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Showing NP-Card for 131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester (NP0334302)

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Record Information
Version2.0
Created at2024-09-09 23:04:09 UTC
Updated at2024-09-09 23:04:09 UTC
NP-MRD IDNP0334302
Secondary Accession NumbersNone
Natural Product Identification
Common Name131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester
Description131-Oxo-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-Oxo-magnesium-protoporphyrin ix 13-monomethyl ester is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 131-Oxo-magnesium-protoporphyrin ix 13-monomethyl ester can be found in a number of food items such as cauliflower, winter savory, butternut, and watermelon, which makes 131-oxo-magnesium-protoporphyrin ix 13-monomethyl ester a potential biomarker for the consumption of these food products.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334302 (131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester)


  Mrv1533007131514082D          

 45 48  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  5  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
  8  1  2  0  0  0  0
  9  2  2  0  0  0  0
 11 10  1  0  0  0  0
 17  3  1  0  0  0  0
 18  4  1  0  0  0  0
 19  5  1  0  0  0  0
 20  6  1  0  0  0  0
 21  8  1  0  0  0  0
 21 17  2  0  0  0  0
 22  9  1  0  0  0  0
 22 18  1  0  0  0  0
 23 10  1  0  0  0  0
 23 19  2  0  0  0  0
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 25 19  1  0  0  0  0
 26 13  1  0  0  0  0
 26 18  2  0  0  0  0
 27 14  2  0  0  0  0
 27 20  1  0  0  0  0
 28 13  2  0  0  0  0
 28 21  1  0  0  0  0
 29 14  1  0  0  0  0
 29 22  2  0  0  0  0
 30 15  2  0  0  0  0
 30 23  1  0  0  0  0
 31 15  1  0  0  0  0
 32 16  1  0  0  0  0
 33 11  1  0  0  0  0
 34 16  1  0  0  0  0
 35 20  2  0  0  0  0
 35 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36 24  1  0  0  0  0
 36 28  1  0  0  0  0
 37 26  1  0  0  0  0
 37 29  1  0  0  0  0
 38 25  2  0  0  0  0
 38 30  1  0  0  0  0
 39 27  1  0  0  0  0
 39 31  2  0  0  0  0
 40 32  2  0  0  0  0
 41 33  2  0  0  0  0
 42 33  1  0  0  0  0
 43 34  2  0  0  0  0
 44  7  1  0  0  0  0
 44 34  1  0  0  0  0
M  CHG  4  36  -1  37  -1  42  -1  45   2
M  END
Download

3D MOL for NP0334302 (131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester)

Download
3D SDF for NP0334302 (131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester)

  Mrv1533007131514082D          

 45 48  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  5  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
  8  1  2  0  0  0  0
  9  2  2  0  0  0  0
 11 10  1  0  0  0  0
 17  3  1  0  0  0  0
 18  4  1  0  0  0  0
 19  5  1  0  0  0  0
 20  6  1  0  0  0  0
 21  8  1  0  0  0  0
 21 17  2  0  0  0  0
 22  9  1  0  0  0  0
 22 18  1  0  0  0  0
 23 10  1  0  0  0  0
 23 19  2  0  0  0  0
 24 12  2  0  0  0  0
 24 17  1  0  0  0  0
 25 12  1  0  0  0  0
 25 19  1  0  0  0  0
 26 13  1  0  0  0  0
 26 18  2  0  0  0  0
 27 14  2  0  0  0  0
 27 20  1  0  0  0  0
 28 13  2  0  0  0  0
 28 21  1  0  0  0  0
 29 14  1  0  0  0  0
 29 22  2  0  0  0  0
 30 15  2  0  0  0  0
 30 23  1  0  0  0  0
 31 15  1  0  0  0  0
 32 16  1  0  0  0  0
 33 11  1  0  0  0  0
 34 16  1  0  0  0  0
 35 20  2  0  0  0  0
 35 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36 24  1  0  0  0  0
 36 28  1  0  0  0  0
 37 26  1  0  0  0  0
 37 29  1  0  0  0  0
 38 25  2  0  0  0  0
 38 30  1  0  0  0  0
 39 27  1  0  0  0  0
 39 31  2  0  0  0  0
 40 32  2  0  0  0  0
 41 33  2  0  0  0  0
 42 33  1  0  0  0  0
 43 34  2  0  0  0  0
 44  7  1  0  0  0  0
 44 34  1  0  0  0  0
M  CHG  4  36  -1  37  -1  42  -1  45   2
M  END
> <DATABASE_ID>
NP0334302

