MiMeDB: Showing metabocard for Mg-protoporphyrin IX 13-monomethyl ester (MMDBc0054562)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 23:17:50 UTC

Update Date

2022-08-12 20:09:01 UTC

Metabolite ID

MMDBc0054562

Metabolite Identification

Common Name

Mg-protoporphyrin IX 13-monomethyl ester

Description

Structure

MOL SDF PDB SMILES InChI

 
  Mrv1533006051504542D          
 
 44 49  0  0  0  0            999 V2000
   17.0550  -13.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3016  -14.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1123  -13.1246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8623  -14.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5263  -13.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9123  -12.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3525  -13.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7950  -14.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3964  -13.1466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2077  -12.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3391  -11.3727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2069  -13.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5892  -13.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9053  -11.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4437  -10.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5207  -11.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2615  -12.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2763  -10.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0903  -11.3296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6975  -10.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1900  -10.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1321  -10.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6889  -10.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9574  -10.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6904   -9.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031  -10.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6818   -9.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4081   -8.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0981  -10.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6524  -11.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8397  -15.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5921  -15.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5700  -16.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3224  -16.9155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8041  -16.8847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7618  -15.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0360  -15.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0027  -16.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2770  -16.7229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6908  -16.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3331  -13.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1456  -13.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2006  -12.2493    0.0000 Mg  0  0  0  0  0  0  0  0  0  0  0  0
   17.0560  -16.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  2  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
  6  7  1  0  0  0  0
 12 13  1  0  0  0  0
 16 17  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  2  0  0  0  0
 23 24  1  0  0  0  0
 25 28  2  0  0  0  0
 18 29  1  0  0  0  0
 29 30  2  0  0  0  0
  1  2  2  0  0  0  0
  4 31  1  0  0  0  0
  1  3  1  0  0  0  0
 31 32  1  0  0  0  0
  1  4  1  0  0  0  0
 32 33  1  0  0  0  0
  2  5  1  0  0  0  0
 33 34  2  0  0  0  0
  3  6  1  0  0  0  0
 33 35  1  0  0  0  0
  4  7  2  0  0  0  0
  8 36  1  0  0  0  0
  5  8  1  0  0  0  0
 36 37  1  0  0  0  0
  5  9  2  0  0  0  0
 37 38  1  0  0  0  0
  6 10  2  0  0  0  0
 38 39  1  0  0  0  0
  8 12  2  0  0  0  0
 38 40  2  0  0  0  0
  9 13  1  0  0  0  0
 12 41  1  0  0  0  0
 10 14  1  0  0  0  0
  7 42  1  0  0  0  0
 11 15  1  0  0  0  0
 11 43  1  0  0  0  0
  3 43  1  0  0  0  0
 11 16  1  0  0  0  0
 35 44  1  0  0  0  0
M  END

 
  Mrv1533006051504542D          
 
 44 49  0  0  0  0            999 V2000
   17.0550  -13.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3016  -14.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1123  -13.1246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8623  -14.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5263  -13.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9123  -12.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3525  -13.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7950  -14.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3964  -13.1466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2077  -12.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3391  -11.3727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2069  -13.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5892  -13.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9053  -11.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4437  -10.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5207  -11.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2615  -12.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2763  -10.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0903  -11.3296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6975  -10.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1900  -10.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1321  -10.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6889  -10.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9574  -10.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6904   -9.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031  -10.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6818   -9.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4081   -8.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0981  -10.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6524  -11.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8397  -15.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5921  -15.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5700  -16.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3224  -16.9155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8041  -16.8847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7618  -15.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0360  -15.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0027  -16.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2770  -16.7229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6908  -16.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3331  -13.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1456  -13.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2006  -12.2493    0.0000 Mg  0  0  0  0  0  0  0  0  0  0  0  0
   17.0560  -16.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  2  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
  6  7  1  0  0  0  0
 12 13  1  0  0  0  0
 16 17  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  2  0  0  0  0
 23 24  1  0  0  0  0
 25 28  2  0  0  0  0
 18 29  1  0  0  0  0
 29 30  2  0  0  0  0
  1  2  2  0  0  0  0
  4 31  1  0  0  0  0
  1  3  1  0  0  0  0
 31 32  1  0  0  0  0
  1  4  1  0  0  0  0
 32 33  1  0  0  0  0
  2  5  1  0  0  0  0
 33 34  2  0  0  0  0
  3  6  1  0  0  0  0
 33 35  1  0  0  0  0
  4  7  2  0  0  0  0
  8 36  1  0  0  0  0
  5  8  1  0  0  0  0
 36 37  1  0  0  0  0
  5  9  2  0  0  0  0
 37 38  1  0  0  0  0
  6 10  2  0  0  0  0
 38 39  1  0  0  0  0
  8 12  2  0  0  0  0
 38 40  2  0  0  0  0
  9 13  1  0  0  0  0
 12 41  1  0  0  0  0
 10 14  1  0  0  0  0
  7 42  1  0  0  0  0
 11 15  1  0  0  0  0
 11 43  1  0  0  0  0
  3 43  1  0  0  0  0
 11 16  1  0  0  0  0
 35 44  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054562

