(2S)-2-amino-3-[[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C39H62NO10P — CID 134734867

About (2S)-2-amino-3-[[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 134734867) has the molecular formula C39H62NO10P and a molecular weight of 735.90 g/mol. Its IUPAC name is (2S)-2-amino-3-[[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 134734867
• Molecular Formula: C39H62NO10P
• Molecular Weight: 735.90 g/mol
• Exact Mass: 735.41
• IUPAC Name: (2S)-2-amino-3-[[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OC(COC(=O)CCCCCC/C=C/C/C=C/C/C=C/CC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C39H62NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-37(41)47-32-35(33-48-51(45,46)49-34-36(40)39(43)44)50-38(42)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5-8,10-14,16-19,21,35-36H,3-4,9,15,20,22-34,40H2,1-2H3,(H,43,44)(H,45,46)/b7-5+,8-6+,12-10+,13-11+,16-14+,19-17+,21-18+/t35?,36-/m0/s1
• InChIKey: HEWUEUKHSCXTBX-XCIHCDLZSA-N
• XLogP: 8.77
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 32
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.90
LogP ≤ 5	8.77
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-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 134734867) is (2S)-2-amino-3-[[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OC(COC(=O)CCCCCC/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-[[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is HEWUEUKHSCXTBX-XCIHCDLZSA-N. The full InChI is InChI=1S/C39H62NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-37(41)47-32-35(33-48-51(45,46)49-34-36(40)39(43)44)50-38(42)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5-8,10-14,16-19,21,35-36H,3-4,9,15,20,22-34,40H2,1-2H3,(H,43,44)(H,45,46)/b7-5+,8-6+,12-10+,13-11+,16-14+,19-17+,21-18+/t35?,36-/m0/s1.

What are the key properties of (2S)-2-amino-3-[[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 735.90 g/mol, XLogP of 8.77, 32 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-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 134734867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).