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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (19) Show 19 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-17 01:26:11 UTC

Update Date

2021-09-14 15:47:57 UTC

HMDB ID

HMDB0060511

Secondary Accession Numbers

HMDB60511

Metabolite Identification

Common Name

SN38 glucuronide

Description

SN38 glucuronide is a metabolite of irinotecan. Irinotecan is a drug used for the treatment of cancer. Irinotecan prevents DNA from unwinding by inhibition of topoisomerase 1. In chemical terms, it is a semisynthetic analogue of the natural alkaloid camptothecin. Its main use is in colon cancer, in particular, in combination with other chemotherapy agents. This includes the regimen FOLFIRI, which consists of infusional 5-fluorouracil, leucovorin, and irinotecan. Irinotecan received accelerated approval by the U.S. (Wikipedia)

Structure

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


  Mrv0541 05161318262D          

 41 46  0  0  0  0            999 V2000
    4.1125    1.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143    5.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6646    2.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3026    5.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0657    4.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2588    5.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7686    3.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9707    4.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352    2.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1018    3.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3207    4.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4096    2.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    3.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9088    3.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637    4.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7067    4.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4247    5.2739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
 11  5  1  0  0  0  0
 11  7  2  0  0  0  0
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 40 11  1  0  0  0  0
 26 40  1  6  0  0  0
 41 23  1  0  0  0  0
 41 26  1  0  0  0  0
M  END

HMDB0060511
     RDKit          3D
SN38 glucuronide
 69 74  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05161318262D          

 41 46  0  0  0  0            999 V2000
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 13  7  1  0  0  0  0
 13 12  2  0  0  0  0
 14  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 10  1  0  0  0  0
 16  8  1  0  0  0  0
 16 15  2  0  0  0  0
 17  6  1  0  0  0  0
 17 13  1  0  0  0  0
 18  8  2  0  0  0  0
 19 14  2  0  0  0  0
 19 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 15  1  0  0  0  0
 23 25  1  6  0  0  0
 26 22  1  0  0  0  0
 28  4  1  6  0  0  0
 28 16  1  0  0  0  0
 28 27  1  0  0  0  0
 29 17  2  0  0  0  0
 29 19  1  0  0  0  0
 30  9  1  0  0  0  0
 30 18  1  0  0  0  0
 30 24  1  0  0  0  0
 20 31  1  6  0  0  0
 21 32  1  1  0  0  0
 22 33  1  1  0  0  0
 34 24  2  0  0  0  0
 35 25  2  0  0  0  0
 36 25  1  0  0  0  0
 37 27  2  0  0  0  0
 28 38  1  1  0  0  0
 39 10  1  0  0  0  0
 39 27  1  0  0  0  0
 40 11  1  0  0  0  0
 26 40  1  6  0  0  0
 41 23  1  0  0  0  0
 41 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060511

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=C2C=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=CC2=NC2=C1CN1C2=CC2=C(COC(=O)[C@]2(O)CC)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H28N2O11/c1-3-12-13-7-11(40-26-22(33)20(31)21(32)23(41-26)25(35)36)5-6-17(13)29-19-14(12)9-30-18(19)8-16-15(24(30)34)10-39-27(37)28(16,38)4-2/h5-8,20-23,26,31-33,38H,3-4,9-10H2,1-2H3,(H,35,36)/t20-,21-,22+,23-,26+,28-/m0/s1