> <DATABASE_NAME>
MIME

> <SMILES>
COC(=O)CCC1=C(C)/C2=C/C3=N/C(=C\C4=C(C=C)C(C)=C5/C=C6\N=C(\C=C\1/N\2[Mg]N45)C(CCC(O)=O)=C6C)/C(C)=C3C=C

> <INCHI_IDENTIFIER>
InChI=1S/C35H35N4O4.Mg/c1-8-22-18(3)26-14-27-20(5)24(10-12-34(40)41)32(38-27)17-33-25(11-13-35(42)43-7)21(6)29(39-33)16-31-23(9-2)19(4)28(37-31)15-30(22)36-26;/h8-9,14-17H,1-2,10-13H2,3-7H3,(H2-,36,37,38,39,40,41);/q-1;+2/p-1/b26-14-,27-14-,28-15-,29-16-,30-15-,31-16-,32-17-,33-17-;

> <INCHI_KEY>
JHTBRMHXRULRGV-NCCDZXNNSA-M

> <FORMULA>
C35H34MgN4O4

> <MOLECULAR_WEIGHT>
598.986

> <EXACT_MASS>
598.24304729

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
69.64093126824508

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(12Z)-10,15-diethenyl-20-(3-methoxy-3-oxopropyl)-5,9,14,19-tetramethyl-21,23,24,25-tetraaza-22-magnesahexacyclo[9.9.3.1³,⁶.1¹³,¹⁶.0⁸,²³.0¹⁸,²¹]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
7.2476957091551455

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.12645169708114

> <JCHEM_PKA_STRONGEST_BASIC>
3.0163912266511423

> <JCHEM_POLAR_SURFACE_AREA>
99.24000000000001

> <JCHEM_REFRACTIVITY>
169.80170000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(12Z)-10,15-diethenyl-20-(3-methoxy-3-oxopropyl)-5,9,14,19-tetramethyl-21,23,24,25-tetraaza-22-magnesahexacyclo[9.9.3.1³,⁶.1¹³,¹⁶.0⁸,²³.0¹⁸,²¹]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-JUN-15         0                                  
HETATM    1  C   UNK     0      31.836 -26.032   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.430 -26.646   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      31.943 -24.499   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      33.343 -26.612   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.982 -26.068   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      33.436 -24.143   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      34.258 -25.441   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.617 -26.753   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      28.740 -24.540   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      33.988 -22.763   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      28.633 -21.229   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      26.520 -25.729   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.233 -24.291   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.423 -21.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.828 -19.701   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.105 -21.498   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.621 -22.932   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      34.116 -19.992   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      31.902 -21.149   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      27.435 -19.050   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      30.221 -18.956   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.380 -20.152   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      33.019 -18.928   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      31.654 -19.642   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      27.422 -17.496   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.832 -20.152   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      33.006 -17.374   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      28.762 -16.703   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      35.650 -19.737   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      36.685 -20.993   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      33.301 -28.246   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      34.705 -29.095   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      34.664 -30.727   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      36.068 -31.576   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      33.234 -31.518   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      27.555 -28.274   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      26.201 -28.989   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      26.138 -30.510   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      24.784 -31.216   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      27.423 -31.332   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      24.888 -25.804   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      35.738 -25.513   0.000  0.00  0.00           C+0
HETATM   43 Mg   UNK     0      30.241 -22.865   0.000  0.00  0.00          Mg+0
HETATM   44  C   UNK     0      31.838 -30.669   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5                                                       
CONECT    3    1    6   43                                                  
CONECT    4   31    1    7                                                  
CONECT    5    2    8    9                                                  
CONECT    6    7    3   10                                                  
CONECT    7    6    4   42                                                  
CONECT    8   36    5   12                                                  
CONECT    9    5   13                                                       
CONECT   10    6   14                                                       
CONECT   11   15   43   16                                                  
CONECT   12   13    8   41                                                  
CONECT   13   17   12    9                                                  
CONECT   14   18   19   10                                                  
CONECT   15   20   21   11                                                  
CONECT   16   22   17   11                                                  
CONECT   17   13   16                                                       
CONECT   18   14   23   29                                                  
CONECT   19   14   24                                                       
CONECT   20   15   25   22                                                  
CONECT   21   15   24                                                       
CONECT   22   16   26   20                                                  
CONECT   23   18   27   24                                                  
CONECT   24   19   21   23                                                  
CONECT   25   20   28                                                       
CONECT   26   22                                                            
CONECT   27   23                                                            
CONECT   28   25                                                            
CONECT   29   18   30                                                       
CONECT   30   29                                                            
CONECT   31    4   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   44                                                       
CONECT   36    8   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   12                                                            
CONECT   42    7                                                            
CONECT   43   11    3                                                       
CONECT   44   35                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

