MiMeDB: Showing metabocard for Delta Biliverdin (MMDBc0032869)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 22:03:52 UTC

Update Date

2022-08-31 21:44:43 UTC

Metabolite ID

MMDBc0032869

Metabolite Identification

Common Name

Delta Biliverdin

Description

Product of oxidative heme degradation produced by Pseudomonas aeruginosa. Produced via the catalytic activity of the Pseudomonas aeruginosa heme oxygenase (paHO) . Catalytic oxidative cleavage of heme to beta biliverdin by paHO facilitates the acquisition

Structure

MOL SDF PDB SMILES InChI


  Mrv1652311182123032D          

 46 49  0  0  0  0            999 V2000
    4.7735    3.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6183   -2.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9400    1.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2802    2.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0818   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343   -2.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4879    2.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2828   -1.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828    0.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0292   -2.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8979    1.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496   -2.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0359    1.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3853    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838   -0.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1554    1.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6158    1.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9103   -1.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7192   -1.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4879    2.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4623   -1.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2033    0.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5442   -1.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9004    0.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4228    1.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    1.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498   -0.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992   -0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0774    1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346   -2.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1566   -1.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4643   -0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0754    0.8906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5090    0.5576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2428   -0.7021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1317   -0.3549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2581    0.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075    1.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550   -2.7869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9990   -3.6268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4421   -1.9351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203   -0.5849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643    2.7371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2058    0.3094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1969   -1.1370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  8  2  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 16  3  1  0  0  0  0
 17  4  1  0  0  0  0
 18  5  1  0  0  0  0
 19  6  1  0  0  0  0
 20  7  1  0  0  0  0
 20 16  1  0  0  0  0
 21  8  1  0  0  0  0
 21 18  2  0  0  0  0
 22  9  1  0  0  0  0
 22 17  2  0  0  0  0
 23 10  1  0  0  0  0
 23 19  2  0  0  0  0
 24 14  1  0  0  0  0
 24 16  2  0  0  0  0
 25 13  2  0  0  0  0
 25 17  1  0  0  0  0
 26 13  1  0  0  0  0
 26 20  2  0  0  0  0
 27 14  2  0  0  0  0
 27 21  1  0  0  0  0
 28 15  2  0  0  0  0
 28 22  1  0  0  0  0
 29 15  1  0  0  0  0
 29 23  1  0  0  0  0
 30 11  1  0  0  0  0
 31 12  1  0  0  0  0
 32 18  1  0  0  0  0
 33 19  1  0  0  0  0
 34 24  1  0  0  0  0
 34 26  1  0  0  0  0
 35 25  1  0  0  0  0
 35 28  1  0  0  0  0
 36 27  1  0  0  0  0
 36 32  2  0  0  0  0
 37 29  2  0  0  0  0
 37 33  1  0  0  0  0
 38 30  2  0  0  0  0
 39 30  1  0  0  0  0
 40 31  2  0  0  0  0
 41 31  1  0  0  0  0
 42 32  1  0  0  0  0
 43 33  2  0  0  0  0
 44 13  1  0  0  0  0
 45 14  1  0  0  0  0
 15 46  1  4  0  0  0
M  END