> <INCHI_KEY>
SSJQVDUAKDRWTA-CAYKMONMSA-N

> <FORMULA>
C28H28N2O11

> <MOLECULAR_WEIGHT>
568.5287

> <EXACT_MASS>
568.169309748

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
57.460394663360866

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
-1.1698076610052224

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.592706388486787

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.103252764331829

> <JCHEM_PKA_STRONGEST_BASIC>
3.956237602088073

> <JCHEM_POLAR_SURFACE_AREA>
196.17999999999995

> <JCHEM_REFRACTIVITY>
138.1274

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
SN38 glucuronide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060511
     RDKit          3D
SN38 glucuronide
 69 74  0  0  0  0  0  0  0  0999 V2000
    0.5718   -1.9239   -2.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036   -2.3016   -1.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0687   -1.2087   -0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3076   -1.1729   -0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236   -0.1728    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2180    0.7829    0.6998 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1368    0.7877    0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836    1.7414    1.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2521    1.7535    1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9487    0.7600    0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3096    0.7595    0.4626 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1817   -0.1240   -0.1728 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9371   -0.7892    0.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1273   -0.2420    1.0966 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4644   -0.4244    2.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6794   -1.0317    3.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6434    0.0673    3.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829    1.2063    0.6731 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5320    1.6284    1.1293 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    1.1615   -0.8493 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4718    2.4186   -1.3978 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9725    0.5355   -1.2621 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2140   -0.3238   -2.3374 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744   -0.1974   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7794   -0.2233   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3967   -0.3525    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4445    0.3614    0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7413   -0.0207    0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9733   -1.1539   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8818   -1.8246   -0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1064   -2.8633   -1.6456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6102   -1.4497   -0.7354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3806   -2.0420   -1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3672   -1.6260   -0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1679   -1.3465    0.4168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0096   -0.1857    1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8416    0.0362    2.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8994    0.7534    0.8822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4669    1.3759    2.0529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2864    1.7747   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4490    2.6265    0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1940   -0.8917   -3.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5531   -2.0733   -3.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1884   -2.5921   -3.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0579   -3.2072   -1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077   -2.5836   -1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391    2.5203    1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8242    2.5231    1.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5814   -0.9072   -0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9371   -0.8023    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5449   -0.3016    2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4594    1.8479    1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2534    1.4682    0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0868    0.4694   -1.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1652    2.3844   -2.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3145    1.3502   -1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5254   -1.0339   -2.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150   -1.0018   -0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2401    1.2338    1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3010   -2.0800   -2.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2211   -3.0627   -0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7990   -1.0965   -1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3797   -2.7142   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1098    0.7554    2.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4730    1.2531   -1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4173    2.4628   -0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4585    3.5374   -0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4103    2.0864    0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2735    2.9255    1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 10 24  1  0
 24 25  2  0
  5 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 29 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  1
 38 40  1  0
 40 41  1  0
 25  3  1  0
 32 26  1  0
 33  4  1  0
 25  7  1  0
 38 28  1  0
 22 12  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  8 47  1  0
  9 48  1  0
 12 49  1  6
 14 50  1  6
 17 51  1  0
 18 52  1  1
 19 53  1  0
 20 54  1  6
 21 55  1  0
 22 56  1  6
 23 57  1  0
 24 58  1  0
 27 59  1  0
 33 60  1  0
 33 61  1  0
 34 62  1  0
 34 63  1  0
 39 64  1  0
 40 65  1  0
 40 66  1  0
 41 67  1  0
 41 68  1  0
 41 69  1  0
M  END

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         0                                  
HETATM    1  C   UNK     0       7.677   2.978   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.960  10.983   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.707   4.123   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.565  10.768   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.323   9.020   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.816   9.341   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.768   6.411   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.679   8.516   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.479   5.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.190   6.411   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.799   7.556   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.231   5.587   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.262   6.732   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.725   5.907   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.696   6.732   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.172   8.196   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.786   8.196   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.709   7.372   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.249   7.372   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.872   9.204   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.396  10.669   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.842   8.060   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.890  10.989   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.727   5.587   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.414  12.454   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.335   8.380   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.365   9.020   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.142   9.341   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       7.280   8.516   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       4.233   5.907   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0      18.379   8.884   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      17.427  11.813   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      16.318   6.595   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.251   4.123   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      12.908  12.774   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      15.445  13.598   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -1.395  10.165   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       2.448  10.157   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -0.840   7.556   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      13.305   7.236   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      13.859   9.845   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1   12                                                       
CONECT    4    2   28                                                       
CONECT    5    6   11                                                       
CONECT    6    5   17                                                       
CONECT    7   11   13                                                       
CONECT    8   16   18                                                       
CONECT    9   14   30                                                       
CONECT   10   15   39                                                       
CONECT   11    5    7   40                                                  
CONECT   12    3   13   14                                                  
CONECT   13    7   12   17                                                  
CONECT   14    9   12   19                                                  
CONECT   15   10   16   24                                                  
CONECT   16    8   15   28                                                  
CONECT   17    6   13   29                                                  
CONECT   18    8   19   30                                                  
CONECT   19   14   18   29                                                  
CONECT   20   21   22   31                                                  
CONECT   21   20   23   32                                                  
CONECT   22   20   26   33                                                  
CONECT   23   21   25   41                                                  
CONECT   24   15   30   34                                                  
CONECT   25   23   35   36                                                  
CONECT   26   22   40   41                                                  
CONECT   27   28   37   39                                                  
CONECT   28    4   16   27   38                                             
CONECT   29   17   19                                                       
CONECT   30    9   18   24                                                  
CONECT   31   20                                                            
CONECT   32   21                                                            
CONECT   33   22                                                            
CONECT   34   24                                                            
CONECT   35   25                                                            
CONECT   36   25                                                            
CONECT   37   27                                                            
CONECT   38   28                                                            
CONECT   39   10   27                                                       
CONECT   40   11   26                                                       
CONECT   41   23   26                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   92    0
END

