(2S)-2-amino-3-[[(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C40H68NO10P — CID 134719654

About (2S)-2-amino-3-[[(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 134719654) has the molecular formula C40H68NO10P and a molecular weight of 753.96 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 134719654
• Molecular Formula: C40H68NO10P
• Molecular Weight: 753.96 g/mol
• Exact Mass: 753.46
• IUPAC Name: (2S)-2-amino-3-[[(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/CCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C40H68NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,22,24,36-37H,3-4,6,8-10,12,15,19-21,23,25-35,41H2,1-2H3,(H,44,45)(H,46,47)/b7-5+,13-11+,16-14+,18-17+,24-22+/t36-,37+/m1/s1
• InChIKey: AVGPWNWPLXGTIW-ACLWOKPZSA-N
• XLogP: 9.61
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 35
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.96
LogP ≤ 5	9.61
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)-3-[(E)-hexadec-9-enoyl]oxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 134719654) is (2S)-2-amino-3-[[(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CC/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/CCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[[(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is AVGPWNWPLXGTIW-ACLWOKPZSA-N. The full InChI is InChI=1S/C40H68NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,22,24,36-37H,3-4,6,8-10,12,15,19-21,23,25-35,41H2,1-2H3,(H,44,45)(H,46,47)/b7-5+,13-11+,16-14+,18-17+,24-22+/t36-,37+/m1/s1.

What are the key properties of (2S)-2-amino-3-[[(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[[(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 753.96 g/mol, XLogP of 9.61, 35 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)-3-[(E)-hexadec-9-enoyl]oxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 134719654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).