NP-MRD: Showing NP-Card for Glycochenodeoxycholic acid 3-glucuronide (NP0086990)

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Record Information

Version

2.0

Created at

2022-05-11 16:36:40 UTC

Updated at

2022-05-11 16:36:40 UTC

NP-MRD ID

NP0086990

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Glycochenodeoxycholic acid 3-glucuronide

Description

Glycochenodeoxycholic acid 3-glucuronide belongs to the class of organic compounds known as steroid glucuronide conjugates. These are sterol lipids containing a glucuronide moiety linked to the steroid skeleton. Glycochenodeoxycholic acid 3-glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231219332D          

 48 52  0  0  1  0            999 V2000
   14.6485   -8.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6485   -9.5110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3630   -9.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0774   -9.5110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0774   -8.6860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3630   -8.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7919   -9.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5063   -9.5110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5063   -8.6860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7919   -8.2735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2208   -8.2735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2208   -7.4485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5063   -7.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7919   -7.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0054   -8.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4904   -7.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0054   -7.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3653   -6.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7929   -9.0160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0774   -7.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5196   -7.8335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3653   -9.0857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2208   -9.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0774  -10.1985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9340   -9.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9340  -10.7485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6485  -11.1610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2195  -11.1610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6485  -11.9860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2195  -11.9860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9340  -12.3985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5050  -12.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3630  -12.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3630  -10.7485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9340  -13.2235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7906  -11.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5050  -13.2235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2604   -6.4089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   18.7084   -5.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3842   -4.4966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6813   -5.8944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1912   -4.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4462   -3.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2531   -3.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8942   -2.9274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  9 11  1  0  0  0  0
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 11 15  1  0  0  0  0
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 17 12  1  0  0  0  0
 12 18  1  1  0  0  0
 10 19  1  6  0  0  0
  5 20  1  1  0  0  0
  9 21  1  1  0  0  0
 11 22  1  6  0  0  0
  8 23  1  6  0  0  0
  4 24  1  1  0  0  0
  2 25  1  6  0  0  0
 26 25  1  1  0  0  0
 26 27  1  0  0  0  0
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 30 32  1  1  0  0  0
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 27 34  1  6  0  0  0
 31 35  1  6  0  0  0
 36 32  1  0  0  0  0
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 38 17  1  0  0  0  0
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 38 42  1  6  0  0  0
 43 41  1  0  0  0  0
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 45 43  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 46  2  0  0  0  0
M  END

     RDKit          3D

 95 99  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02231219332D          

 48 52  0  0  1  0            999 V2000
   14.6485   -8.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6485   -9.5110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3630   -9.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0774   -9.5110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0774   -8.6860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3630   -8.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7919   -9.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5063   -9.5110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5063   -8.6860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7919   -8.2735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2208   -8.2735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2208   -7.4485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5063   -7.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7919   -7.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0054   -8.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4904   -7.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0054   -7.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3653   -6.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7929   -9.0160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0774   -7.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5196   -7.8335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3653   -9.0857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2208   -9.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0774  -10.1985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9340   -9.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9340  -10.7485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6485  -11.1610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2195  -11.1610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6485  -11.9860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2195  -11.9860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9340  -12.3985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5050  -12.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3630  -12.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3630  -10.7485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9340  -13.2235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7906  -11.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5050  -13.2235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2604   -6.4089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0674   -6.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3223   -5.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1293   -5.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7084   -5.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3842   -4.4966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6813   -5.8944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1912   -4.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4462   -3.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2531   -3.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8942   -2.9274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 12 18  1  1  0  0  0
 10 19  1  6  0  0  0
  5 20  1  1  0  0  0
  9 21  1  1  0  0  0
 11 22  1  6  0  0  0
  8 23  1  6  0  0  0
  4 24  1  1  0  0  0
  2 25  1  6  0  0  0
 26 25  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  1  0  0  0
 29 33  1  1  0  0  0
 27 34  1  6  0  0  0
 31 35  1  6  0  0  0
 36 32  1  0  0  0  0
 37 32  2  0  0  0  0
 38 17  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 38 42  1  6  0  0  0
 43 41  1  0  0  0  0
 44 41  2  0  0  0  0
 45 43  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 46  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0086990

