/s1
• InChIKey: UEMWPSYWLOQEAR-RYTNTBBGSA-N
• XLogP: 12.01
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 42
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.12
LogP ≤ 5	12.01
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-[(13Z,16Z)-henicosa-13,16-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-henicosa-13,16-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 165415716) is (2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-henicosa-13,16-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-henicosa-13,16-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-henicosa-13,16-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-henicosa-13,16-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is UEMWPSYWLOQEAR-RYTNTBBGSA-N. The full InChI is InChI=1S/C45H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-44(48)56-41(39-54-57(51,52)55-40-42(46)45(49)50)38-53-43(47)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h9,11,15,17-18,22,41-42H,3-8,10,12-14,16,19-21,23-40,46H2,1-2H3,(H,49,50)(H,51,52)/b11-9-,17-15-,22-18-/t41-,42+/m1/s1.

What are the key properties of (2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-henicosa-13,16-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-henicosa-13,16-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 828.12 g/mol, XLogP of 12.01, 42 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-[(13Z,16Z)-henicosa-13,16-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 165415716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).