MiMeDB: Showing metabocard for D-Urobilinogen (MMDBc0030220)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:58:53 UTC

Update Date

2024-04-30 19:44:51 UTC

Metabolite ID

MMDBc0030220

Metabolite Identification

Common Name

D-Urobilinogen

Description

Urobilinogen is a colourless product of bilirubin reduction. It is formed in the intestines by bacterial action. Urobilinogen is an intermediate of porphyrin and chlorophyll metabolism. It is converted from bilirubin beta-diglucuronide by beta-D-glucuronidase (EC:3.2.1.31) and converts to D-urobilin. (KEGG).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652302131918172D          

 43 46  0  0  0  0            999 V2000
   -1.8645   -1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395   -1.3329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1195   -2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9041   -2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520   -2.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207    1.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0139    0.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2069    0.2597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744    1.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0459    2.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4264    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2469    0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5824    1.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4062    1.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0396   -1.3329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1195   -2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9042   -2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8744    1.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0460    2.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8306    2.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    0.2597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3495   -0.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1665   -3.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8809   -5.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   -4.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520   -5.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 37  1  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  6  2  2  0  0  0  0
  3  2  1  0  0  0  0
  2 27  1  0  0  0  0
  4  6  1  0  0  0  0
  4  5  1  0  0  0  0
  6 39  1  0  0  0  0
 15  7  2  0  0  0  0
  7  9  1  0  0  0  0
 10  7  1  0  0  0  0
  8 37  1  0  0  0  0
  9  8  1  0  0  0  0
 12  8  1  0  0  0  0
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 13 14  1  0  0  0  0
 16 27  1  0  0  0  0
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 21 16  2  0  0  0  0
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 19 21  1  0  0  0  0
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 31 35  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 39 40  1  0  0  0  0
 40 42  1  0  0  0  0
 42 41  2  0  0  0  0
 42 43  1  0  0  0  0
M  END

HMDB0004158
     RDKit          3D
Urobilinogen
 85 88  0  0  0  0  0  0  0  0999 V2000
   -7.4124    3.8657   -1.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1435    3.6391   -1.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2950    2.8801   -1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0138    2.6581   -1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416    3.1328   -2.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5107    1.8154   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1374    0.4526   -0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083   -0.4787    0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2774   -0.6871    0.5644 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125   -1.5492    1.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836   -1.9225    2.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772   -1.6128    1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1482   -0.4842    1.4721 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2562    0.5541    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1163    4.3682   -0.9678 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4472    3.6179   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0949    4.9485   -1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9843   -2.3140    0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8909   -4.3084    2.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3860   -5.1472    1.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462   -5.3753    3.4718 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9832    4.4330   -2.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2666    1.2035    1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802    0.6977   -1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121    1.6418   -0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9415    4.8821   -2.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3611    5.3689   -0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3420    5.6426   -1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9926    3.2896   -1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7606    1.6719   -2.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226    2.3897    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1538   -3.1533   -1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1056   -1.6815   -1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007   -1.6239   -2.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714   -4.1347    0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5170   -4.1791   -0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3861   -3.1317   -2.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192   -1.0228   -2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8306   -2.5302    3.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7080   -4.5041    2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0542   -0.9096    2.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5380    1.3422    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
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 18 20  1  0
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 23 24  1  0
 14 25  2  0
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 25 27  1  0
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 29 30  1  0
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 30 32  1  0
 10 33  2  0
 33 34  1  0
 34 35  1  0
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 33 39  1  0
 39 40  1  0
  6 41  1  0
 41 42  1  0
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 39  8  2  0
 27 12  2  0
 22 16  1  0
  1 44  1  0
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  2 46  1  0
  5 47  1  0
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  6 50  1  0
  7 51  1  0
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  9 53  1  0
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 29 74  1  0
 29 75  1  0
 32 76  1  0
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 34 78  1  0
 35 79  1  0
 35 80  1  0
 38 81  1  0
 40 82  1  0
 40 83  1  0
 40 84  1  0
 41 85  1  0
M  END


