NP-MRD: Showing NP-Card for 131-hydroxy-magnesium-protoporphyrin IX 13-monomethyl ester (NP0334301)

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Record Information

Version

2.0

Created at

2024-09-09 23:03:54 UTC

Updated at

2024-09-09 23:03:54 UTC

NP-MRD ID

NP0334301

Secondary Accession Numbers

None

Natural Product Identification

Common Name

131-hydroxy-magnesium-protoporphyrin IX 13-monomethyl ester

Description

131-Hydroxy-magnesium-protoporphyrin ix 13-monomethyl ester is a member of the class of compounds known as metalloporphyrins. Metalloporphyrins are polycyclic compounds containing a porphyrin moiety and a metal atom. 131-Hydroxy-magnesium-protoporphyrin ix 13-monomethyl ester is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 131-Hydroxy-magnesium-protoporphyrin ix 13-monomethyl ester can be found in a number of food items such as lambsquarters, wheat, sweet basil, and towel gourd, which makes 131-hydroxy-magnesium-protoporphyrin ix 13-monomethyl ester a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05252301362D          

 49 52  0  0  0  0            999 V2000
   -3.1422   -2.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    3.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5946   -2.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548    1.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    2.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5103    0.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046    2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641   -2.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -0.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    2.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427    0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3624    0.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393    1.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044   -2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588    2.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558   -1.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243   -1.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818    0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    1.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690   -0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    1.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9786   -2.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1776    1.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297    1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   -0.8857    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8926    0.8706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501   -0.8709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    0.8567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425    2.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4994   -1.8684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2723   -3.2792    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.4752    1.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951    0.4799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5661   -4.0502    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    0.0126   -2.8744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805   -0.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045    2.8746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    0.0309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 44  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 33  1  0  0  0  0
 12 46  1  0  0  0  0
 12 24  2  0  0  0  0
 12 25  1  0  0  0  0
 13 47  1  0  0  0  0
 13 26  1  0  0  0  0
 13 28  2  0  0  0  0
 14 48  1  0  0  0  0
 14 27  2  0  0  0  0
 14 29  1  0  0  0  0
 15 49  1  0  0  0  0
 15 30  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  2  0  0  0  0
 17 24  1  0  0  0  0
 18 22  1  0  0  0  0
 18 26  2  0  0  0  0
 19 23  2  0  0  0  0
 19 25  1  0  0  0  0
 20 27  1  0  0  0  0
 20 35  2  0  0  0  0
 21 28  1  0  0  0  0
 22 29  2  0  0  0  0
 23 30  1  0  0  0  0
 24 36  1  0  0  0  0
 25 38  2  0  0  0  0
 26 37  1  0  0  0  0
 27 39  1  0  0  0  0
 28 36  1  0  0  0  0
 29 37  1  0  0  0  0
 30 38  1  0  0  0  0
 31 35  1  0  0  0  0
 31 39  2  0  0  0  0
 32 35  1  0  0  0  0
 32 40  1  0  0  0  0
 33 41  2  0  0  0  0
 33 42  1  0  0  0  0
 34 43  2  0  0  0  0
 34 44  1  0  0  0  0
M  CHG  3  36  -1  42  -1  45   2
M  END


  Mrv2104 05252301362D          

 49 52  0  0  0  0            999 V2000
   -3.1422   -2.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    3.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5946   -2.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548    1.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    2.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5103    0.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046    2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641   -2.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -0.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    2.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427    0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3624    0.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393    1.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044   -2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588    2.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558   -1.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243   -1.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818    0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    1.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690   -0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    1.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9786   -2.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1776    1.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297    1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   -0.8857    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8926    0.8706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501   -0.8709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    0.8567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425    2.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4994   -1.8684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2723   -3.2792    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.4752    1.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951    0.4799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5661   -4.0502    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    0.0126   -2.8744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805   -0.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045    2.8746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    0.0309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 44  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 33  1  0  0  0  0
 12 46  1  0  0  0  0
 12 24  2  0  0  0  0
 12 25  1  0  0  0  0
 13 47  1  0  0  0  0
 13 26  1  0  0  0  0
 13 28  2  0  0  0  0
 14 48  1  0  0  0  0
 14 27  2  0  0  0  0
 14 29  1  0  0  0  0
 15 49  1  0  0  0  0
 15 30  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  2  0  0  0  0
 17 24  1  0  0  0  0
 18 22  1  0  0  0  0
 18 26  2  0  0  0  0
 19 23  2  0  0  0  0
 19 25  1  0  0  0  0
 20 27  1  0  0  0  0
 20 35  2  0  0  0  0
 21 28  1  0  0  0  0
 22 29  2  0  0  0  0
 23 30  1  0  0  0  0
 24 36  1  0  0  0  0
 25 38  2  0  0  0  0
 26 37  1  0  0  0  0
 27 39  1  0  0  0  0
 28 36  1  0  0  0  0
 29 37  1  0  0  0  0
 30 38  1  0  0  0  0
 31 35  1  0  0  0  0
 31 39  2  0  0  0  0
 32 35  1  0  0  0  0
 32 40  1  0  0  0  0
 33 41  2  0  0  0  0
 33 42  1  0  0  0  0
 34 43  2  0  0  0  0
 34 44  1  0  0  0  0
M  CHG  3  36  -1  42  -1  45   2
M  END
> <DATABASE_ID>
NP0334301