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CCC([C@H](C)CCC(=O)NCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)C[C@]2([H])C[C@@H](CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H51NO11/c1-15(4-7-22(35)33-14-23(36)37)18-5-6-19-24-20(9-11-32(18,19)3)31(2)10-8-17(12-16(31)13-21(24)34)43-30-27(40)25(38)26(39)28(44-30)29(41)42/h15-21,24-28,30,34,38-40H,4-14H2,1-3H3,(H,33,35)(H,36,37)(H,41,42)/t15-,16+,17-,18?,19+,20+,21-,24+,25+,26+,27-,28+,30-,31+,32-/m1/s1

> <INCHI_KEY>
ABFZMYIIUREPLL-ZWDGUQLWSA-N

> <FORMULA>
C32H51NO11

> <MOLECULAR_WEIGHT>
625.7474

> <EXACT_MASS>
625.346211479

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
67.52129730765475

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(1S,2S,5R,7R,9R,10R,11S,15R)-14-[(2R)-4-[(carboxymethyl)carbamoyl]butan-2-yl]-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
1.157461176333332

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.947712071672415

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.292853227167088

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6067544359579721

> <JCHEM_POLAR_SURFACE_AREA>
203.07999999999998

> <JCHEM_REFRACTIVITY>
154.35800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(1S,2S,5R,7R,9R,10R,11S,15R)-14-[(2R)-4-(carboxymethylcarbamoyl)butan-2-yl]-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      27.344 -16.214   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.344 -17.754   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.678 -18.524   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      30.011 -17.754   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.011 -16.214   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.678 -15.444   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      31.345 -18.524   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      32.678 -17.754   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      32.678 -16.214   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      31.345 -15.444   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      34.012 -15.444   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      34.012 -13.904   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.678 -13.134   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      31.345 -13.904   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.477 -15.920   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.382 -14.674   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      35.477 -13.428   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      34.282 -12.388   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0      31.347 -16.830   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0      30.011 -14.674   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0      32.703 -14.623   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0      34.282 -16.960   0.000  0.00  0.00           H+0
HETATM   23  O   UNK     0      34.012 -18.524   0.000  0.00  0.00           O+0
HETATM   24  H   UNK     0      30.011 -19.037   0.000  0.00  0.00           H+0
HETATM   25  O   UNK     0      26.010 -18.524   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      26.010 -20.064   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      27.344 -20.834   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      24.676 -20.834   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      27.344 -22.374   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.676 -22.374   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.010 -23.144   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      23.343 -23.144   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      28.678 -23.144   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      28.678 -20.064   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      26.010 -24.684   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      22.009 -22.374   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      23.343 -24.684   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      35.953 -11.963   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      37.459 -11.643   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      37.935 -10.179   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      39.441  -9.858   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      34.922 -10.819   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      39.917  -8.394   0.000  0.00  0.00           N+0
HETATM   44  O   UNK     0      40.472 -11.003   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      41.424  -8.074   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      41.900  -6.609   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      43.406  -6.289   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      40.869  -5.464   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   25                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7   24                                             
CONECT    5    4    6   10   20                                             
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   23                                                  
CONECT    9    8   10   11   21                                             
CONECT   10    9    5   14   19                                             
CONECT   11    9   12   15   22                                             
CONECT   12   11   13   17   18                                             
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   38                                                  
CONECT   18   12                                                            
CONECT   19   10                                                            
CONECT   20    5                                                            
CONECT   21    9                                                            
CONECT   22   11                                                            
CONECT   23    8                                                            
CONECT   24    4                                                            
CONECT   25    2   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   29   34                                                  
CONECT   28   26   30                                                       
CONECT   29   27   31   33                                                  
CONECT   30   28   31   32                                                  
CONECT   31   29   30   35                                                  
CONECT   32   30   36   37                                                  
CONECT   33   29                                                            
CONECT   34   27                                                            
CONECT   35   31                                                            
CONECT   36   32                                                            
CONECT   37   32                                                            
CONECT   38   17   39   42                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   43   44                                                  
CONECT   42   38                                                            
CONECT   43   41   45                                                       
CONECT   44   41                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