COMPND    HMDB0060511
HETATM    1  C1  UNL     1       0.572  -1.924  -2.940  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.704  -2.302  -1.472  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.069  -1.209  -0.703  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.308  -1.173  -0.629  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.924  -0.173   0.074  1.00  0.00           C  
HETATM    6  N1  UNL     1      -1.218   0.783   0.700  1.00  0.00           N  
HETATM    7  C6  UNL     1       0.137   0.788   0.654  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.884   1.741   1.271  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.252   1.753   1.223  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.949   0.760   0.519  1.00  0.00           C  
HETATM   11  O1  UNL     1       4.310   0.760   0.463  1.00  0.00           O  
HETATM   12  C10 UNL     1       5.182  -0.124  -0.173  1.00  0.00           C  
HETATM   13  O2  UNL     1       5.937  -0.789   0.767  1.00  0.00           O  
HETATM   14  C11 UNL     1       7.127  -0.242   1.097  1.00  0.00           C  
HETATM   15  C12 UNL     1       7.464  -0.424   2.551  1.00  0.00           C  
HETATM   16  O3  UNL     1       6.679  -1.032   3.322  1.00  0.00           O  
HETATM   17  O4  UNL     1       8.643   0.067   3.086  1.00  0.00           O  
HETATM   18  C13 UNL     1       7.283   1.206   0.673  1.00  0.00           C  
HETATM   19  O5  UNL     1       8.532   1.628   1.129  1.00  0.00           O  
HETATM   20  C14 UNL     1       7.249   1.162  -0.849  1.00  0.00           C  
HETATM   21  O6  UNL     1       7.472   2.419  -1.398  1.00  0.00           O  
HETATM   22  C15 UNL     1       5.973   0.536  -1.262  1.00  0.00           C  
HETATM   23  O7  UNL     1       6.214  -0.324  -2.337  1.00  0.00           O  
HETATM   24  C16 UNL     1       2.174  -0.197  -0.099  1.00  0.00           C  
HETATM   25  C17 UNL     1       0.779  -0.223  -0.058  1.00  0.00           C  
HETATM   26  C18 UNL     1      -3.397  -0.352   0.005  1.00  0.00           C  
HETATM   27  C19 UNL     1      -4.445   0.361   0.528  1.00  0.00           C  
HETATM   28  C20 UNL     1      -5.741  -0.021   0.314  1.00  0.00           C  
HETATM   29  C21 UNL     1      -5.973  -1.154  -0.450  1.00  0.00           C  
HETATM   30  C22 UNL     1      -4.882  -1.825  -0.946  1.00  0.00           C  
HETATM   31  O8  UNL     1      -5.106  -2.863  -1.646  1.00  0.00           O  
HETATM   32  N2  UNL     1      -3.610  -1.450  -0.735  1.00  0.00           N  
HETATM   33  C23 UNL     1      -2.381  -2.042  -1.182  1.00  0.00           C  
HETATM   34  C24 UNL     1      -7.367  -1.626  -0.723  1.00  0.00           C  
HETATM   35  O9  UNL     1      -8.168  -1.347   0.417  1.00  0.00           O  
HETATM   36  C25 UNL     1      -8.010  -0.186   1.160  1.00  0.00           C  
HETATM   37  O10 UNL     1      -8.842   0.036   2.075  1.00  0.00           O  
HETATM   38  C26 UNL     1      -6.899   0.753   0.882  1.00  0.00           C  
HETATM   39  O11 UNL     1      -6.467   1.376   2.053  1.00  0.00           O  
HETATM   40  C27 UNL     1      -7.286   1.775  -0.148  1.00  0.00           C  
HETATM   41  C28 UNL     1      -8.449   2.627   0.304  1.00  0.00           C  
HETATM   42  H1  UNL     1       0.194  -0.892  -3.081  1.00  0.00           H  
HETATM   43  H2  UNL     1       1.553  -2.073  -3.436  1.00  0.00           H  
HETATM   44  H3  UNL     1      -0.188  -2.592  -3.390  1.00  0.00           H  
HETATM   45  H4  UNL     1       0.058  -3.207  -1.272  1.00  0.00           H  
HETATM   46  H5  UNL     1       1.708  -2.584  -1.187  1.00  0.00           H  
HETATM   47  H6  UNL     1       0.339   2.520   1.821  1.00  0.00           H  
HETATM   48  H7  UNL     1       2.824   2.523   1.722  1.00  0.00           H  
HETATM   49  H8  UNL     1       4.581  -0.907  -0.676  1.00  0.00           H  
HETATM   50  H9  UNL     1       7.937  -0.802   0.551  1.00  0.00           H  
HETATM   51  H10 UNL     1       9.545  -0.302   2.753  1.00  0.00           H  
HETATM   52  H11 UNL     1       6.459   1.848   1.012  1.00  0.00           H  
HETATM   53  H12 UNL     1       9.253   1.468   0.466  1.00  0.00           H  
HETATM   54  H13 UNL     1       8.087   0.469  -1.138  1.00  0.00           H  
HETATM   55  H14 UNL     1       7.165   2.384  -2.349  1.00  0.00           H  
HETATM   56  H15 UNL     1       5.315   1.350  -1.686  1.00  0.00           H  
HETATM   57  H16 UNL     1       5.525  -1.034  -2.348  1.00  0.00           H  
HETATM   58  H17 UNL     1       2.615  -1.002  -0.672  1.00  0.00           H  
HETATM   59  H18 UNL     1      -4.240   1.234   1.115  1.00  0.00           H  
HETATM   60  H19 UNL     1      -2.301  -2.080  -2.281  1.00  0.00           H  
HETATM   61  H20 UNL     1      -2.221  -3.063  -0.791  1.00  0.00           H  
HETATM   62  H21 UNL     1      -7.799  -1.097  -1.606  1.00  0.00           H  
HETATM   63  H22 UNL     1      -7.380  -2.714  -0.899  1.00  0.00           H  
HETATM   64  H23 UNL     1      -6.110   0.755   2.708  1.00  0.00           H  
HETATM   65  H24 UNL     1      -7.473   1.253  -1.103  1.00  0.00           H  
HETATM   66  H25 UNL     1      -6.417   2.463  -0.281  1.00  0.00           H  
HETATM   67  H26 UNL     1      -8.458   3.537  -0.331  1.00  0.00           H  
HETATM   68  H27 UNL     1      -9.410   2.086   0.155  1.00  0.00           H  
HETATM   69  H28 UNL     1      -8.273   2.925   1.339  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3   45   46
CONECT    3    4    4   25
CONECT    4    5   33
CONECT    5    6    6   26
CONECT    6    7
CONECT    7    8    8   25
CONECT    8    9   47
CONECT    9   10   10   48
CONECT   10   11   24
CONECT   11   12
CONECT   12   13   22   49
CONECT   13   14
CONECT   14   15   18   50
CONECT   15   16   16   17
CONECT   17   51
CONECT   18   19   20   52
CONECT   19   53
CONECT   20   21   22   54
CONECT   21   55
CONECT   22   23   56
CONECT   23   57
CONECT   24   25   25   58
CONECT   26   27   27   32
CONECT   27   28   59
CONECT   28   29   29   38
CONECT   29   30   34
CONECT   30   31   31   32
CONECT   32   33
CONECT   33   60   61
CONECT   34   35   62   63
CONECT   35   36
CONECT   36   37   37   38
CONECT   38   39   40
CONECT   39   64
CONECT   40   41   65   66
CONECT   41   67   68   69
END

