magnesium;(2S)-2-azanidyl-6-azaniumylhexanoate;[(5S)-5-carboxyhexyl]azanium;(4Z,7Z,10S,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate;(3Z,6S,7E,9Z,11E,13S,15Z,18Z)-docosa-3,7,9,11,15,18-hexaene-6,13-diol

C57H93MgN3O10 — CID 160664685

IUPACmagnesium;(2S)-2-azanidyl-6-azaniumylhexanoate;[(5S)-5-carboxyhexyl]azanium;(4Z,7Z,10S,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate;(3Z,6S,7E,9Z,11E,13S,15Z,18Z)-docosa-3,7,9,11,15,18-hexaene-6,13-diol
SMILESCC/C=C\C[C@H](O)/C=C/C=C\C=C\[C@@H](O)C/C=C\C/C=C\CCC.CC/C=C\C[C@H](O)/C=C/C=C\C=C\[C@@H](O)C/C=C\C/C=C\CCC(=O)[O-].[CH2-][C@@H](CCCC[NH3+])C(=O)O.[Mg+2].[NH-][C@@H](CCCC[NH3+])C(=O)[O-]
InChIInChI=1S/C22H32O4.C22H34O2.C7H14NO2.C6H13N2O2.Mg/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26;1-3-5-7-8-9-10-14-18-22(24)20-16-12-11-15-19-21(23)17-13-6-4-2;1-6(7(9)10)4-2-3-5-8;7-4-2-1-3-5(8)6(9)10;/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26);6-8,10-16,19-24H,3-5,9,17-18H2,1-2H3;6H,1-5,8H2,(H,9,10);5,8H,1-4,7H2,(H,9,10);/q;;2*-1;+2/b7-5-,9-8-,10-3-,11-6-,17-12+,18-13+;8-7-,12-11-,13-6-,14-10-,19-15+,20-16+;;;/t20-,21-;21-,22-;6-;5-;/m0000./s1
InChIKeyFHFXBJBRSXIZQS-ANUBAXHLSA-N
MW1004.69 g/mol
LogP6.70
Rot. Bonds37

About magnesium;(2S)-2-azanidyl-6-azaniumylhexanoate;[(5S)-5-carboxyhexyl]azanium;(4Z,7Z,10S,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate;(3Z,6S,7E,9Z,11E,13S,15Z,18Z)-docosa-3,7,9,11,15,18-hexaene-6,13-diol

magnesium;(2S)-2-azanidyl-6-azaniumylhexanoate;[(5S)-5-carboxyhexyl]azanium;(4Z,7Z,10S,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate;(3Z,6S,7E,9Z,11E,13S,15Z,18Z)-docosa-3,7,9,11,15,18-hexaene-6,13-diol (PubChem CID 160664685) has the molecular formula C57H93MgN3O10 and a molecular weight of 1004.69 g/mol. Its IUPAC name is magnesium;(2S)-2-azanidyl-6-azaniumylhexanoate;[(5S)-5-carboxyhexyl]azanium;(4Z,7Z,10S,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate;(3Z,6S,7E,9Z,11E,13S,15Z,18Z)-docosa-3,7,9,11,15,18-hexaene-6,13-diol.

