[1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E)-tetradeca-5,8,11-trienoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate

C36H57O10P — CID 134734802

About [1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E)-tetradeca-5,8,11-trienoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate

[1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E)-tetradeca-5,8,11-trienoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate (PubChem CID 134734802) has the molecular formula C36H57O10P and a molecular weight of 680.82 g/mol. Its IUPAC name is [1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E)-tetradeca-5,8,11-trienoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate.

Molecular Properties

• Compound Name: [1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E)-tetradeca-5,8,11-trienoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate
• PubChem CID: 134734802
• Molecular Formula: C36H57O10P
• Molecular Weight: 680.82 g/mol
• Exact Mass: 680.37
• IUPAC Name: [1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E)-tetradeca-5,8,11-trienoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate
• 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](O)CO
• InChI: InChI=1S/C36H57O10P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-36(40)46-34(32-45-47(41,42)44-30-33(38)29-37)31-43-35(39)27-25-23-21-19-17-14-12-10-8-6-4-2/h5-9,11-16,18-19,21,33-34,37-38H,3-4,10,17,20,22-32H2,1-2H3,(H,41,42)/b7-5+,8-6+,11-9+,14-12+,15-13+,18-16+,21-19+/t33-,34?/m0/s1
• InChIKey: HEKQIUFMWHMOHR-ZILJDYSXSA-N
• XLogP: 7.54
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 29
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.82
LogP ≤ 5	7.54
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 [1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E)-tetradeca-5,8,11-trienoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate?

The IUPAC name of [1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E)-tetradeca-5,8,11-trienoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate (CID 134734802) is [1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E)-tetradeca-5,8,11-trienoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate.

What is the SMILES notation for [1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E)-tetradeca-5,8,11-trienoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate?

The canonical SMILES for [1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E)-tetradeca-5,8,11-trienoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate 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](O)CO.

What is the InChIKey of [1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E)-tetradeca-5,8,11-trienoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate?

The InChIKey is HEKQIUFMWHMOHR-ZILJDYSXSA-N. The full InChI is InChI=1S/C36H57O10P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-36(40)46-34(32-45-47(41,42)44-30-33(38)29-37)31-43-35(39)27-25-23-21-19-17-14-12-10-8-6-4-2/h5-9,11-16,18-19,21,33-34,37-38H,3-4,10,17,20,22-32H2,1-2H3,(H,41,42)/b7-5+,8-6+,11-9+,14-12+,15-13+,18-16+,21-19+/t33-,34?/m0/s1.

What are the key properties of [1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E)-tetradeca-5,8,11-trienoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate?

[1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E)-tetradeca-5,8,11-trienoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate has a molecular weight of 680.82 g/mol, XLogP of 7.54, 29 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E)-tetradeca-5,8,11-trienoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate is sourced from PubChem (CID 134734802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).