(2S)-2-amino-3-[[(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C44H76NO12P — CID 156985025

About (2S)-2-amino-3-[[(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 156985025) has the molecular formula C44H76NO12P and a molecular weight of 842.06 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 156985025
• Molecular Formula: C44H76NO12P
• Molecular Weight: 842.06 g/mol
• Exact Mass: 841.51
• IUPAC Name: (2S)-2-amino-3-[[(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CC(O)C(O)CCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C44H76NO12P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-33-43(49)57-38(36-55-58(52,53)56-37-39(45)44(50)51)35-54-42(48)34-30-32-41(47)40(46)31-28-26-24-22-20-16-14-12-10-8-6-4-2/h11-14,17-18,20,22,26,28,38-41,46-47H,3-10,15-16,19,21,23-25,27,29-37,45H2,1-2H3,(H,50,51)(H,52,53)/b13-11-,14-12-,18-17-,22-20-,28-26-/t38-,39+,40?,41?/m1/s1
• InChIKey: KRIXCBYHQHVBCK-XGZGSPAZSA-N
• XLogP: 9.11
• TPSA: 212.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 39
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.06
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 156985025) is (2S)-2-amino-3-[[(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCCC/C=C\C/C=C\C/C=C\CC(O)C(O)CCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of (2S)-2-amino-3-[[(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is KRIXCBYHQHVBCK-XGZGSPAZSA-N. The full InChI is InChI=1S/C44H76NO12P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-33-43(49)57-38(36-55-58(52,53)56-37-39(45)44(50)51)35-54-42(48)34-30-32-41(47)40(46)31-28-26-24-22-20-16-14-12-10-8-6-4-2/h11-14,17-18,20,22,26,28,38-41,46-47H,3-10,15-16,19,21,23-25,27,29-37,45H2,1-2H3,(H,50,51)(H,52,53)/b13-11-,14-12-,18-17-,22-20-,28-26-/t38-,39+,40?,41?/m1/s1.

What are the key properties of (2S)-2-amino-3-[[(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[[(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 842.06 g/mol, XLogP of 9.11, 39 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[[(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 156985025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).