Molecular Properties

Compound Namemagnesium;(2S)-2-azanidyl-6-azaniumylhexanoate;[(5S)-5-carboxyhexyl]azanium;(4Z,7Z,10S,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate;(3Z,6S,7E,9Z,11E,13S,15Z,18Z)-docosa-3,7,9,11,15,18-hexaene-6,13-diol
PubChem CID160664685
Molecular FormulaC57H93MgN3O10
Molecular Weight1004.69 g/mol
Exact Mass1003.67
IUPAC Namemagnesium;(2S)-2-azanidyl-6-azaniumylhexanoate;[(5S)-5-carboxyhexyl]azanium;(4Z,7Z,10S,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate;(3Z,6S,7E,9Z,11E,13S,15Z,18Z)-docosa-3,7,9,11,15,18-hexaene-6,13-diol
SMILESCC/C=C\C[C@H](O)/C=C/C=C\C=C\[C@@H](O)C/C=C\C/C=C\CCC.CC/C=C\C[C@H](O)/C=C/C=C\C=C\[C@@H](O)C/C=C\C/C=C\CCC(=O)[O-].[CH2-][C@@H](CCCC[NH3+])C(=O)O.[Mg+2].[NH-][C@@H](CCCC[NH3+])C(=O)[O-]
InChIInChI=1S/C22H32O4.C22H34O2.C7H14NO2.C6H13N2O2.Mg/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26;1-3-5-7-8-9-10-14-18-22(24)20-16-12-11-15-19-21(23)17-13-6-4-2;1-6(7(9)10)4-2-3-5-8;7-4-2-1-3-5(8)6(9)10;/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26);6-8,10-16,19-24H,3-5,9,17-18H2,1-2H3;6H,1-5,8H2,(H,9,10);5,8H,1-4,7H2,(H,9,10);/q;;2*-1;+2/b7-5-,9-8-,10-3-,11-6-,17-12+,18-13+;8-7-,12-11-,13-6-,14-10-,19-15+,20-16+;;;/t20-,21-;21-,22-;6-;5-;/m0000./s1
InChIKeyFHFXBJBRSXIZQS-ANUBAXHLSA-N
XLogP6.70
TPSA277.56 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds37
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001004.69
LogP ≤ 56.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze magnesium;(2S)-2-azanidyl-6-azaniumylhexanoate;[(5S)-5-carboxyhexyl]azanium;(4Z,7Z,10S,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate;(3Z,6S,7E,9Z,11E,13S,15Z,18Z)-docosa-3,7,9,11,15,18-hexaene-6,13-diol with MolForge

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Related Compounds

magnesium;(2S)-2-azanidyl-6-azaniumylhexanoate;(2S)-6-azaniumyl-2-methanidylhexanoate;(4Z,7Z,10S,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate;(3Z,6S,7E,9Z,11E,13S,15Z,18Z)-docosa-3,7,9,11,15,18-hexaene-6,13-diol
CID 160591865
(4Z,7S,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-4,8,10,13,15,19-hexaenoate
CID 146681088
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
magnesium;(2S)-2-azanidylpropanoate;(2S)-6-azaniumyl-2-methanidylhexanoate;(5S,6E,8Z,11Z,14Z,16E,18S)-5,18-dihydroxyicosa-6,8,11,14,16-pentaenoate;(3S,4E,6Z,9Z,12Z,14E,16S)-icosa-4,6,9,12,14-pentaene-3,16-diol
CID 161064302
(7R,14S)-7,14-dihydroxydocosa-4,8,10,12,16,19-hexaenoic acid
CID 123964857
(10R,17R)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoic acid
CID 123907385
(4Z,7S,10Z,12E,14S,16Z,19Z)-7,14-dihydroxydocosa-4,8,10,12,16,19-hexaenoic acid
CID 173048794
[(5S)-5-amino-6-[[(1S)-5-azaniumyl-1-carboxypentyl]amino]-6-oxohexyl]azanium;(4Z,7S,8E,10Z,12E,14E,16R,17S,19Z)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoate
CID 160642245
(4Z,7S,8E,10Z,12Z,15Z,18Z)-7-hydroxyhenicosa-4,8,10,12,15,18-hexaenoic acid
CID 89037704
sodium (14Z,17Z,20Z,23Z,25E,27S,29Z)-27-hydroxydotriaconta-14,17,20,23,25,29-hexaenoate
CID 153310855
(3Z,6S,7E,9Z,12Z,14E,16S,18Z)-docosa-3,7,9,12,14,18-hexaene-6,16-diol
CID 87522953
(4Z,7Z,10Z,12E,14R,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoic acid
CID 52921999