HMDB0060511
     RDKit          3D
SN38 glucuronide
 69 74  0  0  0  0  0  0  0  0999 V2000
    0.5718   -1.9239   -2.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036   -2.3016   -1.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0687   -1.2087   -0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3076   -1.1729   -0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236   -0.1728    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2180    0.7829    0.6998 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1368    0.7877    0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836    1.7414    1.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2521    1.7535    1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9487    0.7600    0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3096    0.7595    0.4626 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1817   -0.1240   -0.1728 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9371   -0.7892    0.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1273   -0.2420    1.0966 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4644   -0.4244    2.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6794   -1.0317    3.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6434    0.0673    3.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829    1.2063    0.6731 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5320    1.6284    1.1293 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    1.1615   -0.8493 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4718    2.4186   -1.3978 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9725    0.5355   -1.2621 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2140   -0.3238   -2.3374 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744   -0.1974   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7794   -0.2233   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3967   -0.3525    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4445    0.3614    0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7413   -0.0207    0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9733   -1.1539   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8818   -1.8246   -0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1064   -2.8633   -1.6456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6102   -1.4497   -0.7354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3806   -2.0420   -1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3672   -1.6260   -0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1679   -1.3465    0.4168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0096   -0.1857    1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8416    0.0362    2.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8994    0.7534    0.8822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4669    1.3759    2.0529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2864    1.7747   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4490    2.6265    0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1940   -0.8917   -3.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5531   -2.0733   -3.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1884   -2.5921   -3.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0579   -3.2072   -1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077   -2.5836   -1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391    2.5203    1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8242    2.5231    1.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5814   -0.9072   -0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9371   -0.8023    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5449   -0.3016    2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4594    1.8479    1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2534    1.4682    0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0868    0.4694   -1.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1652    2.3844   -2.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3145    1.3502   -1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5254   -1.0339   -2.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150   -1.0018   -0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2401    1.2338    1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3010   -2.0800   -2.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2211   -3.0627   -0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7990   -1.0965   -1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3797   -2.7142   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1098    0.7554    2.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4730    1.2531   -1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4173    2.4628   -0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4585    3.5374   -0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4103    2.0864    0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2735    2.9255    1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 10 24  1  0
 24 25  2  0
  5 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 29 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  1
 38 40  1  0
 40 41  1  0
 25  3  1  0
 32 26  1  0
 33  4  1  0
 25  7  1  0
 38 28  1  0
 22 12  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  8 47  1  0
  9 48  1  0
 12 49  1  6
 14 50  1  6
 17 51  1  0
 18 52  1  1
 19 53  1  0
 20 54  1  6
 21 55  1  0
 22 56  1  6
 23 57  1  0
 24 58  1  0
 27 59  1  0
 33 60  1  0
 33 61  1  0
 34 62  1  0
 34 63  1  0
 39 64  1  0
 40 65  1  0
 40 66  1  0
 41 67  1  0
 41 68  1  0
 41 69  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
sn-38g	Kegg
7-Ethyl-10-hydroxycamptothecin beta-glucuronide	HMDB
sn 38g	HMDB
7-Ethyl-10-hydroxycamptothecin glucuronide	HMDB