Synonyms

Value	Source
[7,12-Diethenyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-2-propanoato]magnesium(II)	ChEBI
Magnesium protoporphyrin IX 13-methyl ester	ChEBI
Magnesium protoporphyrin monomethyl ester	ChEBI
Magnesium-protoporphyrin IX 13-monomethyl ester	ChEBI
MG-Protoporphyrin IX 13-monomethyl ester	ChEBI

Molecular Formula

C₃₅H₃₄MgN₄O₄

Average Mass

598.986

Monoisotopic Mass

598.24304729

IUPAC Name

3-[(12Z)-10,15-diethenyl-20-(3-methoxy-3-oxopropyl)-5,9,14,19-tetramethyl-21,23,24,25-tetraaza-22-magnesahexacyclo[9.9.3.1³,⁶.1¹³,¹⁶.0⁸,²³.0¹⁸,²¹]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)CCC1=C(C)/C2=C/C3=N/C(=C\C4=C(C=C)C(C)=C5/C=C6\N=C(\C=C\1/N\2[Mg]N45)C(CCC(O)=O)=C6C)/C(C)=C3C=C

InChI Identifier

InChI=1S/C35H35N4O4.Mg/c1-8-22-18(3)26-14-27-20(5)24(10-12-34(40)41)32(38-27)17-33-25(11-13-35(42)43-7)21(6)29(39-33)16-31-23(9-2)19(4)28(37-31)15-30(22)36-26;/h8-9,14-17H,1-2,10-13H2,3-7H3,(H2-,36,37,38,39,40,41);/q-1;+2/p-1/b26-14-,27-14-,28-15-,29-16-,30-15-,31-16-,32-17-,33-17-;

InChI Key

JHTBRMHXRULRGV-NCCDZXNNSA-M

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.034 g/L	ALOGPS
logP	4.49	ALOGPS
logP	7.25	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.13	ChemAxon
pKa (Strongest Basic)	3.02	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.24 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	169.8 m³·mol⁻¹	ChemAxon
Polarizability	69.64 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001j-0000090000-4c0000ae7163ede69056	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0far-1000190000-bb380bda883137845c33	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-4000920000-6ab76d71eb8b1db42838	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000090000-64d0c30773c0640ad79a	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00r2-1000090000-cc7ef394c45c189619e0	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0abc-9000050000-2357d7dc6d7864cb7e36	2019-02-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites
Bacteria	Proteobacteria	11	Human
Bacteria	nah	1
Bacteria	Cyanobacteria	21

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00007372

Chemspider ID

Not Available

KEGG Compound ID

C04536

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

15432

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for Mg-protoporphyrin IX 13-monomethyl ester (MMDBc0054562)

MOL for #<Metabolite:0x00007fdb1b06a0d8>

3D MOL for #<Metabolite:0x00007fdb1b06a0d8>

3D SDF for #<Metabolite:0x00007fdb1b06a0d8>

3D-SDF for #<Metabolite:0x00007fdb1b06a0d8>

PDB for #<Metabolite:0x00007fdb1b06a0d8>

3D PDB for #<Metabolite:0x00007fdb1b06a0d8>

SMILES for #<Metabolite:0x00007fdb1b06a0d8>

INCHI for #<Metabolite:0x00007fdb1b06a0d8>

Structure for #<Metabolite:0x00007fdb1b06a0d8>

3D Structure for #<Metabolite:0x00007fdb1b06a0d8>