magnesium;bis((2S)-2-amino-6-azaniumylhexanoate);(3Z,6R,7E,9Z,11E,13E,15R,16S,18Z)-docosa-3,7,9,11,13,18-hexaene-6,15,16-triol;(4Z,7S,8R,9E,11E,13Z,15E,17R,19Z)-7,8,17-trihydroxydocosa-4,9,11,13,15,19-hexaenoic acid

C56H94MgN4O12+2 — CID 158130140

About magnesium;bis((2S)-2-amino-6-azaniumylhexanoate);(3Z,6R,7E,9Z,11E,13E,15R,16S,18Z)-docosa-3,7,9,11,13,18-hexaene-6,15,16-triol;(4Z,7S,8R,9E,11E,13Z,15E,17R,19Z)-7,8,17-trihydroxydocosa-4,9,11,13,15,19-hexaenoic acid

magnesium;bis((2S)-2-amino-6-azaniumylhexanoate);(3Z,6R,7E,9Z,11E,13E,15R,16S,18Z)-docosa-3,7,9,11,13,18-hexaene-6,15,16-triol;(4Z,7S,8R,9E,11E,13Z,15E,17R,19Z)-7,8,17-trihydroxydocosa-4,9,11,13,15,19-hexaenoic acid (PubChem CID 158130140) has the molecular formula C56H94MgN4O12+2 and a molecular weight of 1039.69 g/mol. Its IUPAC name is magnesium;bis((2S)-2-amino-6-azaniumylhexanoate);(3Z,6R,7E,9Z,11E,13E,15R,16S,18Z)-docosa-3,7,9,11,13,18-hexaene-6,15,16-triol;(4Z,7S,8R,9E,11E,13Z,15E,17R,19Z)-7,8,17-trihydroxydocosa-4,9,11,13,15,19-hexaenoic acid.

Molecular Properties

• Compound Name: magnesium;bis((2S)-2-amino-6-azaniumylhexanoate);(3Z,6R,7E,9Z,11E,13E,15R,16S,18Z)-docosa-3,7,9,11,13,18-hexaene-6,15,16-triol;(4Z,7S,8R,9E,11E,13Z,15E,17R,19Z)-7,8,17-trihydroxydocosa-4,9,11,13,15,19-hexaenoic acid
• PubChem CID: 158130140
• Molecular Formula: C56H94MgN4O12+2
• Molecular Weight: 1039.69 g/mol
• Exact Mass: 1038.67
• IUPAC Name: magnesium;bis((2S)-2-amino-6-azaniumylhexanoate);(3Z,6R,7E,9Z,11E,13E,15R,16S,18Z)-docosa-3,7,9,11,13,18-hexaene-6,15,16-triol;(4Z,7S,8R,9E,11E,13Z,15E,17R,19Z)-7,8,17-trihydroxydocosa-4,9,11,13,15,19-hexaenoic acid
• SMILES: CC/C=C\C[C@@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)C/C=C\CCC.CC/C=C\C[C@@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)C/C=C\CCC(=O)O.N[C@@H](CCCC[NH3+])C(=O)[O-].N[C@@H](CCCC[NH3+])C(=O)[O-].[Mg+2]
• InChI: InChI=1S/C22H32O5.C22H34O3.2C6H14N2O2.Mg/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27;1-3-5-7-14-18-21(24)22(25)19-15-11-9-8-10-13-17-20(23)16-12-6-4-2;2*7-4-2-1-3-5(8)6(9)10;/h3-12,15-16,19-21,23-25H,2,13-14,17-18H2,1H3,(H,26,27);6-15,17,19-25H,3-5,16,18H2,1-2H3;2*5H,1-4,7-8H2,(H,9,10);/q;;;;+2/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+;10-8-,11-9+,12-6-,14-7-,17-13+,19-15+;;;/t19-,20-,21+;20-,21+,22-;2*5-;/m1100./s1
• InChIKey: FSRCTDLTXAOAMB-VGRKLOMZSA-N
• XLogP: 2.43
• TPSA: 346.26 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 37
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.69
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium;bis((2S)-2-amino-6-azaniumylhexanoate);(3Z,6R,7E,9Z,11E,13E,15R,16S,18Z)-docosa-3,7,9,11,13,18-hexaene-6,15,16-triol;(4Z,7S,8R,9E,11E,13Z,15E,17R,19Z)-7,8,17-trihydroxydocosa-4,9,11,13,15,19-hexaenoic acid?