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Mg++].COC(=O)CC(=O)C1=C(C)\C2=C\C3=C(C=C)C(C)=C([N-]3)\C=C3/[N-]\C(=C/C4=N/C(=C\C1=N2)/C(CCC([O-])=O)=C4C)C(C)=C3C=C

> <INCHI_IDENTIFIER>
InChI=1S/C35H34N4O5.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;/h8-9,12-15H,1-2,10-11,16H2,3-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-3/b24-12-,25-12-,26-13-,27-14-,28-13-,29-14-,30-15-,31-15-;

> <INCHI_KEY>
IOQIILLGNAOXJE-JXBSUKTBSA-K

> <FORMULA>
C35H31MgN4O5

> <MOLECULAR_WEIGHT>
611.962

> <EXACT_MASS>
611.21503539

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
66.2647970169624

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
magnesium(2+) ion 5-(2-carboxylatoethyl)-14,19-diethenyl-9-(3-methoxy-3-oxopropanoyl)-4,10,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),4,6,8(23),9,11,13,15,17,19-undecaene-21,22-diide

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
6.761134271028308

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.137765679352057

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9543080293807544

> <JCHEM_PKA_STRONGEST_BASIC>
4.68113770380435

> <JCHEM_POLAR_SURFACE_AREA>
135.05999999999997

> <JCHEM_REFRACTIVITY>
181.47710000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
magnesium(2+) ion 5-(2-carboxylatoethyl)-14,19-diethenyl-9-(3-methoxy-3-oxopropanoyl)-4,10,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),4,6,8(23),9,11,13,15,17,19-undecaene-21,22-diide

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334302 (131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester)
Download
PDB for NP0334302 (131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester)
HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         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-1
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
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   24   25                                                       
CONECT   13   26   28                                                       
CONECT   14   27   29                                                       
CONECT   15   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                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

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3D PDB for NP0334302 (131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester)
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SMILES for NP0334302 (131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester)
[Mg++].COC(=O)CC(=O)C1=C(C)\C2=C\C3=C(C=C)C(C)=C([N-]3)\C=C3/[N-]\C(=C/C4=N/C(=C\C1=N2)/C(CCC([O-])=O)=C4C)C(C)=C3C=C
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INCHI for NP0334302 (131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester)
InChI=1S/C35H34N4O5.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;/h8-9,12-15H,1-2,10-11,16H2,3-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-3/b24-12-,25-12-,26-13-,27-14-,28-13-,29-14-,30-15-,31-15-;
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Synonyms
ValueSource
Magnesium 13(1)-oxoprotoporphyrinate 13-monomethyl esterChEBI
MG-13(1)-Oxoprotoporphyrin 13-monomethyl esterChEBI
Magnesium 13(1)-oxoprotoporphyrinic acid 13-monomethyl esterGenerator
Chemical FormulaC35H31MgN4O5
Average Mass611.9620 Da
Monoisotopic Mass611.21504 Da
IUPAC Namemagnesium(2+) ion 5-(2-carboxylatoethyl)-14,19-diethenyl-9-(3-methoxy-3-oxopropanoyl)-4,10,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),4,6,8(23),9,11,13,15,17,19-undecaene-21,22-diide
Traditional Namemagnesium(2+) ion 5-(2-carboxylatoethyl)-14,19-diethenyl-9-(3-methoxy-3-oxopropanoyl)-4,10,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),4,6,8(23),9,11,13,15,17,19-undecaene-21,22-diide
CAS Registry NumberNot Available
SMILES
[Mg++].COC(=O)CC(=O)C1=C(C)\C2=C\C3=C(C=C)C(C)=C([N-]3)\C=C3/[N-]\C(=C/C4=N/C(=C\C1=N2)/C(CCC([O-])=O)=C4C)C(C)=C3C=C
InChI Identifier
InChI=1S/C35H34N4O5.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;/h8-9,12-15H,1-2,10-11,16H2,3-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-3/b24-12-,25-12-,26-13-,27-14-,28-13-,29-14-,30-15-,31-15-;
InChI KeyIOQIILLGNAOXJE-JXBSUKTBSA-K
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.54ALOGPS
logP6.76ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)3.95ChemAxon
pKa (Strongest Basic)4.68ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area135.06 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity181.48 m³·mol⁻¹ChemAxon
Polarizability66.26 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB030260  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID60490  
Good Scents IDNot Available
References
General ReferencesNot Available