Chemical Formula

C₂₈H₂₈N₂O₁₁

Average Molecular Weight

568.5287

Monoisotopic Molecular Weight

568.169309748

IUPAC Name

(2S,3S,4S,5R,6S)-6-{[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

SN38 glucuronide

CAS Registry Number

Not Available

SMILES

CCC1=C2C=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=CC2=NC2=C1CN1C2=CC2=C(COC(=O)[C@]2(O)CC)C1=O

InChI Identifier

InChI=1S/C28H28N2O11/c1-3-12-13-7-11(40-26-22(33)20(31)21(32)23(41-26)25(35)36)5-6-17(13)29-19-14(12)9-30-18(19)8-16-15(24(30)34)10-39-27(37)28(16,38)4-2/h5-8,20-23,26,31-33,38H,3-4,9-10H2,1-2H3,(H,35,36)/t20-,21-,22+,23-,26+,28-/m0/s1

InChI Key

SSJQVDUAKDRWTA-CAYKMONMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as camptothecins. These are heterocyclic compounds comprising a planar pentacyclic ring structure, that includes a pyrrolo[3,4-beta]-quinoline moiety (rings A, B and C), conjugated pyridone moiety (ring D) and one chiral center at position 20 within the alpha-hydroxy lactone ring with (S) configuration (the E-ring).

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Camptothecins

Sub Class

Not Available

Direct Parent

Camptothecins

Alternative Parents

Substituents

Camptothecin
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Pyranopyridine
Quinoline
Beta-hydroxy acid
Pyridinone
Dicarboxylic acid or derivatives
Hydroxy acid
Monosaccharide
Oxane
Pyran
Pyridine
Benzenoid
Tertiary alcohol
Heteroaromatic compound
Secondary alcohol
Lactone
Lactam
Carboxylic acid ester
Carboxylic acid derivative
Azacycle
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

pyranoindolizinoquinoline (CHEBI:8990 )

Ontology

Not Available

Liver (HMDB: HMDB0060511)
Kidney (HMDB: HMDB0060511)

Biofluid or Excreta

Non-excretory biofluid

Blood (HMDB: HMDB0060511)