View in JSmol

Synonyms

Value	Source
Glycochenodeoxycholate 3-glucuronide	Generator
(2S,3S,4S,5R,6R)-6-{[(1S,2S,5R,7R,9R,10R,11S,15R)-14-[(2R)-4-[(carboxymethyl)-C-hydroxycarbonimidoyl]butan-2-yl]-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	HMDB

Chemical Formula

C₃₂H₅₁NO₁₁

Average Mass

625.7474 Da

Monoisotopic Mass

625.34621 Da

IUPAC Name

(2S,3S,4S,5R,6R)-6-{[(1S,2S,5R,7R,9R,10R,11S,15R)-14-[(2R)-4-[(carboxymethyl)carbamoyl]butan-2-yl]-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6R)-6-{[(1S,2S,5R,7R,9R,10R,11S,15R)-14-[(2R)-4-(carboxymethylcarbamoyl)butan-2-yl]-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]12CCC([C@H](C)CCC(=O)NCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)C[C@]2([H])C[C@@H](CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C32H51NO11/c1-15(4-7-22(35)33-14-23(36)37)18-5-6-19-24-20(9-11-32(18,19)3)31(2)10-8-17(12-16(31)13-21(24)34)43-30-27(40)25(38)26(39)28(44-30)29(41)42/h15-21,24-28,30,34,38-40H,4-14H2,1-3H3,(H,33,35)(H,36,37)(H,41,42)/t15-,16+,17-,18?,19+,20+,21-,24+,25+,26+,27-,28+,30-,31+,32-/m1/s1

InChI Key

ABFZMYIIUREPLL-ZWDGUQLWSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid glucuronide conjugates. These are sterol lipids containing a glucuronide moiety linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroid glucuronide conjugates

Alternative Parents

Substituents

Glycinated bile acid
Steroid-glucuronide-skeleton
Monohydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Hydroxysteroid
7-hydroxysteroid
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Alpha-amino acid or derivatives
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Fatty amide
Fatty acyl
Hydroxy acid
Monosaccharide
N-acyl-amine
Pyran
Oxane
Cyclic alcohol
Secondary carboxylic acid amide
Carboxamide group
Secondary alcohol
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Carboxylic acid
Acetal
Oxacycle
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Alcohol
Organic oxide
Hydrocarbon derivative
Organopnictogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.48	ALOGPS
logP	1.16	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	3.29	ChemAxon
pKa (Strongest Basic)	-0.61	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	203.08 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	154.36 m³·mol⁻¹	ChemAxon
Polarizability	67.52 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0002579

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB023027

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C03033

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6715

PubChem Compound

53477753

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Glycochenodeoxycholic acid 3-glucuronide (NP0086990)

MOL for NP0086990 (Glycochenodeoxycholic acid 3-glucuronide)

3D MOL for NP0086990 (Glycochenodeoxycholic acid 3-glucuronide)

3D SDF for NP0086990 (Glycochenodeoxycholic acid 3-glucuronide)

3D-SDF for NP0086990 (Glycochenodeoxycholic acid 3-glucuronide)

PDB for NP0086990 (Glycochenodeoxycholic acid 3-glucuronide)

3D PDB for NP0086990 (Glycochenodeoxycholic acid 3-glucuronide)

SMILES for NP0086990 (Glycochenodeoxycholic acid 3-glucuronide)

INCHI for NP0086990 (Glycochenodeoxycholic acid 3-glucuronide)

Structure for NP0086990 (Glycochenodeoxycholic acid 3-glucuronide)

3D Structure for NP0086990 (Glycochenodeoxycholic acid 3-glucuronide)