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Mg++].[H]\C-1=C2\[N-]\C(=C([H])/C3=N/C(=C([H])\C4=N\C(=C([H])/C5=C(C=C)C(C)=C-1N5)\C(C)=C4C(O)CC(=O)OC)/C(CCC([O-])=O)=C3C)C(C)=C2C=C

> <INCHI_IDENTIFIER>
InChI=1/C35H36N4O5.Mg/c1-8-21-17(3)24-12-25-19(5)23(10-11-33(41)42)30(38-25)15-31-35(32(40)16-34(43)44-7)20(6)27(39-31)14-29-22(9-2)18(4)26(37-29)13-28(21)36-24;/h8-9,12-15,32,40H,1-2,10-11,16H2,3-7H3,(H3,36,37,38,39,41,42);/q;+2/p-2/b24-12-,25-12-,26-13-,27-14-,28-13-,29-14-,30-15-,31-15-;

> <INCHI_KEY>
YXGNNGXHJXMTIU-JXBSUKTBNA-L

> <FORMULA>
C35H34MgN4O5

> <MOLECULAR_WEIGHT>
614.985

> <EXACT_MASS>
614.23796191

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
67.48329739292545

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
magnesium(2+) 14-(2-carboxylatoethyl)-5,20-diethenyl-10-(1-hydroxy-3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11(23),12,14,16(22),17,19-undecaen-21-ide

> <JCHEM_LOGP>
6.184669357797691

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.100978186764998

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6206534616193764

> <JCHEM_PKA_STRONGEST_BASIC>
4.881615924343369

> <JCHEM_POLAR_SURFACE_AREA>
141.11999999999998

> <JCHEM_REFRACTIVITY>
181.38960000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
magnesium(2+) 14-(2-carboxylatoethyl)-5,20-diethenyl-10-(1-hydroxy-3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11(23),12,14,16(22),17,19-undecaen-21-ide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0      -5.865  -4.525   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.819   6.257   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.977  -5.375   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.329   2.878   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.080  -5.317   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.975   5.372   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.286   1.133   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.332  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.995   5.263   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.358  -2.998   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.906  -4.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.021  -3.826   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.837  -0.088   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.009   3.826   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.813   0.033   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.276   1.858   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.766  -3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.807   2.645   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.808  -3.801   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.741   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.814  -2.821   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.723   3.748   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.837  -2.754   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.352  -3.072   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.326  -3.104   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.139   1.339   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.327   3.127   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.115  -1.393   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.351   3.104   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.114  -1.284   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.036   1.393   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.310   3.057   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.427  -4.682   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.798   2.095   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.789   2.821   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      -1.583  -1.653   0.000  0.00  0.00           N-1
HETATM   37  N   UNK     0      -1.666   1.625   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0       1.587  -1.626   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0       1.613   1.599   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0       5.866   4.494   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       8.399  -3.488   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       7.975  -6.121   0.000  0.00  0.00           O-1
HETATM   43  O   UNK     0       8.354   3.531   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       8.764   0.896   0.000  0.00  0.00           O+0
HETATM   45 Mg   UNK     0       8.523  -7.560   0.000  0.00  0.00          Mg+2
HETATM   46  H   UNK     0       0.023  -5.366   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.377  -0.127   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.008   5.366   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.353   0.058   0.000  0.00  0.00           H+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3   17                                                            
CONECT    4   18                                                            
CONECT    5   19                                                            
CONECT    6   20                                                            
CONECT    7   44                                                            
CONECT    8    1   21                                                       
CONECT    9    2   22                                                       
CONECT   10   11   23                                                       
CONECT   11   10   33                                                       
CONECT   12   46   24   25                                                  
CONECT   13   47   26   28                                                  
CONECT   14   48   27   29                                                  
CONECT   15   49   30   31                                                  
CONECT   16   32   34                                                       
CONECT   17    3   21   24                                                  
CONECT   18    4   22   26                                                  
CONECT   19    5   23   25                                                  
CONECT   20    6   27   35                                                  
CONECT   21    8   17   28                                                  
CONECT   22    9   18   29                                                  
CONECT   23   10   19   30                                                  
CONECT   24   12   17   36                                                  
CONECT   25   12   19   38                                                  
CONECT   26   13   18   37                                                  
CONECT   27   14   20   39                                                  
CONECT   28   13   21   36                                                  
CONECT   29   14   22   37                                                  
CONECT   30   15   23   38                                                  
CONECT   31   15   35   39                                                  
CONECT   32   16   35   40                                                  
CONECT   33   11   41   42                                                  
CONECT   34   16   43   44                                                  
CONECT   35   20   31   32                                                  
CONECT   36   24   28                                                       
CONECT   37   26   29                                                       
CONECT   38   25   30                                                       
CONECT   39   27   31                                                       
CONECT   40   32                                                            
CONECT   41   33                                                            
CONECT   42   33                                                            
CONECT   43   34                                                            
CONECT   44    7   34                                                       
CONECT   46   12                                                            
CONECT   47   13                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₃₄MgN₄O₅