Excreta

Urine (HMDB: HMDB0060511)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.25 g/L	ALOGPS
logP	0.62	ALOGPS
logP	-1.2	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.1	ChemAxon
pKa (Strongest Basic)	3.96	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	196.18 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	138.13 m³·mol⁻¹	ChemAxon
Polarizability	57.46 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	228.643	31661259
DarkChem	[M-H]-	226.487	31661259
DeepCCS	[M+H]+	228.232	30932474
DeepCCS	[M-H]-	226.337	30932474
DeepCCS	[M-2H]-	260.256	30932474
DeepCCS	[M+Na]+	234.239	30932474
AllCCS	[M+H]+	228.0	32859911
AllCCS	[M+H-H2O]+	226.5	32859911
AllCCS	[M+NH4]+	229.4	32859911
AllCCS	[M+Na]+	229.7	32859911
AllCCS	[M-H]-	225.0	32859911
AllCCS	[M+Na-2H]-	226.9	32859911
AllCCS	[M+HCOO]-	229.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
SN38 glucuronide	CCC1=C2C=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=CC2=NC2=C1CN1C2=CC2=C(COC(=O)[C@]2(O)CC)C1=O	5366.3	Standard polar	33892256
SN38 glucuronide	CCC1=C2C=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=CC2=NC2=C1CN1C2=CC2=C(COC(=O)[C@]2(O)CC)C1=O	4179.0	Standard non polar	33892256
SN38 glucuronide	CCC1=C2C=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=CC2=NC2=C1CN1C2=CC2=C(COC(=O)[C@]2(O)CC)C1=O	5268.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
SN38 glucuronide,1TMS,isomer #1	CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C=C12	4747.4	Semi standard non polar	33892256
SN38 glucuronide,1TMS,isomer #2	CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C=C12	4755.6	Semi standard non polar	33892256
SN38 glucuronide,1TMS,isomer #3	CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C=C12	4748.7	Semi standard non polar	33892256
SN38 glucuronide,1TMS,isomer #4	CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C=C12	4714.7	Semi standard non polar	33892256
SN38 glucuronide,1TMS,isomer #5	CCC1=C2CN3C(=CC4=C(COC(=O)[C@@]4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C=C12	4797.4	Semi standard non polar	33892256
SN38 glucuronide,2TMS,isomer #1	CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C=C12	4646.3	Semi standard non polar	33892256
SN38 glucuronide,2TMS,isomer #10	CCC1=C2CN3C(=CC4=C(COC(=O)[C@@]4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C=C12	4667.8	Semi standard non polar	33892256
SN38 glucuronide,2TMS,isomer #2	CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C=C12	4644.2	Semi standard non polar	33892256
SN38 glucuronide,2TMS,isomer #3	CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C=C12	4650.8	Semi standard non polar	33892256
SN38 glucuronide,2TMS,isomer #4	CCC1=C2CN3C(=CC4=C(COC(=O)[C@@]4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C=C12	4690.8	Semi standard non polar	33892256
SN38 glucuronide,2TMS,isomer #5	CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C=C12	4622.3	Semi standard non polar	33892256
SN38 glucuronide,2TMS,isomer #6	CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C12	4651.7	Semi standard non polar	33892256
SN38 glucuronide,2TMS,isomer #7	CCC1=C2CN3C(=CC4=C(COC(=O)[C@@]4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C=C12	4687.3	Semi standard non polar	33892256
SN38 glucuronide,2TMS,isomer #8	CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C=C12	4629.5	Semi standard non polar	33892256
SN38 glucuronide,2TMS,isomer #9	CCC1=C2CN3C(=CC4=C(COC(=O)[C@@]4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C=C12	4693.1	Semi standard non polar	33892256
SN38 glucuronide,3TMS,isomer #1	CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C=C12	4587.9	Semi standard non polar	33892256
SN38 glucuronide,3TMS,isomer #10	CCC1=C2CN3C(=CC4=C(COC(=O)[C@@]4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C=C12	4595.6	Semi standard non polar	33892256
SN38 glucuronide,3TMS,isomer #2	CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C=C12	4605.4	Semi standard non polar	33892256
SN38 glucuronide,3TMS,isomer #3	CCC1=C2CN3C(=CC4=C(COC(=O)[C@@]4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C=C12	4610.1	Semi standard non polar	33892256
SN38 glucuronide,3TMS,isomer #4	CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C12	4619.9	Semi standard non polar	33892256
SN38 glucuronide,3TMS,isomer #5	CCC1=C2CN3C(=CC4=C(COC(=O)[C@@]4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C=C12	4609.9	Semi standard non polar	33892256
SN38 glucuronide,3TMS,isomer #6	CCC1=C2CN3C(=CC4=C(COC(=O)[C@@]4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C=C12	4614.3	Semi standard non polar	33892256
SN38 glucuronide,3TMS,isomer #7	CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C12	4581.5	Semi standard non polar	33892256
SN38 glucuronide,3TMS,isomer #8	CCC1=C2CN3C(=CC4=C(COC(=O)[C@@]4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C=C12	4572.1	Semi standard non polar	33892256
SN38 glucuronide,3TMS,isomer #9	CCC1=C2CN3C(=CC4=C(COC(=O)[C@@]4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C12	4615.4	Semi standard non polar	33892256
SN38 glucuronide,4TMS,isomer #1	CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C12	4588.4	Semi standard non polar	33892256
SN38 glucuronide,4TMS,isomer #2	CCC1=C2CN3C(=CC4=C(COC(=O)[C@@]4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C=C12	4540.0	Semi standard non polar	33892256
SN38 glucuronide,4TMS,isomer #3	CCC1=C2CN3C(=CC4=C(COC(=O)[C@@]4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C=C12	4556.6	Semi standard non polar	33892256
SN38 glucuronide,4TMS,isomer #4	CCC1=C2CN3C(=CC4=C(COC(=O)[C@@]4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C12	4573.0	Semi standard non polar	33892256
SN38 glucuronide,4TMS,isomer #5	CCC1=C2CN3C(=CC4=C(COC(=O)[C@@]4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C12	4534.8	Semi standard non polar	33892256
SN38 glucuronide,1TBDMS,isomer #1	CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C=C12	4936.0	Semi standard non polar	33892256