  Mrv1652302131918172D          

 43 46  0  0  0  0            999 V2000
   -1.8645   -1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395   -1.3329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1195   -2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9041   -2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520   -2.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207    1.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0139    0.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2069    0.2597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744    1.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0459    2.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4264    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5824    1.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4062    1.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8646   -1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -1.3329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9042   -2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -2.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -3.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -3.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -5.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -4.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8809   -5.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139    0.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2469    0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8744    1.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0460    2.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8306    2.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    0.2597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    1.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4063    1.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3495   -0.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495   -0.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520   -3.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   -3.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8809   -5.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   -4.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520   -5.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 37  1  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  6  2  2  0  0  0  0
  3  2  1  0  0  0  0
  2 27  1  0  0  0  0
  4  6  1  0  0  0  0
  4  5  1  0  0  0  0
  6 39  1  0  0  0  0
 15  7  2  0  0  0  0
  7  9  1  0  0  0  0
 10  7  1  0  0  0  0
  8 37  1  0  0  0  0
  9  8  1  0  0  0  0
 12  8  1  0  0  0  0
 10 12  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 16 27  1  0  0  0  0
 18 16  1  0  0  0  0
 21 16  2  0  0  0  0
 38 17  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  2  0  0  0  0
 19 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 25 24  2  0  0  0  0
 25 26  1  0  0  0  0
 28 34  1  0  0  0  0
 29 28  1  0  0  0  0
 38 28  1  0  0  0  0
 31 29  2  0  0  0  0
 29 30  1  0  0  0  0
 31 35  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 39 40  1  0  0  0  0
 40 42  1  0  0  0  0
 42 41  2  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030220

> <DATABASE_NAME>
MIME

> <SMILES>
CCC1=C(C)C(=O)NC1CC1=C(C)C(CCC(O)=O)=C(CC2=C(CCC(O)=O)C(C)=C(CC3NC(=O)C(C=C)=C3C)N2)N1

> <INCHI_IDENTIFIER>
InChI=1S/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/h8,26-27,34-35H,2,7,9-15H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)

