MiMeDB: Showing metabocard for anaerobilin (MMDBc0055724)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:03:30 UTC

Update Date

2022-08-12 20:09:27 UTC

Metabolite ID

MMDBc0055724

Metabolite Identification

Common Name

anaerobilin

Description

anaerobilin dizwitterion, also known as anaerobilin, belongs to the class of organic compounds known as tetrapyrroles and derivatives. These are polycyclic aromatic compounds containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next. Based on a literature review very few articles have been published on anaerobilin dizwitterion.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222032D          

 46 49  0  0  0  0            999 V2000
    0.5891    5.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6323    4.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440    5.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7556    4.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648    5.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0984    1.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5380    0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036    5.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2198    3.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4578    4.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8974   -0.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836   -0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6510   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010    2.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648    2.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577    0.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6361    4.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9710    4.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9099    4.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2779    1.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7843    0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036    4.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3948    3.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7259    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698    0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1252    4.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161    3.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8654    1.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6128    1.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9099    2.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722    0.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4567    0.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536   -1.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5648   -1.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8911    3.3064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1252    3.2134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584    1.7138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923    1.6470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405   -1.8632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6382   -1.5661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2322   -2.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8111   -2.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0215    2.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9718    2.0023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577   -0.3442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  2  0  0  0  0
  9  2  2  0  0  0  0
 10  3  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 19  4  1  0  0  0  0
 20  5  1  0  0  0  0
 21  6  1  0  0  0  0
 22  7  1  0  0  0  0
 23  8  1  0  0  0  0
 23 18  2  0  0  0  0
 23 19  1  0  0  0  0
 24  9  1  0  0  0  0
 24 20  2  0  0  0  0
 25 11  1  0  0  0  0
 25 21  2  0  0  0  0
 26 12  1  0  0  0  0
 26 22  2  0  0  0  0
 27 10  1  0  0  0  0
 27 20  1  0  0  0  0
 28 15  1  0  0  0  0
 28 19  2  0  0  0  0
 29 15  2  0  0  0  0
 29 21  1  0  0  0  0
 30 16  2  0  0  0  0
 30 22  1  0  0  0  0
 31 16  1  0  0  0  0
 31 24  1  0  0  0  0
 32 17  1  0  0  0  0
 32 25  1  0  0  0  0
 33 17  2  0  0  0  0
 33 26  1  0  0  0  0
 34 13  1  0  0  0  0
 35 14  1  0  0  0  0
 36 18  1  0  0  0  0
 36 28  1  0  0  0  0
 37 27  1  0  0  0  0
 37 31  2  0  0  0  0
 38 29  1  0  0  0  0
 38 32  2  0  0  0  0
 39 30  1  0  0  0  0
 39 33  1  0  0  0  0
 40 34  2  0  0  0  0
 41 34  1  0  0  0  0
 42 35  2  0  0  0  0
 43 35  1  0  0  0  0
 44 15  1  0  0  0  0
 45 16  1  0  0  0  0
 46 17  1  0  0  0  0
M  END


  Mrv1652306172222032D          

 46 49  0  0  0  0            999 V2000
    0.5891    5.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6323    4.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440    5.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7556    4.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648    5.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0984    1.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5380    0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036    5.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2198    3.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4578    4.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8974   -0.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836   -0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6510   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010    2.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648    2.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577    0.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6361    4.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9710    4.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9099    4.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2779    1.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7843    0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036    4.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3948    3.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7259    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698    0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1252    4.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161    3.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8654    1.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6128    1.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9099    2.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722    0.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4567    0.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536   -1.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5648   -1.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8911    3.3064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1252    3.2134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584    1.7138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923    1.6470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405   -1.8632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6382   -1.5661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2322   -2.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8111   -2.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0215    2.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9718    2.0023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577   -0.3442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  2  0  0  0  0
  9  2  2  0  0  0  0
 10  3  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 19  4  1  0  0  0  0
 20  5  1  0  0  0  0
 21  6  1  0  0  0  0
 22  7  1  0  0  0  0
 23  8  1  0  0  0  0
 23 18  2  0  0  0  0
 23 19  1  0  0  0  0
 24  9  1  0  0  0  0
 24 20  2  0  0  0  0
 25 11  1  0  0  0  0
 25 21  2  0  0  0  0
 26 12  1  0  0  0  0
 26 22  2  0  0  0  0
 27 10  1  0  0  0  0
 27 20  1  0  0  0  0
 28 15  1  0  0  0  0
 28 19  2  0  0  0  0
 29 15  2  0  0  0  0
 29 21  1  0  0  0  0
 30 16  2  0  0  0  0
 30 22  1  0  0  0  0
 31 16  1  0  0  0  0
 31 24  1  0  0  0  0
 32 17  1  0  0  0  0
 32 25  1  0  0  0  0
 33 17  2  0  0  0  0
 33 26  1  0  0  0  0
 34 13  1  0  0  0  0
 35 14  1  0  0  0  0
 36 18  1  0  0  0  0
 36 28  1  0  0  0  0
 37 27  1  0  0  0  0
 37 31  2  0  0  0  0
 38 29  1  0  0  0  0
 38 32  2  0  0  0  0
 39 30  1  0  0  0  0
 39 33  1  0  0  0  0
 40 34  2  0  0  0  0
 41 34  1  0  0  0  0
 42 35  2  0  0  0  0
 43 35  1  0  0  0  0
 44 15  1  0  0  0  0
 45 16  1  0  0  0  0
 46 17  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0055724