SN38 glucuronide,1TBDMS,isomer #2	CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C=C12	4943.5	Semi standard non polar	33892256
SN38 glucuronide,1TBDMS,isomer #3	CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C=C12	4944.1	Semi standard non polar	33892256
SN38 glucuronide,1TBDMS,isomer #4	CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C=C12	4943.7	Semi standard non polar	33892256
SN38 glucuronide,1TBDMS,isomer #5	CCC1=C2CN3C(=CC4=C(COC(=O)[C@@]4(CC)O[Si](C)(C)C(C)(C)C)C3=O)C2=NC2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C=C12	4982.7	Semi standard non polar	33892256
SN38 glucuronide,2TBDMS,isomer #1	CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C=C12	5042.7	Semi standard non polar	33892256
SN38 glucuronide,2TBDMS,isomer #10	CCC1=C2CN3C(=CC4=C(COC(=O)[C@@]4(CC)O[Si](C)(C)C(C)(C)C)C3=O)C2=NC2=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C=C12	5032.0	Semi standard non polar	33892256
SN38 glucuronide,2TBDMS,isomer #2	CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C=C12	5022.5	Semi standard non polar	33892256
SN38 glucuronide,2TBDMS,isomer #3	CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C=C12	5031.3	Semi standard non polar	33892256
SN38 glucuronide,2TBDMS,isomer #4	CCC1=C2CN3C(=CC4=C(COC(=O)[C@@]4(CC)O[Si](C)(C)C(C)(C)C)C3=O)C2=NC2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C=C12	5037.8	Semi standard non polar	33892256
SN38 glucuronide,2TBDMS,isomer #5	CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C=C12	5016.0	Semi standard non polar	33892256
SN38 glucuronide,2TBDMS,isomer #6	CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C=C12	5030.7	Semi standard non polar	33892256
SN38 glucuronide,2TBDMS,isomer #7	CCC1=C2CN3C(=CC4=C(COC(=O)[C@@]4(CC)O[Si](C)(C)C(C)(C)C)C3=O)C2=NC2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C=C12	5034.2	Semi standard non polar	33892256
SN38 glucuronide,2TBDMS,isomer #8	CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C=C12	5030.4	Semi standard non polar	33892256
SN38 glucuronide,2TBDMS,isomer #9	CCC1=C2CN3C(=CC4=C(COC(=O)[C@@]4(CC)O[Si](C)(C)C(C)(C)C)C3=O)C2=NC2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C=C12	5039.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - SN38 glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fkl-5100390000-1ec43087b83f26748d87	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SN38 glucuronide GC-MS (1 TMS) - 70eV, Positive	splash10-0092-9311277000-c1c07e9db55581211f9e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SN38 glucuronide GC-MS ("SN38 glucuronide,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SN38 glucuronide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SN38 glucuronide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SN38 glucuronide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SN38 glucuronide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SN38 glucuronide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SN38 glucuronide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SN38 glucuronide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SN38 glucuronide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SN38 glucuronide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SN38 glucuronide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SN38 glucuronide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SN38 glucuronide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SN38 glucuronide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SN38 glucuronide GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SN38 glucuronide GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SN38 glucuronide GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SN38 glucuronide GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SN38 glucuronide GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SN38 glucuronide GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SN38 glucuronide GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SN38 glucuronide GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SN38 glucuronide GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SN38 glucuronide 10V, Positive-QTOF	splash10-0fr6-0009080000-5f1a65f43e213c62eeeb	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SN38 glucuronide 20V, Positive-QTOF	splash10-0006-0039010000-2585cc0e99f4ba0dc2b7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SN38 glucuronide 40V, Positive-QTOF	splash10-0006-1195000000-be2f080bb0e154f9465b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SN38 glucuronide 10V, Negative-QTOF	splash10-01bc-0103090000-b768445c1a809e7a7461	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SN38 glucuronide 20V, Negative-QTOF	splash10-0007-1109040000-c2cdd95f3d8b534e6630	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SN38 glucuronide 40V, Negative-QTOF	splash10-0536-2029000000-490976843fd8c2f8cbee	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SN38 glucuronide 10V, Positive-QTOF	splash10-0f6x-0205090000-21cd0581169878a8b62e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SN38 glucuronide 20V, Positive-QTOF	splash10-00kf-1207790000-f936261c4889fad4bb73	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SN38 glucuronide 40V, Positive-QTOF	splash10-01ox-6609310000-82c22e942beeeb858a5f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SN38 glucuronide 10V, Negative-QTOF	splash10-014i-0003090000-d5fbf0139573b5ce8301	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SN38 glucuronide 20V, Negative-QTOF	splash10-03xv-2209080000-9c6c71700366955e57c5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SN38 glucuronide 40V, Negative-QTOF	splash10-0006-2009010000-1d16a1da36662bd2efac	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Name	SMPDB/PathBank	KEGG
Irinotecan Action Pathway		Not Available
Irinotecan Metabolism Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C11376