  Mrv1652311182123032D          

 46 49  0  0  0  0            999 V2000
    4.7735    3.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6183   -2.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9400    1.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2802    2.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0818   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343   -2.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4879    2.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2828   -1.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828    0.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0292   -2.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8979    1.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496   -2.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0359    1.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3853    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838   -0.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1554    1.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6158    1.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9103   -1.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7192   -1.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4879    2.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4623   -1.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2033    0.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5442   -1.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9004    0.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4228    1.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    1.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498   -0.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992   -0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0774    1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346   -2.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1566   -1.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4643   -0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0754    0.8906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5090    0.5576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2428   -0.7021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1317   -0.3549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2581    0.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075    1.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550   -2.7869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9990   -3.6268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4421   -1.9351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203   -0.5849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643    2.7371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2058    0.3094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1969   -1.1370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  8  2  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 16  3  1  0  0  0  0
 17  4  1  0  0  0  0
 18  5  1  0  0  0  0
 19  6  1  0  0  0  0
 20  7  1  0  0  0  0
 20 16  1  0  0  0  0
 21  8  1  0  0  0  0
 21 18  2  0  0  0  0
 22  9  1  0  0  0  0
 22 17  2  0  0  0  0
 23 10  1  0  0  0  0
 23 19  2  0  0  0  0
 24 14  1  0  0  0  0
 24 16  2  0  0  0  0
 25 13  2  0  0  0  0
 25 17  1  0  0  0  0
 26 13  1  0  0  0  0
 26 20  2  0  0  0  0
 27 14  2  0  0  0  0
 27 21  1  0  0  0  0
 28 15  2  0  0  0  0
 28 22  1  0  0  0  0
 29 15  1  0  0  0  0
 29 23  1  0  0  0  0
 30 11  1  0  0  0  0
 31 12  1  0  0  0  0
 32 18  1  0  0  0  0
 33 19  1  0  0  0  0
 34 24  1  0  0  0  0
 34 26  1  0  0  0  0
 35 25  1  0  0  0  0
 35 28  1  0  0  0  0
 36 27  1  0  0  0  0
 36 32  2  0  0  0  0
 37 29  2  0  0  0  0
 37 33  1  0  0  0  0
 38 30  2  0  0  0  0
 39 30  1  0  0  0  0
 40 31  2  0  0  0  0
 41 31  1  0  0  0  0
 42 32  1  0  0  0  0
 43 33  2  0  0  0  0
 44 13  1  0  0  0  0
 45 14  1  0  0  0  0
 15 46  1  4  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032869

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(=C1\NC(=C([H])C2=NC(=O)C(C)=C2CCC(O)=O)C(CCC(O)=O)=C1C)C1=C(C=C)C(C)=C(N1)C(\[H])=C1/N=C(O)C(C)=C1C=C

> <INCHI_IDENTIFIER>
InChI=1S/C33H34N4O6/c1-7-20-16(3)24(14-27-21(8-2)18(5)32(42)36-27)34-26(20)13-25-17(4)22(9-11-30(38)39)28(35-25)15-29-23(10-12-31(40)41)19(6)33(43)37-29/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,36,42)(H,38,39)(H,40,41)/b25-13-,27-14-,28-15?