> <INCHI_KEY>
KSQFFJKKJAEKTB-UHFFFAOYSA-N

> <FORMULA>
C33H42N4O6

> <MOLECULAR_WEIGHT>
590.7098

> <EXACT_MASS>
590.310435096

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
65.81648608643158

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
3.4648047133333346

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.663163630753027

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.060395027769441

> <JCHEM_PKA_STRONGEST_BASIC>
-0.03763699548826749

> <JCHEM_POLAR_SURFACE_AREA>
164.37999999999997

> <JCHEM_REFRACTIVITY>
166.0859

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-{[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl}-5-[(3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0004158
     RDKit          3D
Urobilinogen
 85 88  0  0  0  0  0  0  0  0999 V2000
   -7.4124    3.8657   -1.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1435    3.6391   -1.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2950    2.8801   -1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0138    2.6581   -1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416    3.1328   -2.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5107    1.8154   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1374    0.4526   -0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083   -0.4787    0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2774   -0.6871    0.5644 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125   -1.5492    1.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836   -1.9225    2.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772   -1.6128    1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1482   -0.4842    1.4721 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742   -0.4891    0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2562    0.5541    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502    1.3953   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7816    2.0726   -0.7295 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128    3.4553   -0.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1163    4.3682   -0.9678 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4472    3.6179   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0949    4.9485   -1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0521    2.4329   -0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5404    2.3127   -1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2021    1.7869    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1320   -1.6168   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765   -2.0234   -1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843   -2.3140    0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848   -3.5580   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7905   -3.5149   -1.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4932   -2.8527   -1.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5370   -3.3033   -1.1216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6095   -1.6144   -2.2951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515   -1.9553    2.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7862   -2.8541    3.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8909   -4.3084    2.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6477   -4.9593    2.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3860   -5.1472    1.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462   -5.3753    3.4718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2663   -1.2606    1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7478   -1.4195    1.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5773    1.7298    0.8161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7241    2.3121    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9081    2.3410    0.6806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9621    3.4939   -0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9832    4.4330   -2.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6670    4.0577   -2.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5432    4.0630   -2.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1610    3.3867   -1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702    2.3708   -3.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5906    2.2715    0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4592    0.5647   -1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1143    0.0303   -1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259   -0.2030    0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2655   -3.0090    2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705   -1.4004    3.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9292    0.2589    2.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2467    0.0493    0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2666    1.2035    1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802    0.6977   -1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121    1.6418   -0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9415    4.8821   -2.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3611    5.3689   -0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3420    5.6426   -1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9926    3.2896   -1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7606    1.6719   -2.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226    2.3897    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5279    1.9559    0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4886    0.7201    0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1538   -3.1533   -1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1056   -1.6815   -1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007   -1.6239   -2.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714   -4.1347    0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5170   -4.1791   -0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529   -4.6211   -1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3861   -3.1317   -2.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192   -1.0228   -2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8306   -2.5302    3.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887   -2.7075    4.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3524   -4.7762    3.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7080   -4.5041    2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8795   -5.1101    4.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0080   -2.5146    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2582   -1.0433    0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0542   -0.9096    2.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5380    1.3422    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 14 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 10 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 33 39  1  0
 39 40  1  0
  6 41  1  0
 41 42  1  0
 42 43  2  0
 42  3  1  0
 39  8  2  0
 27 12  2  0
 22 16  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  5 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  7 51  1  0
  7 52  1  0
  9 53  1  0
 11 54  1  0
 11 55  1  0
 13 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 17 60  1  0
 21 61  1  0
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 26 70  1  0
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 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 32 76  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  0
 35 80  1  0
 38 81  1  0
 40 82  1  0
 40 83  1  0
 40 84  1  0
 41 85  1  0
M  END

HEADER    PROTEIN                                 13-FEB-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-FEB-19         0                                  
HETATM    1  C   UNK     0      -3.480  -2.488   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.465  -3.953   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -1.940  -2.488   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -3.956  -3.953   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.421  -4.429   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.710  -4.858   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.092   2.016   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.759   0.165   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -2.253   0.485   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -3.499   2.642   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.819   4.149   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.529   1.498   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.061   1.659   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.687   3.066   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.758   2.786   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.465  -3.953   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.481  -2.488   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       1.941  -2.488   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       3.956  -3.953   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.421  -4.429   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.711  -4.858   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.711  -6.398   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.044  -7.168   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.711  -9.478   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.044  -8.708   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.378  -9.478   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.000  -4.429   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.759   0.165   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.529   1.498   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.061   1.659   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.499   2.642   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.819   4.149   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.284   4.625   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       2.253   0.485   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       2.092   2.016   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.758   2.786   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.386  -1.242   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.386  -1.242   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.710  -6.398   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.044  -7.168   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.378  -9.478   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.044  -8.708   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.710  -9.478   0.000  0.00  0.00           O+0
CONECT    1   37    3    4                                                  
CONECT    2    6    3   27                                                  
CONECT    3    1    2                                                       
CONECT    4    1    6    5                                                  
CONECT    5    4                                                            
CONECT    6    2    4   39                                                  
CONECT    7   15    9   10                                                  
CONECT    8   37    9   12                                                  
CONECT    9    7    8                                                       
CONECT   10    7   12   11                                                  
CONECT   11   10                                                            
CONECT   12    8   10   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15    7                                                            
CONECT   16   27   18   21                                                  
CONECT   17   38   18   19                                                  
CONECT   18   16   17                                                       
CONECT   19   17   21   20                                                  
CONECT   20   19                                                            
CONECT   21   16   19   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   25                                                       
CONECT   24   25                                                            
CONECT   25   23   24   26                                                  
CONECT   26   25                                                            
CONECT   27    2   16                                                       
CONECT   28   34   29   38                                                  
CONECT   29   28   31   30                                                  
CONECT   30   29                                                            
CONECT   31   29   35   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   28   35                                                       
CONECT   35   31   34   36                                                  
CONECT   36   35                                                            
CONECT   37    1    8                                                       
CONECT   38   17   28                                                       
CONECT   39    6   40                                                       
CONECT   40   39   42                                                       
CONECT   41   42                                                            
CONECT   42   40   41   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