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

443154

PDB ID

Not Available

ChEBI ID

8990

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Only showing the first 10 proteins. There are 19 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 2B28

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme has glucuronidating capacity with steroid substrates such as 5-beta-androstane 3-alpha,17-beta-diol, estradiol, ADT, eugenol and bile acids. Only isoform 1 seems to be active.
Gene Name:: UGT2B28
Uniprot ID:: Q9BY64
Molecular weight:: 38742.9

Reactions

SN-38 + Uridine diphosphate glucuronic acid → SN38 glucuronide + Uridine 5'-diphosphate	details

Enzyme Details

2. UDP-glucuronosyltransferase 2B4

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme is active on polyhydroxylated estrogens (such as estriol, 4-hydroxyestrone and 2-hydroxyestriol) and xenobiotics (such as 4-methylumbelliferone, 1-naphthol, 4-nitrophenol, 2-aminophenol, 4-hydroxybiphenyl and menthol). It is capable of 6 alpha-hydroxyglucuronidation of hyodeoxycholic acid.
Gene Name:: UGT2B4
Uniprot ID:: P06133
Molecular weight:: 60512.035

Reactions

SN-38 + Uridine diphosphate glucuronic acid → SN38 glucuronide + Uridine 5'-diphosphate	details

Enzyme Details

3. UDP-glucuronosyltransferase 1-4

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate.
Gene Name:: UGT1A4
Uniprot ID:: P22310
Molecular weight:: 60024.535

Reactions

SN-38 + Uridine diphosphate glucuronic acid → SN38 glucuronide + Uridine 5'-diphosphate	details

Enzyme Details

4. UDP-glucuronosyltransferase 2B10

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds.
Gene Name:: UGT2B10
Uniprot ID:: P36537
Molecular weight:: 60773.485

Reactions

SN-38 + Uridine diphosphate glucuronic acid → SN38 glucuronide + Uridine 5'-diphosphate	details

Enzyme Details

5. UDP-glucuronosyltransferase 2B7

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Its unique specificity for 3,4-catechol estrogens and estriol suggests it may play an important role in regulating the level and activity of these potent and active estrogen metabolites. Is also active with androsterone, hyodeoxycholic acid and tetrachlorocatechol (in vitro).
Gene Name:: UGT2B7
Uniprot ID:: P16662
Molecular weight:: 60720.15

Reactions

SN-38 + Uridine diphosphate glucuronic acid → SN38 glucuronide + Uridine 5'-diphosphate	details

Enzyme Details

6. UDP-glucuronosyltransferase 2B15

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme displays activity toward several classes of xenobiotic substrates, including simple phenolic compounds, 7-hydroxylated coumarins, flavonoids, anthraquinones, and certain drugs and their hydroxylated metabolites. It also catalyzes the glucuronidation of endogenous estrogens and androgens.
Gene Name:: UGT2B15
Uniprot ID:: P54855
Molecular weight:: 61035.815

Reactions

SN-38 + Uridine diphosphate glucuronic acid → SN38 glucuronide + Uridine 5'-diphosphate	details

Enzyme Details

7. UDP-glucuronosyltransferase 2A1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDP-glucuronosyltransferases catalyze phase II biotransformation reactions in which lipophilic substrates are conjugated with glucuronic acid to increase water solubility and enhance excretion. They are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Active on odorants and seems to be involved in olfaction; it could help clear lipophilic odorant molecules from the sensory epithelium.
Gene Name:: UGT2A1
Uniprot ID:: Q9Y4X1
Molecular weight:: 60771.605

Reactions

SN-38 + Uridine diphosphate glucuronic acid → SN38 glucuronide + Uridine 5'-diphosphate	details

Enzyme Details

8. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

SN-38 + Uridine diphosphate glucuronic acid → SN38 glucuronide + Uridine 5'-diphosphate	details

Enzyme Details

9. UDP-glucuronosyltransferase 1-9

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:: UGT1A9
Uniprot ID:: O60656
Molecular weight:: 59940.495

Reactions

SN-38 + Uridine diphosphate glucuronic acid → SN38 glucuronide + Uridine 5'-diphosphate	details

Enzyme Details

10. UDP-glucuronosyltransferase 1-8

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds.
Gene Name:: UGT1A8
Uniprot ID:: Q9HAW9
Molecular weight:: 59741.035

Reactions

SN-38 + Uridine diphosphate glucuronic acid → SN38 glucuronide + Uridine 5'-diphosphate	details

Only showing the first 10 proteins. There are 19 proteins in total.

Show all enzymes and transporters

Showing metabocard for SN38 glucuronide (HMDB0060511)

MOL for HMDB0060511 (SN38 glucuronide)

3D MOL for HMDB0060511 (SN38 glucuronide)

3D SDF for HMDB0060511 (SN38 glucuronide)

3D-SDF for HMDB0060511 (SN38 glucuronide)

PDB for HMDB0060511 (SN38 glucuronide)

3D PDB for HMDB0060511 (SN38 glucuronide)

SMILES for HMDB0060511 (SN38 glucuronide)

INCHI for HMDB0060511 (SN38 glucuronide)

Structure for HMDB0060511 (SN38 glucuronide)

3D Structure for HMDB0060511 (SN38 glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

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