NP-MRD: Showing NP-Card for I-Urobilin (NP0334109)

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Record Information

Version

2.0

Created at

2024-09-09 22:13:41 UTC

Updated at

2024-09-09 22:13:42 UTC

NP-MRD ID

NP0334109

Secondary Accession Numbers

None

Natural Product Identification

Common Name

I-Urobilin

Description

Urobilin is one of the final by-products of hemoglobin breakdown. Urobilin is excreted in both the urine and feces from many mammals, particularly humans. The breakdown of hemoglobin to biliverdin is common to most animals, while the next step, the conversion of biliverdin to bilirubin, and subsequently to the urobilinogens (urobilin is one particular oxidized chemical form of urobilinogen) is unique to mammals. (PMID: 16604237 ) [HMDB]

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05252300452D          

 44 47  0  0  0  0            999 V2000
   -3.0861   -3.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1157   -2.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078   -2.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7723   -5.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9624   -3.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6697   -1.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8707   -2.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9442   -3.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4120   -6.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4078   -4.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1966   -6.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2283   -4.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9599   -3.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5104   -2.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6130   -4.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078   -3.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868   -4.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1778   -3.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4902   -1.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0422   -1.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1596   -3.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404   -5.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9229   -4.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5730   -4.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5104   -2.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753   -3.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7959   -1.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7925   -4.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0979   -4.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3681   -7.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7132   -5.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9027   -0.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953   -4.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3800   -4.0037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8429   -3.3523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9203   -4.6627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7097   -0.8094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7550   -7.7522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1527   -7.4551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3776   -6.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5337   -5.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5671    0.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3896   -5.3302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9485   -5.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
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  9 22  1  0  0  0  0
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 15 44  1  0  0  0  0
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 17 24  1  0  0  0  0
 18 23  1  0  0  0  0
 18 25  2  0  0  0  0
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 19 32  1  0  0  0  0
 20 27  1  0  0  0  0
 21 33  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  2  0  0  0  0
 24 34  2  0  0  0  0
 25 35  1  0  0  0  0
 26 36  1  0  0  0  0
 27 37  1  0  0  0  0
 28 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 38  2  0  0  0  0
 30 39  1  0  0  0  0
 31 40  2  0  0  0  0
 31 41  1  0  0  0  0
 32 37  2  0  0  0  0
 32 42  1  0  0  0  0
 33 36  2  0  0  0  0
 33 43  1  0  0  0  0
M  END


  Mrv2104 05252300452D          

 44 47  0  0  0  0            999 V2000
   -3.0861   -3.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1157   -2.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078   -2.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7723   -5.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9624   -3.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6697   -1.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8707   -2.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9442   -3.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4120   -6.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4078   -4.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1966   -6.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2283   -4.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9599   -3.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5104   -2.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6130   -4.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078   -3.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868   -4.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1778   -3.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4902   -1.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0422   -1.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1596   -3.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404   -5.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9229   -4.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5730   -4.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5104   -2.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753   -3.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7959   -1.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7925   -4.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0979   -4.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3681   -7.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7132   -5.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9027   -0.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953   -4.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3800   -4.0037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8429   -3.3523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9203   -4.6627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7097   -0.8094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7550   -7.7522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1527   -7.4551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3776   -6.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5337   -5.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5671    0.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3896   -5.3302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9485   -5.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 24  1  0  0  0  0
 13 26  1  0  0  0  0
 14 25  1  0  0  0  0
 14 27  1  0  0  0  0
 15 44  1  0  0  0  0
 15 28  2  0  0  0  0
 15 29  1  0  0  0  0
 16 21  2  0  0  0  0
 16 26  1  0  0  0  0
 17 22  2  0  0  0  0
 17 24  1  0  0  0  0
 18 23  1  0  0  0  0
 18 25  2  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 27  1  0  0  0  0
 21 33  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  2  0  0  0  0
 24 34  2  0  0  0  0
 25 35  1  0  0  0  0
 26 36  1  0  0  0  0
 27 37  1  0  0  0  0
 28 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 38  2  0  0  0  0
 30 39  1  0  0  0  0
 31 40  2  0  0  0  0
 31 41  1  0  0  0  0
 32 37  2  0  0  0  0
 32 42  1  0  0  0  0
 33 36  2  0  0  0  0
 33 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334109

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(C1=C(CCC(O)=O)C(C)=C(CC2N=C(O)C(C)=C2CC)N1)=C1\N=C(CC2N=C(O)C(CC)=C2C)C(C)=C1CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15-