COMPND    HMDB0004158
HETATM    1  C1  UNL     1      -7.412   3.866  -1.851  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.144   3.639  -1.987  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.295   2.880  -1.054  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.014   2.658  -1.211  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.142   3.133  -2.357  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.511   1.815  -0.126  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.137   0.453  -0.721  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.608  -0.479   0.309  1.00  0.00           C  
HETATM    9  N1  UNL     1      -1.277  -0.687   0.564  1.00  0.00           N  
HETATM   10  C9  UNL     1      -1.112  -1.549   1.579  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.184  -1.923   2.132  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.377  -1.613   1.299  1.00  0.00           C  
HETATM   13  N2  UNL     1       2.148  -0.484   1.472  1.00  0.00           N  
HETATM   14  C12 UNL     1       3.174  -0.489   0.617  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.256   0.554   0.485  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.050   1.395  -0.760  1.00  0.00           C  
HETATM   17  N3  UNL     1       2.782   2.073  -0.730  1.00  0.00           N  
HETATM   18  C15 UNL     1       3.013   3.455  -0.927  1.00  0.00           C  
HETATM   19  O1  UNL     1       2.116   4.368  -0.968  1.00  0.00           O  
HETATM   20  C16 UNL     1       4.447   3.618  -1.070  1.00  0.00           C  
HETATM   21  C17 UNL     1       5.095   4.948  -1.295  1.00  0.00           C  
HETATM   22  C18 UNL     1       5.052   2.433  -0.973  1.00  0.00           C  
HETATM   23  C19 UNL     1       6.540   2.313  -1.100  1.00  0.00           C  
HETATM   24  C20 UNL     1       7.202   1.787   0.136  1.00  0.00           C  
HETATM   25  C21 UNL     1       3.132  -1.617  -0.162  1.00  0.00           C  
HETATM   26  C22 UNL     1       4.076  -2.023  -1.231  1.00  0.00           C  
HETATM   27  C23 UNL     1       1.984  -2.314   0.286  1.00  0.00           C  
HETATM   28  C24 UNL     1       1.585  -3.558  -0.361  1.00  0.00           C  
HETATM   29  C25 UNL     1       0.790  -3.515  -1.603  1.00  0.00           C  
HETATM   30  C26 UNL     1      -0.493  -2.853  -1.638  1.00  0.00           C  
HETATM   31  O2  UNL     1      -1.537  -3.303  -1.122  1.00  0.00           O  
HETATM   32  O3  UNL     1      -0.610  -1.614  -2.295  1.00  0.00           O  
HETATM   33  C27 UNL     1      -2.351  -1.955   2.043  1.00  0.00           C  
HETATM   34  C28 UNL     1      -2.786  -2.854   3.107  1.00  0.00           C  
HETATM   35  C29 UNL     1      -2.891  -4.308   2.854  1.00  0.00           C  
HETATM   36  C30 UNL     1      -1.648  -4.959   2.490  1.00  0.00           C  
HETATM   37  O4  UNL     1      -1.386  -5.147   1.287  1.00  0.00           O  
HETATM   38  O5  UNL     1      -0.746  -5.375   3.472  1.00  0.00           O  
HETATM   39  C31 UNL     1      -3.266  -1.261   1.219  1.00  0.00           C  
HETATM   40  C32 UNL     1      -4.748  -1.419   1.336  1.00  0.00           C  
HETATM   41  N4  UNL     1      -4.577   1.730   0.816  1.00  0.00           N  
HETATM   42  C33 UNL     1      -5.724   2.312   0.215  1.00  0.00           C  
HETATM   43  O6  UNL     1      -6.908   2.341   0.681  1.00  0.00           O  
HETATM   44  H1  UNL     1      -7.962   3.494  -0.999  1.00  0.00           H  
HETATM   45  H2  UNL     1      -7.983   4.433  -2.568  1.00  0.00           H  
HETATM   46  H3  UNL     1      -5.667   4.058  -2.882  1.00  0.00           H  
HETATM   47  H4  UNL     1      -3.543   4.063  -2.792  1.00  0.00           H  
HETATM   48  H5  UNL     1      -2.161   3.387  -1.895  1.00  0.00           H  
HETATM   49  H6  UNL     1      -3.070   2.371  -3.152  1.00  0.00           H  
