(2S)-2-amino-3-[[3-[(4E,7E)-deca-4,7-dienoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C32H52NO10P — CID 134737395

About (2S)-2-amino-3-[[3-[(4E,7E)-deca-4,7-dienoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[3-[(4E,7E)-deca-4,7-dienoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 134737395) has the molecular formula C32H52NO10P and a molecular weight of 641.74 g/mol. Its IUPAC name is (2S)-2-amino-3-[[3-[(4E,7E)-deca-4,7-dienoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[3-[(4E,7E)-deca-4,7-dienoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 134737395
• Molecular Formula: C32H52NO10P
• Molecular Weight: 641.74 g/mol
• Exact Mass: 641.33
• IUPAC Name: (2S)-2-amino-3-[[3-[(4E,7E)-deca-4,7-dienoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CC/C=C/C/C=C/CC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C32H52NO10P/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-31(35)43-28(26-41-44(38,39)42-27-29(33)32(36)37)25-40-30(34)23-21-19-17-10-8-6-4-2/h5-9,11-13,17,19,28-29H,3-4,10,14-16,18,20-27,33H2,1-2H3,(H,36,37)(H,38,39)/b7-5+,8-6+,11-9+,13-12+,19-17+/t28?,29-/m0/s1
• InChIKey: ICABOPDRQSGDRA-IGSAALHKSA-N
• XLogP: 6.49
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.74
LogP ≤ 5	6.49
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-[[3-[(4E,7E)-deca-4,7-dienoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[3-[(4E,7E)-deca-4,7-dienoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 134737395) is (2S)-2-amino-3-[[3-[(4E,7E)-deca-4,7-dienoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[3-[(4E,7E)-deca-4,7-dienoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[3-[(4E,7E)-deca-4,7-dienoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CC/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-[[3-[(4E,7E)-deca-4,7-dienoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is ICABOPDRQSGDRA-IGSAALHKSA-N. The full InChI is InChI=1S/C32H52NO10P/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-31(35)43-28(26-41-44(38,39)42-27-29(33)32(36)37)25-40-30(34)23-21-19-17-10-8-6-4-2/h5-9,11-13,17,19,28-29H,3-4,10,14-16,18,20-27,33H2,1-2H3,(H,36,37)(H,38,39)/b7-5+,8-6+,11-9+,13-12+,19-17+/t28?,29-/m0/s1.

What are the key properties of (2S)-2-amino-3-[[3-[(4E,7E)-deca-4,7-dienoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[[3-[(4E,7E)-deca-4,7-dienoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 641.74 g/mol, XLogP of 6.49, 27 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[[3-[(4E,7E)-deca-4,7-dienoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 134737395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).