2-amino-3-[[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C45H80NO10P — CID 138141066

About 2-amino-3-[[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

2-amino-3-[[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 138141066) has the molecular formula C45H80NO10P and a molecular weight of 826.11 g/mol. Its IUPAC name is 2-amino-3-[[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 138141066
• Molecular Formula: C45H80NO10P
• Molecular Weight: 826.11 g/mol
• Exact Mass: 825.55
• IUPAC Name: 2-amino-3-[[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C45H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(48)56-41(39-54-57(51,52)55-40-42(46)45(49)50)38-53-43(47)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h10-13,16-19,41-42H,3-9,14-15,20-40,46H2,1-2H3,(H,49,50)(H,51,52)/b12-10-,13-11-,18-16-,19-17-
• InChIKey: DAKJXROMNQWVFJ-ZTELRPNUSA-N
• XLogP: 11.78
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 41
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.11
LogP ≤ 5	11.78
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 2-amino-3-[[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 138141066) is 2-amino-3-[[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-amino-3-[[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for 2-amino-3-[[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of 2-amino-3-[[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is DAKJXROMNQWVFJ-ZTELRPNUSA-N. The full InChI is InChI=1S/C45H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(48)56-41(39-54-57(51,52)55-40-42(46)45(49)50)38-53-43(47)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h10-13,16-19,41-42H,3-9,14-15,20-40,46H2,1-2H3,(H,49,50)(H,51,52)/b12-10-,13-11-,18-16-,19-17-.

What are the key properties of 2-amino-3-[[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

2-amino-3-[[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 826.11 g/mol, XLogP of 11.78, 41 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 138141066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).