> <INCHI_KEY>
INFDGUKTNKSIPV-JPDNPZEVSA-N

> <FORMULA>
C33H34N4O6

> <MOLECULAR_WEIGHT>
582.657

> <EXACT_MASS>
582.247834831

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
64.96415736173003

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
2.8764744076741655

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.130960581854122

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6557697023560234

> <JCHEM_PKA_STRONGEST_BASIC>
4.600615118216614

> <JCHEM_POLAR_SURFACE_AREA>
164.44

> <JCHEM_REFRACTIVITY>
169.67680000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-NOV-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-NOV-21         0                                  
HETATM    1  C   UNK     0       8.910   6.342   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.221  -3.892   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.955   3.603   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.256   4.299   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.353  -4.975   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.437  -4.278   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.244   5.572   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.595  -2.485   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.581   1.398   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.788  -4.278   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.676   2.644   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.319  -4.117   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.534   3.603   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.919   0.416   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.823  -1.092   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.490   3.127   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.883   2.893   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.032  -3.468   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.343  -3.032   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.244   4.032   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.063  -2.324   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.113   1.559   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.883  -3.032   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.014   1.662   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.389   2.572   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.998   3.127   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.293  -0.990   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.143   0.414   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.358  -1.568   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.145   2.483   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.225  -5.363   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.626  -2.842   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.867  -1.568   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       9.474   1.662   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0       6.550   1.041   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0       9.787  -1.311   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0       2.113  -0.663   0.000  0.00  0.00           N+0
HETATM   38  O   UNK     0      -0.482   1.076   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -0.761   3.729   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       7.756  -5.202   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.598  -6.770   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       8.292  -3.612   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -0.598  -1.092   0.000  0.00  0.00           O+0
HETATM   44  H   UNK     0       7.213   5.109   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      13.451   0.577   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.968  -2.122   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3   16                                                            
CONECT    4   17                                                            
CONECT    5   18                                                            
CONECT    6   19                                                            
CONECT    7    1   20                                                       
CONECT    8    2   21                                                       
CONECT    9   11   22                                                       
CONECT   10   12   23                                                       
CONECT   11    9   30                                                       
CONECT   12   10   31                                                       
CONECT   13   25   26   44                                                  
CONECT   14   24   27   45                                                  
CONECT   15   28   29   46                                                  
CONECT   16    3   20   24                                                  
CONECT   17    4   22   25                                                  
CONECT   18    5   21   32                                                  
CONECT   19    6   23   33                                                  
CONECT   20    7   16   26                                                  
CONECT   21    8   18   27                                                  
CONECT   22    9   17   28                                                  
CONECT   23   10   19   29                                                  
CONECT   24   14   16   34                                                  
CONECT   25   13   17   35                                                  
CONECT   26   13   20   34                                                  
CONECT   27   14   21   36                                                  
CONECT   28   15   22   35                                                  
CONECT   29   15   23   37                                                  
CONECT   30   11   38   39                                                  
CONECT   31   12   40   41                                                  
CONECT   32   18   36   42                                                  
CONECT   33   19   37   43                                                  
CONECT   34   24   26                                                       
CONECT   35   25   28                                                       
CONECT   36   27   32                                                       
CONECT   37   29   33                                                       
CONECT   38   30                                                            
CONECT   39   30                                                            
CONECT   40   31                                                            
CONECT   41   31                                                            
CONECT   42   32                                                            
CONECT   43   33                                                            
CONECT   44   13                                                            
CONECT   45   14                                                            
CONECT   46   15                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

Synonyms

Not Available

Molecular Formula

C₃₃H₃₄N₄O₆

Average Mass

582.657

Monoisotopic Mass

582.247834831

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H]\C(=C1\NC(=C([H])C2=NC(=O)C(C)=C2CCC(O)=O)C(CCC(O)=O)=C1C)C1=C(C=C)C(C)=C(N1)C(\[H])=C1/N=C(O)C(C)=C1C=C

InChI Identifier

InChI=1S/C33H34N4O6/c1-7-20-16(3)24(14-27-21(8-2)18(5)32(42)36-27)34-26(20)13-25-17(4)22(9-11-30(38)39)28(35-25)15-29-23(10-12-31(40)41)19(6)33(43)37-29/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,36,42)(H,38,39)(H,40,41)/b25-13-,27-14-,28-15?

InChI Key

INFDGUKTNKSIPV-JPDNPZEVSA-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
Dicarboxylic acid or derivatives
Substituted pyrrole
Pyrrole
Pyrroline
Heteroaromatic compound
Carboxamide group
Lactam
Secondary carboxylic acid amide
N-acylimine
Carboxylic acid
Azacycle
Organic 1,3-dipolar compound
Carboxylic acid derivative
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
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
Water Solubility	0.014 g/L	ALOGPS
logP	3.75	ALOGPS
logP	2.88	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.66	ChemAxon
pKa (Strongest Basic)	4.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	164.44 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	169.68 m³·mol⁻¹	ChemAxon
Polarizability	64.96 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_3_5) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	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

Not Available

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	Human ; Human sputum; Human subgingival plaque; Human feces	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

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

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

101593079

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Huang W, Brewer LK, Jones JW, Nguyen AT, Marcu A, Wishart DS, Oglesby-Sherrouse AG, Kane MA, Wilks A: PAMDB: a comprehensive Pseudomonas aeruginosa metabolome database. Nucleic Acids Res. 2018 Jan 4;46(D1):D575-D580. doi: 10.1093/nar/gkx1061. [PubMed:29106626 ]

Showing metabocard for Delta Biliverdin (MMDBc0032869)

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