HETATM   50  H7  UNL     1      -2.591   2.271   0.328  1.00  0.00           H  
HETATM   51  H8  UNL     1      -2.459   0.565  -1.578  1.00  0.00           H  
HETATM   52  H9  UNL     1      -4.114   0.030  -1.105  1.00  0.00           H  
HETATM   53  H10 UNL     1      -0.526  -0.203   0.014  1.00  0.00           H  
HETATM   54  H11 UNL     1       0.266  -3.009   2.439  1.00  0.00           H  
HETATM   55  H12 UNL     1       0.370  -1.400   3.134  1.00  0.00           H  
HETATM   56  H13 UNL     1       1.929   0.259   2.189  1.00  0.00           H  
HETATM   57  H14 UNL     1       5.247   0.049   0.422  1.00  0.00           H  
HETATM   58  H15 UNL     1       4.267   1.204   1.376  1.00  0.00           H  
HETATM   59  H16 UNL     1       3.980   0.698  -1.658  1.00  0.00           H  
HETATM   60  H17 UNL     1       1.812   1.642  -0.590  1.00  0.00           H  
HETATM   61  H18 UNL     1       5.941   4.882  -2.014  1.00  0.00           H  
HETATM   62  H19 UNL     1       5.361   5.369  -0.325  1.00  0.00           H  
HETATM   63  H20 UNL     1       4.342   5.643  -1.765  1.00  0.00           H  
HETATM   64  H21 UNL     1       6.993   3.290  -1.334  1.00  0.00           H  
HETATM   65  H22 UNL     1       6.761   1.672  -2.001  1.00  0.00           H  
HETATM   66  H23 UNL     1       8.123   2.390   0.401  1.00  0.00           H  
HETATM   67  H24 UNL     1       6.528   1.956   0.996  1.00  0.00           H  
HETATM   68  H25 UNL     1       7.489   0.720   0.091  1.00  0.00           H  
HETATM   69  H26 UNL     1       4.154  -3.153  -1.276  1.00  0.00           H  
HETATM   70  H27 UNL     1       5.106  -1.681  -1.005  1.00  0.00           H  
HETATM   71  H28 UNL     1       3.801  -1.624  -2.215  1.00  0.00           H  
HETATM   72  H29 UNL     1       0.971  -4.135   0.396  1.00  0.00           H  
HETATM   73  H30 UNL     1       2.517  -4.179  -0.471  1.00  0.00           H  
HETATM   74  H31 UNL     1       0.653  -4.621  -1.898  1.00  0.00           H  
HETATM   75  H32 UNL     1       1.386  -3.132  -2.483  1.00  0.00           H  
HETATM   76  H33 UNL     1       0.219  -1.023  -2.404  1.00  0.00           H  
HETATM   77  H34 UNL     1      -3.831  -2.530   3.455  1.00  0.00           H  
HETATM   78  H35 UNL     1      -2.189  -2.708   4.054  1.00  0.00           H  
HETATM   79  H36 UNL     1      -3.352  -4.776   3.787  1.00  0.00           H  
HETATM   80  H37 UNL     1      -3.708  -4.504   2.084  1.00  0.00           H  
HETATM   81  H38 UNL     1      -0.880  -5.110   4.432  1.00  0.00           H  
HETATM   82  H39 UNL     1      -5.008  -2.515   1.462  1.00  0.00           H  
HETATM   83  H40 UNL     1      -5.258  -1.043   0.454  1.00  0.00           H  
HETATM   84  H41 UNL     1      -5.054  -0.910   2.270  1.00  0.00           H  
HETATM   85  H42 UNL     1      -4.538   1.342   1.766  1.00  0.00           H  
CONECT    1    2    2   44   45
CONECT    2    3   46
CONECT    3    4    4   42
CONECT    4    5    6
CONECT    5   47   48   49
CONECT    6    7   41   50
CONECT    7    8   51   52
CONECT    8    9   39   39
CONECT    9   10   53
CONECT   10   11   33   33
CONECT   11   12   54   55
CONECT   12   13   27   27
CONECT   13   14   56
CONECT   14   15   25   25
CONECT   15   16   57   58
CONECT   16   17   22   59
CONECT   17   18   60
CONECT   18   19   19   20
CONECT   20   21   22   22
CONECT   21   61   62   63
CONECT   22   23
CONECT   23   24   64   65
CONECT   24   66   67   68
CONECT   25   26   27
CONECT   26   69   70   71
CONECT   27   28
CONECT   28   29   72   73
CONECT   29   30   74   75
CONECT   30   31   31   32
CONECT   32   76
CONECT   33   34   39
CONECT   34   35   77   78
CONECT   35   36   79   80
CONECT   36   37   37   38
CONECT   38   81
CONECT   39   40
CONECT   40   82   83   84
CONECT   41   42   85
CONECT   42   43   43
END