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(=C1\N\C(=C(\[H])C2=N\C(=C(\[H])C3=C(C)C(C=C)=CN3)\C(C)=C2CCC(O)=O)C(CCC(O)=O)=C1C)C1=NC(C=C)C(C)=C1C=C

> <INCHI_IDENTIFIER>
InChI=1S/C35H38N4O4/c1-8-23-18-36-28(19(23)4)15-29-21(6)25(11-13-34(40)41)32(38-29)17-33-26(12-14-35(42)43)22(7)30(39-33)16-31-24(9-2)20(5)27(10-3)37-31/h8-10,15-18,27,36,39H,1-3,11-14H2,4-7H3,(H,40,41)(H,42,43)/b29-15-,30-16-,33-17-

> <INCHI_KEY>
XCXDCXFCDADSKR-VTRMHZAASA-N

> <FORMULA>
C35H38N4O4

> <MOLECULAR_WEIGHT>
578.713

> <EXACT_MASS>
578.28930572

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
67.20676741977687

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2Z)-5-{[(2Z,5Z)-3-(2-carboxyethyl)-5-[(2,4-diethenyl-3-methyl-2H-pyrrol-5-yl)methylidene]-4-methyl-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-2-[(4-ethenyl-3-methyl-1H-pyrrol-2-yl)methylidene]-3-methyl-2H-pyrrol-4-yl]propanoic acid

> <JCHEM_LOGP>
0.5983230624703132

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.417659127502536

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8236645133519716

> <JCHEM_PKA_STRONGEST_BASIC>
9.008099139709875

> <JCHEM_POLAR_SURFACE_AREA>
127.14

> <JCHEM_REFRACTIVITY>
176.8286

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[(5Z)-2-{[(2Z,5Z)-3-(2-carboxyethyl)-5-[(3,5-diethenyl-4-methyl-5H-pyrrol-2-yl)methylidene]-4-methyl-1H-pyrrol-2-ylidene]methyl}-5-[(4-ethenyl-3-methyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       1.100  10.852   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.780   8.102   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.016   9.975   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.144   8.112   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.041   9.479   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.784   2.025   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.738   0.781   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.433  10.082   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.010   6.768   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.855   8.443   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.542  -0.465   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.836  -0.895   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.006  -0.941   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.082  -1.800   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.108   4.926   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.041   4.058   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.481   0.897   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.187   7.637   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.679   7.637   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.565   8.014   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.252   2.186   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.331   1.407   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.433   8.542   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.470   6.768   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.222   1.041   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.997   0.637   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.100   7.538   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.203   6.172   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.482   3.519   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.010   2.913   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.565   5.522   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.815   1.667   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.853   1.667   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.327  -2.447   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.921  -3.331   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       1.663   6.172   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0      -2.100   5.998   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0       1.976   3.199   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0      -1.479   3.074   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0       4.182  -3.478   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       6.791  -2.923   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -4.167  -4.237   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -1.514  -3.958   0.000  0.00  0.00           O+0
HETATM   44  H   UNK     0       5.640   5.087   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.547   3.738   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.481  -0.643   0.000  0.00  0.00           H+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4   19                                                            
CONECT    5   20                                                            
CONECT    6   21                                                            
CONECT    7   22                                                            
CONECT    8    1   23                                                       
CONECT    9    2   24                                                       
CONECT   10    3   27                                                       
CONECT   11   13   25                                                       
CONECT   12   14   26                                                       
CONECT   13   11   34                                                       
CONECT   14   12   35                                                       
CONECT   15   28   29   44                                                  
CONECT   16   30   31   45                                                  
CONECT   17   32   33   46                                                  
CONECT   18   23   36                                                       
CONECT   19    4   23   28                                                  
CONECT   20    5   24   27                                                  
CONECT   21    6   25   29                                                  
CONECT   22    7   26   30                                                  
CONECT   23    8   18   19                                                  
CONECT   24    9   20   31                                                  
CONECT   25   11   21   32                                                  
CONECT   26   12   22   33                                                  
CONECT   27   10   20   37                                                  
CONECT   28   15   19   36                                                  
CONECT   29   15   21   38                                                  
CONECT   30   16   22   39                                                  
CONECT   31   16   24   37                                                  
CONECT   32   17   25   38                                                  
CONECT   33   17   26   39                                                  
CONECT   34   13   40   41                                                  
CONECT   35   14   42   43                                                  
CONECT   36   18   28                                                       
CONECT   37   27   31                                                       
CONECT   38   29   32                                                       
CONECT   39   30   33                                                       
CONECT   40   34                                                            
CONECT   41   34                                                            
CONECT   42   35                                                            
CONECT   43   35                                                            
CONECT   44   15                                                            
CONECT   45   16                                                            
CONECT   46   17                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

