(2S)-2-amino-3-[[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(5E,8E,11E)-tetradeca-5,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C36H56NO10P — CID 134764429

About (2S)-2-amino-3-[[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(5E,8E,11E)-tetradeca-5,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(5E,8E,11E)-tetradeca-5,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 134764429) has the molecular formula C36H56NO10P and a molecular weight of 693.82 g/mol. Its IUPAC name is (2S)-2-amino-3-[[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(5E,8E,11E)-tetradeca-5,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(5E,8E,11E)-tetradeca-5,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 134764429
• Molecular Formula: C36H56NO10P
• Molecular Weight: 693.82 g/mol
• Exact Mass: 693.36
• IUPAC Name: (2S)-2-amino-3-[[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(5E,8E,11E)-tetradeca-5,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OC(COC(=O)CCC/C=C/C/C=C/C/C=C/CC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C36H56NO10P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-35(39)47-32(30-45-48(42,43)46-31-33(37)36(40)41)29-44-34(38)27-25-23-21-19-17-14-12-10-8-6-4-2/h5-9,11-16,18-19,21,32-33H,3-4,10,17,20,22-31,37H2,1-2H3,(H,40,41)(H,42,43)/b7-5+,8-6+,11-9+,14-12+,15-13+,18-16+,21-19+/t32?,33-/m0/s1
• InChIKey: RNILAEIUJOWNDN-QIVJKBHPSA-N
• XLogP: 7.60
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 29
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.82
LogP ≤ 5	7.60
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(5E,8E,11E)-tetradeca-5,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(5E,8E,11E)-tetradeca-5,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 134764429) is (2S)-2-amino-3-[[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(5E,8E,11E)-tetradeca-5,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(5E,8E,11E)-tetradeca-5,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(5E,8E,11E)-tetradeca-5,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OC(COC(=O)CCC/C=C/C/C=C/C/C=C/CC)COP(=O)(O)OC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(5E,8E,11E)-tetradeca-5,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is RNILAEIUJOWNDN-QIVJKBHPSA-N. The full InChI is InChI=1S/C36H56NO10P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-35(39)47-32(30-45-48(42,43)46-31-33(37)36(40)41)29-44-34(38)27-25-23-21-19-17-14-12-10-8-6-4-2/h5-9,11-16,18-19,21,32-33H,3-4,10,17,20,22-31,37H2,1-2H3,(H,40,41)(H,42,43)/b7-5+,8-6+,11-9+,14-12+,15-13+,18-16+,21-19+/t32?,33-/m0/s1.

What are the key properties of (2S)-2-amino-3-[[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(5E,8E,11E)-tetradeca-5,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(5E,8E,11E)-tetradeca-5,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 693.82 g/mol, XLogP of 7.60, 29 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(5E,8E,11E)-tetradeca-5,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 134764429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).