Frequently Asked Questions

What is the IUPAC name of magnesium;(2S)-2-azanidyl-6-azaniumylhexanoate;[(5S)-5-carboxyhexyl]azanium;(4Z,7Z,10S,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate;(3Z,6S,7E,9Z,11E,13S,15Z,18Z)-docosa-3,7,9,11,15,18-hexaene-6,13-diol?
The IUPAC name of magnesium;(2S)-2-azanidyl-6-azaniumylhexanoate;[(5S)-5-carboxyhexyl]azanium;(4Z,7Z,10S,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate;(3Z,6S,7E,9Z,11E,13S,15Z,18Z)-docosa-3,7,9,11,15,18-hexaene-6,13-diol (CID 160664685) is magnesium;(2S)-2-azanidyl-6-azaniumylhexanoate;[(5S)-5-carboxyhexyl]azanium;(4Z,7Z,10S,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate;(3Z,6S,7E,9Z,11E,13S,15Z,18Z)-docosa-3,7,9,11,15,18-hexaene-6,13-diol.
What is the SMILES notation for magnesium;(2S)-2-azanidyl-6-azaniumylhexanoate;[(5S)-5-carboxyhexyl]azanium;(4Z,7Z,10S,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate;(3Z,6S,7E,9Z,11E,13S,15Z,18Z)-docosa-3,7,9,11,15,18-hexaene-6,13-diol?
The canonical SMILES for magnesium;(2S)-2-azanidyl-6-azaniumylhexanoate;[(5S)-5-carboxyhexyl]azanium;(4Z,7Z,10S,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate;(3Z,6S,7E,9Z,11E,13S,15Z,18Z)-docosa-3,7,9,11,15,18-hexaene-6,13-diol is CC/C=C\C[C@H](O)/C=C/C=C\C=C\[C@@H](O)C/C=C\C/C=C\CCC.CC/C=C\C[C@H](O)/C=C/C=C\C=C\[C@@H](O)C/C=C\C/C=C\CCC(=O)[O-].[CH2-][C@@H](CCCC[NH3+])C(=O)O.[Mg+2].[NH-][C@@H](CCCC[NH3+])C(=O)[O-].
What is the InChIKey of magnesium;(2S)-2-azanidyl-6-azaniumylhexanoate;[(5S)-5-carboxyhexyl]azanium;(4Z,7Z,10S,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate;(3Z,6S,7E,9Z,11E,13S,15Z,18Z)-docosa-3,7,9,11,15,18-hexaene-6,13-diol?
The InChIKey is FHFXBJBRSXIZQS-ANUBAXHLSA-N. The full InChI is InChI=1S/C22H32O4.C22H34O2.C7H14NO2.C6H13N2O2.Mg/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26;1-3-5-7-8-9-10-14-18-22(24)20-16-12-11-15-19-21(23)17-13-6-4-2;1-6(7(9)10)4-2-3-5-8;7-4-2-1-3-5(8)6(9)10;/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26);6-8,10-16,19-24H,3-5,9,17-18H2,1-2H3;6H,1-5,8H2,(H,9,10);5,8H,1-4,7H2,(H,9,10);/q;;2*-1;+2/b7-5-,9-8-,10-3-,11-6-,17-12+,18-13+;8-7-,12-11-,13-6-,14-10-,19-15+,20-16+;;;/t20-,21-;21-,22-;6-;5-;/m0000./s1.
What are the key properties of magnesium;(2S)-2-azanidyl-6-azaniumylhexanoate;[(5S)-5-carboxyhexyl]azanium;(4Z,7Z,10S,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate;(3Z,6S,7E,9Z,11E,13S,15Z,18Z)-docosa-3,7,9,11,15,18-hexaene-6,13-diol?
magnesium;(2S)-2-azanidyl-6-azaniumylhexanoate;[(5S)-5-carboxyhexyl]azanium;(4Z,7Z,10S,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate;(3Z,6S,7E,9Z,11E,13S,15Z,18Z)-docosa-3,7,9,11,15,18-hexaene-6,13-diol has a molecular weight of 1004.69 g/mol, XLogP of 6.70, 37 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;(2S)-2-azanidyl-6-azaniumylhexanoate;[(5S)-5-carboxyhexyl]azanium;(4Z,7Z,10S,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate;(3Z,6S,7E,9Z,11E,13S,15Z,18Z)-docosa-3,7,9,11,15,18-hexaene-6,13-diol is sourced from PubChem (CID 160664685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).