Synonyms

Value	Source
Anaerobilin	ChEBI

Molecular Formula

C₃₅H₃₈N₄O₄

Average Mass

578.713

Monoisotopic Mass

578.28930572

IUPAC Name

3-[(2Z)-5-{[(2Z,5Z)-3-(2-carboxyethyl)-5-[(2,4-diethenyl-3-methyl-2H-pyrrol-5-yl)methylidene]-4-methyl-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-2-[(4-ethenyl-3-methyl-1H-pyrrol-2-yl)methylidene]-3-methyl-2H-pyrrol-4-yl]propanoic acid

Traditional Name

3-[(5Z)-2-{[(2Z,5Z)-3-(2-carboxyethyl)-5-[(3,5-diethenyl-4-methyl-5H-pyrrol-2-yl)methylidene]-4-methyl-1H-pyrrol-2-ylidene]methyl}-5-[(4-ethenyl-3-methyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C1\N\C(=C(\[H])C2=N\C(=C(\[H])C3=C(C)C(C=C)=CN3)\C(C)=C2CCC(O)=O)C(CCC(O)=O)=C1C)C1=NC(C=C)C(C)=C1C=C

InChI Identifier

InChI=1S/C35H38N4O4/c1-8-23-18-36-28(19(23)4)15-29-21(6)25(11-13-34(40)41)32(38-29)17-33-26(12-14-35(42)43)22(7)30(39-33)16-31-24(9-2)20(5)27(10-3)37-31/h8-10,15-18,27,36,39H,1-3,11-14H2,4-7H3,(H,40,41)(H,42,43)/b29-15-,30-16-,33-17-

InChI Key

XCXDCXFCDADSKR-VTRMHZAASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrapyrroles and derivatives. These are polycyclic aromatic compounds containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Not Available

Direct Parent

Tetrapyrroles and derivatives

Alternative Parents

Substituents

Tetrapyrrole skeleton
Dipyrrin
Substituted pyrrole
Dicarboxylic acid or derivatives
Heteroaromatic compound
Pyrrole
Ketimine
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	0.6	ChemAxon
pKa (Strongest Acidic)	3.82	ChemAxon
pKa (Strongest Basic)	9.01	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	127.14 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	176.83 m³·mol⁻¹	ChemAxon
Polarizability	67.21 Å³	ChemAxon
Number of Rings	4	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_2_6) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	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	Microbial Links
Bacteria	Proteobacteria	1

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

Not Available

Chemspider ID

88293839

KEGG Compound ID

Not Available

BioCyc ID

CPD-19710

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

136517

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 anaerobilin (MMDBc0055724)

MOL for #<Metabolite:0x00007fdb5035bcf8>

3D MOL for #<Metabolite:0x00007fdb5035bcf8>

3D SDF for #<Metabolite:0x00007fdb5035bcf8>

3D-SDF for #<Metabolite:0x00007fdb5035bcf8>

PDB for #<Metabolite:0x00007fdb5035bcf8>

3D PDB for #<Metabolite:0x00007fdb5035bcf8>

SMILES for #<Metabolite:0x00007fdb5035bcf8>

INCHI for #<Metabolite:0x00007fdb5035bcf8>

Structure for #<Metabolite:0x00007fdb5035bcf8>

3D Structure for #<Metabolite:0x00007fdb5035bcf8>