The IUPAC name of magnesium;bis((2S)-2-amino-6-azaniumylhexanoate);(3Z,6R,7E,9Z,11E,13E,15R,16S,18Z)-docosa-3,7,9,11,13,18-hexaene-6,15,16-triol;(4Z,7S,8R,9E,11E,13Z,15E,17R,19Z)-7,8,17-trihydroxydocosa-4,9,11,13,15,19-hexaenoic acid (CID 158130140) is magnesium;bis((2S)-2-amino-6-azaniumylhexanoate);(3Z,6R,7E,9Z,11E,13E,15R,16S,18Z)-docosa-3,7,9,11,13,18-hexaene-6,15,16-triol;(4Z,7S,8R,9E,11E,13Z,15E,17R,19Z)-7,8,17-trihydroxydocosa-4,9,11,13,15,19-hexaenoic acid.

What is the SMILES notation for magnesium;bis((2S)-2-amino-6-azaniumylhexanoate);(3Z,6R,7E,9Z,11E,13E,15R,16S,18Z)-docosa-3,7,9,11,13,18-hexaene-6,15,16-triol;(4Z,7S,8R,9E,11E,13Z,15E,17R,19Z)-7,8,17-trihydroxydocosa-4,9,11,13,15,19-hexaenoic acid?

The canonical SMILES for magnesium;bis((2S)-2-amino-6-azaniumylhexanoate);(3Z,6R,7E,9Z,11E,13E,15R,16S,18Z)-docosa-3,7,9,11,13,18-hexaene-6,15,16-triol;(4Z,7S,8R,9E,11E,13Z,15E,17R,19Z)-7,8,17-trihydroxydocosa-4,9,11,13,15,19-hexaenoic acid is CC/C=C\C[C@@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)C/C=C\CCC.CC/C=C\C[C@@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)C/C=C\CCC(=O)O.N[C@@H](CCCC[NH3+])C(=O)[O-].N[C@@H](CCCC[NH3+])C(=O)[O-].[Mg+2].

What is the InChIKey of magnesium;bis((2S)-2-amino-6-azaniumylhexanoate);(3Z,6R,7E,9Z,11E,13E,15R,16S,18Z)-docosa-3,7,9,11,13,18-hexaene-6,15,16-triol;(4Z,7S,8R,9E,11E,13Z,15E,17R,19Z)-7,8,17-trihydroxydocosa-4,9,11,13,15,19-hexaenoic acid?

The InChIKey is FSRCTDLTXAOAMB-VGRKLOMZSA-N. The full InChI is InChI=1S/C22H32O5.C22H34O3.2C6H14N2O2.Mg/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27;1-3-5-7-14-18-21(24)22(25)19-15-11-9-8-10-13-17-20(23)16-12-6-4-2;2*7-4-2-1-3-5(8)6(9)10;/h3-12,15-16,19-21,23-25H,2,13-14,17-18H2,1H3,(H,26,27);6-15,17,19-25H,3-5,16,18H2,1-2H3;2*5H,1-4,7-8H2,(H,9,10);/q;;;;+2/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+;10-8-,11-9+,12-6-,14-7-,17-13+,19-15+;;;/t19-,20-,21+;20-,21+,22-;2*5-;/m1100./s1.

What are the key properties of magnesium;bis((2S)-2-amino-6-azaniumylhexanoate);(3Z,6R,7E,9Z,11E,13E,15R,16S,18Z)-docosa-3,7,9,11,13,18-hexaene-6,15,16-triol;(4Z,7S,8R,9E,11E,13Z,15E,17R,19Z)-7,8,17-trihydroxydocosa-4,9,11,13,15,19-hexaenoic acid?

magnesium;bis((2S)-2-amino-6-azaniumylhexanoate);(3Z,6R,7E,9Z,11E,13E,15R,16S,18Z)-docosa-3,7,9,11,13,18-hexaene-6,15,16-triol;(4Z,7S,8R,9E,11E,13Z,15E,17R,19Z)-7,8,17-trihydroxydocosa-4,9,11,13,15,19-hexaenoic acid has a molecular weight of 1039.69 g/mol, XLogP of 2.43, 37 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;bis((2S)-2-amino-6-azaniumylhexanoate);(3Z,6R,7E,9Z,11E,13E,15R,16S,18Z)-docosa-3,7,9,11,13,18-hexaene-6,15,16-triol;(4Z,7S,8R,9E,11E,13Z,15E,17R,19Z)-7,8,17-trihydroxydocosa-4,9,11,13,15,19-hexaenoic acid is sourced from PubChem (CID 158130140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).