Average Mass

614.9850 Da

Monoisotopic Mass

614.23796 Da

IUPAC Name

magnesium(2+) 14-(2-carboxylatoethyl)-5,20-diethenyl-10-(1-hydroxy-3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11(23),12,14,16(22),17,19-undecaen-21-ide

Traditional Name

CAS Registry Number

Not Available

SMILES

[Mg++].[H]\C-1=C2\[N-]\C(=C([H])/C3=N/C(=C([H])\C4=N\C(=C([H])/C5=C(C=C)C(C)=C-1N5)\C(C)=C4C(O)CC(=O)OC)/C(CCC([O-])=O)=C3C)C(C)=C2C=C

InChI Identifier

InChI=1/C35H36N4O5.Mg/c1-8-21-17(3)24-12-25-19(5)23(10-11-33(41)42)30(38-25)15-31-35(32(40)16-34(43)44-7)20(6)27(39-31)14-29-22(9-2)18(4)26(37-29)13-28(21)36-24;/h8-9,12-15,32,40H,1-2,10-11,16H2,3-7H3,(H3,36,37,38,39,41,42);/q;+2/p-2/b24-12-,25-12-,26-13-,27-14-,28-13-,29-14-,30-15-,31-15-;

InChI Key

YXGNNGXHJXMTIU-JXBSUKTBNA-L

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.18	ChemAxon
pKa (Strongest Acidic)	3.62	ChemAxon
pKa (Strongest Basic)	4.88	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	141.12 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	181.39 m³·mol⁻¹	ChemAxon
Polarizability	67.48 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 131-hydroxy-magnesium-protoporphyrin IX 13-monomethyl ester (NP0334301)

MOL for NP0334301 (131-hydroxy-magnesium-protoporphyrin IX 13-monomethyl ester)

3D MOL for NP0334301 (131-hydroxy-magnesium-protoporphyrin IX 13-monomethyl ester)

3D SDF for NP0334301 (131-hydroxy-magnesium-protoporphyrin IX 13-monomethyl ester)

3D-SDF for NP0334301 (131-hydroxy-magnesium-protoporphyrin IX 13-monomethyl ester)

PDB for NP0334301 (131-hydroxy-magnesium-protoporphyrin IX 13-monomethyl ester)

3D PDB for NP0334301 (131-hydroxy-magnesium-protoporphyrin IX 13-monomethyl ester)

SMILES for NP0334301 (131-hydroxy-magnesium-protoporphyrin IX 13-monomethyl ester)

INCHI for NP0334301 (131-hydroxy-magnesium-protoporphyrin IX 13-monomethyl ester)

Structure for NP0334301 (131-hydroxy-magnesium-protoporphyrin IX 13-monomethyl ester)

3D Structure for NP0334301 (131-hydroxy-magnesium-protoporphyrin IX 13-monomethyl ester)