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Showing NP-Card for 3alpha,7beta,12alpha-Trihydroxyoxocholanylglycine (NP0334623)

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Record Information
Version2.0
Created at2024-09-10 19:11:27 UTC
Updated at2024-09-10 19:11:27 UTC
NP-MRD IDNP0334623
Secondary Accession NumbersNone
Natural Product Identification
Common Name3alpha,7beta,12alpha-Trihydroxyoxocholanylglycine
Description3A,7b,12a-Trihydroxyoxocholanyl-Glycine, also known as glycocholic acid or N-cholylglycine, belongs to the class of organic compounds known as glycinated bile acids and derivatives. Glycinated bile acids and derivatives are compounds with a structure characterized by the presence of a glycine linked to a bile acid skeleton. Thus, 3a,7b,12a-trihydroxyoxocholanyl-glycine is considered to be a steroid conjugate lipid molecule. 3A,7b,12a-Trihydroxyoxocholanyl-Glycine is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Bile acids are steroid acids found predominantly in bile of mammals. 3A,7b,12a-Trihydroxyoxocholanyl-Glycine is a specific ketonic bile acid found in the urine of infants during the neonatal period. It is a secondary bile acid produced by the action of enzymes existing in the microbial flora of the colonic environment.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334623 (3alpha,7beta,12alpha-Trihydroxyoxocholanylglycine)


  Mrv0541 02231218272D          

 38 41  0  0  1  0            999 V2000
   11.3862  -16.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6717  -16.2692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6717  -15.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3862  -15.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1007  -15.4442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1007  -16.2692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8152  -16.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8152  -15.0317    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5297  -15.4442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5297  -16.2692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8152  -14.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5297  -13.7941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2442  -14.2066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2442  -15.0317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9587  -13.7941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6732  -14.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6732  -15.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5334  -12.9238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0249  -16.6140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1764  -16.6140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2378  -13.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0974  -14.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0703  -17.0556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5334  -14.7391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2378  -15.7686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8018  -15.9041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9693  -12.8696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6509  -13.3945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3431  -13.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0352  -13.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7274  -13.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4196  -13.3945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1118  -13.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8040  -13.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6738  -12.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7274  -14.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8040  -12.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4962  -13.7941    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
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10  7  1  0  0  0  0
  9  8  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
 12 18  1  6  0  0  0
  2 19  1  6  0  0  0
 10 20  1  1  0  0  0
 13 21  1  1  0  0  0
  5 22  1  1  0  0  0
  6 23  1  1  0  0  0
  9 24  1  1  0  0  0
 14 25  1  6  0  0  0
  8 26  1  6  0  0  0
 15 27  1  6  0  0  0
 28 15  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 28 35  1  6  0  0  0
 31 36  2  0  0  0  0
 37 34  2  0  0  0  0
 38 34  1  0  0  0  0
M  END
Download

3D MOL for NP0334623 (3alpha,7beta,12alpha-Trihydroxyoxocholanylglycine)

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3D SDF for NP0334623 (3alpha,7beta,12alpha-Trihydroxyoxocholanylglycine)

  Mrv0541 02231218272D          

 38 41  0  0  1  0            999 V2000
   11.3862  -16.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6717  -16.2692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6717  -15.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3862  -15.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1007  -15.4442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1007  -16.2692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8152  -16.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8152  -15.0317    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5297  -15.4442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5297  -16.2692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8152  -14.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5297  -13.7941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2442  -14.2066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2442  -15.0317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9587  -13.7941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6732  -14.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6732  -15.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5334  -12.9238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0249  -16.6140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1764  -16.6140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2378  -13.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0974  -14.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0703  -17.0556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5334  -14.7391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2378  -15.7686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8018  -15.9041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9693  -12.8696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6509  -13.3945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3431  -13.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0352  -13.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7274  -13.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4196  -13.3945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1118  -13.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8040  -13.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6738  -12.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7274  -14.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8040  -12.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4962  -13.7941    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
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10  7  1  0  0  0  0
  9  8  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
 12 18  1  6  0  0  0
  2 19  1  6  0  0  0
 10 20  1  1  0  0  0
 13 21  1  1  0  0  0
  5 22  1  1  0  0  0
  6 23  1  1  0  0  0
  9 24  1  1  0  0  0
 14 25  1  6  0  0  0
  8 26  1  6  0  0  0
 15 27  1  6  0  0  0
 28 15  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 28 35  1  6  0  0  0
 31 36  2  0  0  0  0
 37 34  2  0  0  0  0
 38 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334623

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20+,21+,24+,25+,26-/m1/s1

> <INCHI_KEY>
RFDAIACWWDREDC-IFZPJRIXSA-N

> <FORMULA>
C26H43NO6

> <MOLECULAR_WEIGHT>
465.6227

> <EXACT_MASS>
465.309038113

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
52.828336304308785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]acetic acid

