Showing metabocard for D-Urobilinogen (MMDBc0030220)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:58:53 UTC
Update Date2022-08-31 17:40:47 UTC
Metabolite IDMMDBc0030220
Metabolite Identification
Common NameD-Urobilinogen
DescriptionUrobilinogen 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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x0000560be08fef20>


  Mrv1652302131918172D          

 43 46  0  0  0  0            999 V2000
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M  END
Download

3D MOL for #<Metabolite:0x0000560be08fef20>

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
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   -5.2950    2.8801   -1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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M  END
Download

3D SDF for #<Metabolite:0x0000560be08fef20>


  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
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   -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
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   -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
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   -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
    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
    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
    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

$$$$
Download

3D-SDF for #<Metabolite:0x0000560be08fef20>

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
 21 62  1  0
 21 63  1  0
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 23 65  1  0
 24 66  1  0
 24 67  1  0
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 26 70  1  0
 26 71  1  0
 28 72  1  0
 28 73  1  0
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 29 75  1  0
 32 76  1  0
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 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
Download

PDB for #<Metabolite:0x0000560be08fef20>

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
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3D PDB for #<Metabolite:0x0000560be08fef20>

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
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SMILES for #<Metabolite:0x0000560be08fef20>

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
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INCHI for #<Metabolite:0x0000560be08fef20>

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)
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Synonyms
ValueSource
D-UrobilinogenHMDB
UrobilinogenHMDB
Molecular FormulaC33H42N4O6
Average Mass590.7098
Monoisotopic Mass590.310435096
IUPAC Name3-(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 Name3-(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 Number17208-65-0
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 KeyKSQFFJKKJAEKTB-UHFFFAOYSA-N