HMDB0004158
     RDKit          3D
Urobilinogen
 85 88  0  0  0  0  0  0  0  0999 V2000
   -7.4124    3.8657   -1.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1435    3.6391   -1.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2950    2.8801   -1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0138    2.6581   -1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416    3.1328   -2.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5107    1.8154   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1374    0.4526   -0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083   -0.4787    0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2774   -0.6871    0.5644 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125   -1.5492    1.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836   -1.9225    2.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772   -1.6128    1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1482   -0.4842    1.4721 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742   -0.4891    0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2562    0.5541    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502    1.3953   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7816    2.0726   -0.7295 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128    3.4553   -0.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1163    4.3682   -0.9678 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4472    3.6179   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0949    4.9485   -1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0521    2.4329   -0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5404    2.3127   -1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2021    1.7869    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1320   -1.6168   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765   -2.0234   -1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843   -2.3140    0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848   -3.5580   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7905   -3.5149   -1.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4932   -2.8527   -1.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5370   -3.3033   -1.1216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6095   -1.6144   -2.2951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515   -1.9553    2.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7862   -2.8541    3.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8909   -4.3084    2.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6477   -4.9593    2.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3860   -5.1472    1.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462   -5.3753    3.4718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2663   -1.2606    1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7478   -1.4195    1.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5773    1.7298    0.8161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7241    2.3121    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9081    2.3410    0.6806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9621    3.4939   -0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9832    4.4330   -2.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6670    4.0577   -2.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5432    4.0630   -2.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1610    3.3867   -1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702    2.3708   -3.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5906    2.2715    0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4592    0.5647   -1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1143    0.0303   -1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259   -0.2030    0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2655   -3.0090    2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705   -1.4004    3.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9292    0.2589    2.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2467    0.0493    0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2666    1.2035    1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802    0.6977   -1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121    1.6418   -0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9415    4.8821   -2.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3611    5.3689   -0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3420    5.6426   -1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9926    3.2896   -1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7606    1.6719   -2.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226    2.3897    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5279    1.9559    0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4886    0.7201    0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1538   -3.1533   -1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1056   -1.6815   -1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007   -1.6239   -2.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714   -4.1347    0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5170   -4.1791   -0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529   -4.6211   -1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3861   -3.1317   -2.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192   -1.0228   -2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8306   -2.5302    3.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887   -2.7075    4.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3524   -4.7762    3.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7080   -4.5041    2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8795   -5.1101    4.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0080   -2.5146    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2582   -1.0433    0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0542   -0.9096    2.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5380    1.3422    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
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  6 41  1  0
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 22 16  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
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 41 85  1  0
M  END