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
1.3772112169999984

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.694897850593627

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7733369189929364

> <JCHEM_PKA_STRONGEST_BASIC>
-0.04016789651163244

> <JCHEM_POLAR_SURFACE_AREA>
127.08999999999999

> <JCHEM_REFRACTIVITY>
123.59279999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334623 (3alpha,7beta,12alpha-Trihydroxyoxocholanylglycine)
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PDB for NP0334623 (3alpha,7beta,12alpha-Trihydroxyoxocholanylglycine)
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      21.254 -31.139   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.921 -30.369   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.921 -28.829   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.254 -28.059   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.588 -28.829   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.588 -30.369   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.922 -31.139   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.922 -28.059   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.255 -28.829   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.255 -30.369   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.922 -26.519   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.255 -25.749   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.589 -26.519   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.589 -28.059   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.923 -25.749   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.257 -26.519   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.257 -28.059   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      25.262 -24.124   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      18.713 -31.013   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      26.463 -31.013   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      26.577 -24.959   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.582 -27.488   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0      22.531 -31.837   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0      25.262 -27.513   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0      26.577 -29.435   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0      23.897 -29.688   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0      27.943 -24.023   0.000  0.00  0.00           H+0
HETATM   28  C   UNK     0      29.215 -25.003   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      30.507 -25.749   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      31.799 -25.003   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      33.091 -25.749   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      34.383 -25.003   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      35.675 -25.749   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      36.967 -25.003   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      29.258 -23.619   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      33.091 -27.115   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      36.967 -23.511   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      38.260 -25.749   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8   22                                             
CONECT    6    1    7    5   23                                             
CONECT    7    6   10                                                       
CONECT    8    5    9   11   26                                             
CONECT    9   10    8   14   24                                             
CONECT   10    9    7   20                                                  
CONECT   11    8   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14   15   21                                             
CONECT   14    9   13   17   25                                             
CONECT   15   13   16   27   28                                             
CONECT   16   15   17                                                       
CONECT   17   16   14                                                       
CONECT   18   12                                                            
CONECT   19    2                                                            
CONECT   20   10                                                            
CONECT   21   13                                                            
CONECT   22    5                                                            
CONECT   23    6                                                            
CONECT   24    9                                                            
CONECT   25   14                                                            
CONECT   26    8                                                            
CONECT   27   15                                                            
CONECT   28   15   29   35                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   37   38                                                  
CONECT   35   28                                                            
CONECT   36   31                                                            
CONECT   37   34                                                            
CONECT   38   34                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

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3D PDB for NP0334623 (3alpha,7beta,12alpha-Trihydroxyoxocholanylglycine)
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SMILES for NP0334623 (3alpha,7beta,12alpha-Trihydroxyoxocholanylglycine)
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(=O)NCC(O)=O
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INCHI for NP0334623 (3alpha,7beta,12alpha-Trihydroxyoxocholanylglycine)
InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20+,21+,24+,25+,26-/m1/s1
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Synonyms
ValueSource
3alpha,7beta,12alpha-Trihydroxyoxocholanyl-glycineHMDB
Glycocholic acidHMDB
N-CholylglycineHMDB
Chemical FormulaC26H43NO6
Average Mass465.6227 Da
Monoisotopic Mass465.30904 Da
IUPAC Name2-[(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]acetic acid
Traditional Name[(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]acetic acid
CAS Registry NumberNot Available
SMILES
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(=O)NCC(O)=O
InChI Identifier
InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20+,21+,24+,25+,26-/m1/s1
InChI KeyRFDAIACWWDREDC-IFZPJRIXSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glycinated bile acids and derivatives. Glycinated bile acids and derivatives are compounds with a structure characterized by the presence of a glycine linked to a bile acid skeleton.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassBile acids, alcohols and derivatives  
Direct ParentGlycinated bile acids and derivatives  
Alternative Parents
Substituents
  • Glycinated bile acid
    • 

  • Trihydroxy bile acid, alcohol, or derivatives
    • 

  • Hydroxy bile acid, alcohol, or derivatives
    • 

  • 3-hydroxysteroid
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  • 12-hydroxysteroid
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  • Hydroxysteroid
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  • 7-hydroxysteroid
    • 

  • 7-alpha-hydroxysteroid
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  • 3-alpha-hydroxysteroid
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  • N-acyl-alpha-amino acid
    • 

  • N-acyl-alpha amino acid or derivatives
    • 

  • Alpha-amino acid or derivatives
    • 

  • Fatty acyl
    • 

  • N-acyl-amine
    • 

  • Fatty amide
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Secondary carboxylic acid amide
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  • Carboxamide group
    • 

  • Polyol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic nitrogen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Organonitrogen compound
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.7ALOGPS
logP1.38ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)3.77ChemAxon
pKa (Strongest Basic)-0.04ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area127.09 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity123.59 m³·mol⁻¹ChemAxon
Polarizability52.83 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0000331  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB021956  
KNApSAcK IDNot Available
Chemspider ID24850145  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound44263376  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References