> <INCHI_KEY>
KDCCOOGTVSRCHX-MBTHVWNTNA-N

> <FORMULA>
C33H42N4O6

> <MOLECULAR_WEIGHT>
590.721

> <EXACT_MASS>
590.310435088

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
67.15216005539514

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
2.5182407673895786

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.492337188159197

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0463423138376085

> <JCHEM_PKA_STRONGEST_BASIC>
5.621123778186079

> <JCHEM_POLAR_SURFACE_AREA>
167.93

> <JCHEM_REFRACTIVITY>
167.30320000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0      -5.761  -5.651   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.083  -5.257   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.948  -4.794   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.308 -10.095   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.997  -5.782   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.983  -2.685   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.225  -5.175   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.763  -6.763   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.369 -11.458   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -11.961  -8.968   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.834 -11.934   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.493  -8.807   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.658  -6.763   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.286  -3.812   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.611  -8.968   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.948  -6.334   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.642  -9.325   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -11.532  -6.258   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.515  -2.524   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.545  -3.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.298  -7.239   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.049  -9.952   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -11.056  -7.722   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.803  -7.794   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.286  -5.352   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.194  -7.239   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.952  -3.042   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.079  -8.807   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.516  -7.722   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.154 -13.440   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -14.398 -10.053   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.285  -1.191   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.178  -8.704   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      -6.309  -7.474   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0      -9.040  -6.258   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0      -1.718  -8.704   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0      -8.791  -1.511   0.000  0.00  0.00           N+0
HETATM   38  O   UNK     0      -7.009 -14.471   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -9.618 -13.916   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -13.772 -11.460   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -15.930  -9.892   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -6.659   0.216   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.727  -9.950   0.000  0.00  0.00           O+0
HETATM   44  H   UNK     0      -9.237 -10.375   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   24   26                                                       
CONECT   14   25   27                                                       
CONECT   15   44   28   29                                                  
CONECT   16    3   21   26                                                  
CONECT   17    4   22   24                                                  
CONECT   18    5   23   25                                                  
CONECT   19    6   20   32                                                  
CONECT   20    7   19   27                                                  
CONECT   21    8   16   33                                                  
CONECT   22    9   17   28                                                  
CONECT   23   10   18   29                                                  
CONECT   24   13   17   34                                                  
CONECT   25   14   18   35                                                  
CONECT   26   13   16   36                                                  
CONECT   27   14   20   37                                                  
CONECT   28   15   22   34                                                  
CONECT   29   15   23   35                                                  
CONECT   30   11   38   39                                                  
CONECT   31   12   40   41                                                  
CONECT   32   19   37   42                                                  
CONECT   33   21   36   43                                                  
CONECT   34   24   28                                                       
CONECT   35   25   29                                                       
CONECT   36   26   33                                                       
CONECT   37   27   32                                                       
CONECT   38   30                                                            
CONECT   39   30                                                            
CONECT   40   31                                                            
CONECT   41   31                                                            
CONECT   42   32                                                            
CONECT   43   33                                                            
CONECT   44   15                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₂N₄O₆

Average Mass

590.7210 Da

Monoisotopic Mass

590.31044 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]\C(C1=C(CCC(O)=O)C(C)=C(CC2N=C(O)C(C)=C2CC)N1)=C1\N=C(CC2N=C(O)C(CC)=C2C)C(C)=C1CCC(O)=O

InChI Identifier

InChI=1/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15-

InChI Key

KDCCOOGTVSRCHX-MBTHVWNTNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.52	ChemAxon
pKa (Strongest Acidic)	4.05	ChemAxon
pKa (Strongest Basic)	5.62	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	167.93 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	167.3 m³·mol⁻¹	ChemAxon
Polarizability	67.15 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Urobilin

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li AR, Wang CP, Ding Y, Jian CF, Zhang L, Gu J, Tan R: [Serum metabolomics of Tibetan medicine Ershiwuwei Songshi Pills against chronic cholestasis in mice]. Zhongguo Zhong Yao Za Zhi. 2022 Apr;47(8):2056-2063. doi: 10.19540/j.cnki.cjcmm.20211204.702. [PubMed:35531721 ]

Showing NP-Card for I-Urobilin (NP0334109)

MOL for NP0334109 (I-Urobilin)

3D MOL for NP0334109 (I-Urobilin)

3D SDF for NP0334109 (I-Urobilin)

3D-SDF for NP0334109 (I-Urobilin)

PDB for NP0334109 (I-Urobilin)

3D PDB for NP0334109 (I-Urobilin)

SMILES for NP0334109 (I-Urobilin)

INCHI for NP0334109 (I-Urobilin)

Structure for NP0334109 (I-Urobilin)

3D Structure for NP0334109 (I-Urobilin)