Synonyms

Value	Source
D-Urobilinogen	HMDB
Urobilinogen	HMDB

Molecular Formula

C₃₃H₄₂N₄O₆

Average Mass

590.7098

Monoisotopic Mass

590.310435096

IUPAC Name

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

Traditional Name

3-(2-{[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl}-5-[(3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl)propanoic acid

CAS Registry Number

17208-65-0

SMILES

CCC1=C(C)C(=O)NC1CC1=C(C)C(CCC(O)=O)=C(CC2=C(CCC(O)=O)C(C)=C(CC3NC(=O)C(C=C)=C3C)N2)N1

InChI Identifier

InChI=1S/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/h8,26-27,34-35H,2,7,9-15H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)

InChI Key

KSQFFJKKJAEKTB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bilirubins. These are organic compounds containing a dicarboxylic acyclic tetrapyrrole derivative.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Bilirubins

Direct Parent

Bilirubins

Alternative Parents

Substituents

Bilirubin skeleton
Dicarboxylic acid or derivatives
Substituted pyrrole
Pyrrole
Pyrroline
Heteroaromatic compound
Secondary carboxylic acid amide
Lactam
Carboxamide group
Azacycle
Carboxylic acid
Carboxylic acid derivative
Organopnictogen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

biladienes (CHEBI:4260 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.02 g/L	ALOGPS
logP	2.77	ALOGPS
logP	3.46	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	4.06	ChemAxon
pKa (Strongest Basic)	-0.038	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	164.38 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	166.09 m³·mol⁻¹	ChemAxon
Polarizability	65.82 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 (Non-derivatized) - 70eV, Positive	splash10-00di-5600190000-39b380b30d3296452a8a	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-7600019000-726abed506367aa18efc	2017-10-06	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0006-0009110000-22201ddfa15f4e8ab99f	2017-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000090000-e7d752494982063db039	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dj-0200290000-a50512ce586c48b2dd77	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kr-2000920000-82cae0801f5ae06ee29d	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0079-0000090000-c473bc91332a49995cbb	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00ds-1100090000-63230997999368b5e280	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9010220000-1e3be1cd0f823364b481	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0uk9-0000960000-020da40faedc9ba305fc	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fk9-0210930000-047750634ae90193f501	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001j-3712920000-c83ff79b31097b8c2289	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000290000-464cdd1459737f902444	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0k9l-2310790000-058bc692c3cc849a4879	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0076-3970320000-c5bd97c9063dcb386cfd	2021-09-25	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

Membrane

Biospecimen Locations

Blood
Feces
Urine

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
MMDBp0192459	Beta-glucuronidase	Enzyme	P08236	Homo sapiens

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	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Urine	Detected and Quantified	0	2.878	umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	24023812
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	25037050
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Colorectal cancer	HMDB	25037050
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	25496753
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	28842642
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Crohn disease	HMDB	28842642
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Ulcerative colitis	HMDB	28842642
Human Urine	Detected and Quantified	0	2.88	umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	David F. Putnam Composition and Concentrative Properties of Human Urine. NASA Contractor Report. July 1971
Human Urine	Detected and Quantified	0.000	2.878	umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	24023812
Human Urine	Detected and Quantified	0.00	2.88	umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	David F. Putnam Composition and Concentrative Properties of Human Urine. NASA Contractor Report. July 1971
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	25496753
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	28842642
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	25037050
Human Blood	Detected but not Quantified							HMDB

External Links

HMDB ID

HMDB0004158

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023323

KNApSAcK ID

Not Available

Chemspider ID

389649

KEGG Compound ID

C05791

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Urobilinogen

METLIN ID

7021

PubChem Compound

440784

PDB ID

Not Available

ChEBI ID

4260

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Binder L, Smith D, Kupka T, Nelson B, Glass B, Wainscott M, Haynes J: Failure of prediction of liver function test abnormalities with the urine urobilinogen and urine bilirubin assays. Arch Pathol Lab Med. 1989 Jan;113(1):73-6. [PubMed:2642693 ]

Showing metabocard for D-Urobilinogen (MMDBc0030220)

MOL for #<Metabolite:0x00007fdb490f2c70>

3D MOL for #<Metabolite:0x00007fdb490f2c70>

3D SDF for #<Metabolite:0x00007fdb490f2c70>

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PDB for #<Metabolite:0x00007fdb490f2c70>

3D PDB for #<Metabolite:0x00007fdb490f2c70>

SMILES for #<Metabolite:0x00007fdb490f2c70>

INCHI for #<Metabolite:0x00007fdb490f2c70>

Structure for #<Metabolite:0x00007fdb490f2c70>

3D Structure for #<Metabolite:0x00007fdb490f2c70>