Np mrd loader

Showing NP-Card for Hyocholic acid (NP0334077)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-09 22:04:58 UTC
Updated at2024-09-09 22:04:59 UTC
NP-MRD IDNP0334077
Secondary Accession NumbersNone
Natural Product Identification
Common NameHyocholic acid
DescriptionA bile acid. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.G., Membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues. (PMID: 11316487 , 16037564 , 12576301 , 11907135 ) [HMDB]
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334077 (Hyocholic acid)


  Mrv2104 05252300372D          

 38 41  0  0  1  0            999 V2000
    6.4119    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7518    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2358    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5401    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4458    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7629   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0464    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0480    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8601    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7228    1.6179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3313    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2165    0.9666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1116    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7677    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6752   -0.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8637    2.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2995    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071   -0.8489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0192   -0.7037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3919    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9555    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5192    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3700    2.6948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1745    1.2793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9268   -1.6248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510   -1.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2292    2.2692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7995    0.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    0.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5798    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874   -0.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949   -0.9941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313   -0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389   -1.4796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1644   -1.5158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  0  0  0  0
 23  2  1  6  0  0  0
 24  3  1  6  0  0  0
  4  7  1  0  0  0  0
 13  4  1  0  0  0  0
  5  6  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
 14  8  1  0  0  0  0
  9 11  1  0  0  0  0
 17  9  1  0  0  0  0
 24 10  1  0  0  0  0
 23 11  1  0  0  0  0
 14 12  1  0  0  0  0
 18 12  1  0  0  0  0
 13 30  1  1  0  0  0
 15 13  1  1  0  0  0
 14 31  1  1  0  0  0
 14 25  1  0  0  0  0
 15 32  1  6  0  0  0
 15 23  1  0  0  0  0
 16 33  1  6  0  0  0
 16 20  1  0  0  0  0
 23 16  1  0  0  0  0
 17 34  1  6  0  0  0
 17 20  1  0  0  0  0
 24 17  1  0  0  0  0
 18 35  1  1  0  0  0
 18 21  1  0  0  0  0
 18 24  1  0  0  0  0
 19 26  2  0  0  0  0
 19 27  1  0  0  0  0
 20 36  1  0  0  0  0
 22 20  1  0  0  0  0
 21 37  1  1  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 22 38  1  1  0  0  0
 22 29  1  0  0  0  0
M  END
Download

3D MOL for NP0334077 (Hyocholic acid)

Download
3D SDF for NP0334077 (Hyocholic acid)

  Mrv2104 05252300372D          

 38 41  0  0  1  0            999 V2000
    6.4119    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7518    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2358    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5401    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4458    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7629   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0464    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0480    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8601    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7228    1.6179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3313    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2165    0.9666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1116    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7677    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6752   -0.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8637    2.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2995    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071   -0.8489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0192   -0.7037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3919    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9555    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5192    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3700    2.6948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1745    1.2793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9268   -1.6248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510   -1.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2292    2.2692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7995    0.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    0.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5798    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874   -0.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949   -0.9941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313   -0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389   -1.4796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1644   -1.5158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  0  0  0  0
 23  2  1  6  0  0  0
 24  3  1  6  0  0  0
  4  7  1  0  0  0  0
 13  4  1  0  0  0  0
  5  6  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
 14  8  1  0  0  0  0
  9 11  1  0  0  0  0
 17  9  1  0  0  0  0
 24 10  1  0  0  0  0
 23 11  1  0  0  0  0
 14 12  1  0  0  0  0
 18 12  1  0  0  0  0
 13 30  1  1  0  0  0
 15 13  1  1  0  0  0
 14 31  1  1  0  0  0
 14 25  1  0  0  0  0
 15 32  1  6  0  0  0
 15 23  1  0  0  0  0
 16 33  1  6  0  0  0
 16 20  1  0  0  0  0
 23 16  1  0  0  0  0
 17 34  1  6  0  0  0
 17 20  1  0  0  0  0
 24 17  1  0  0  0  0
 18 35  1  1  0  0  0
 18 21  1  0  0  0  0
 18 24  1  0  0  0  0
 19 26  2  0  0  0  0
 19 27  1  0  0  0  0
 20 36  1  0  0  0  0
 22 20  1  0  0  0  0
 21 37  1  1  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 22 38  1  1  0  0  0
 22 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334077

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](C)(CCC(O)=O)[C@@]1([H])CC[C@@]2([H])C3([H])[C@]([H])(O)[C@]([H])(O)[C@]4([H])C[C@]([H])(O)CC[C@@]4(C)[C@@]3([H])CC[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20?,21-,22+,23+,24+/m1/s1

> <INCHI_KEY>
DKPMWHFRUGMUKF-PTNQSAPNSA-N

> <FORMULA>
C24H40O5

> <MOLECULAR_WEIGHT>
408.579

> <EXACT_MASS>
408.287574388

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
46.82595370936094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(1R,3aS,4S,5R,5aR,7R,9aS,9bS,11aS)-4,5,7-trihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid

> <JCHEM_LOGP>
2.716355646666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.623349195911798

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.595941876165357

> <JCHEM_PKA_STRONGEST_BASIC>
-2.69104497552095

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
110.55829999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(1R,3aS,4S,5R,5aR,7R,9aS,9bS,11aS)-4,5,7-trihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334077 (Hyocholic acid)
Download
PDB for NP0334077 (Hyocholic acid)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0      11.969   4.447   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.737   3.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.040   2.489   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.075   2.809   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.032   0.325   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.757  -0.539   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.020   4.025   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.008   1.947   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.556   2.761   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.524   2.218   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.072   3.032   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.478  -0.678   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.549   3.020   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.485   0.499   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.604   1.804   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.542   0.406   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.033   1.312   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.994  -0.407   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.545   3.815   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.026   0.135   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.986  -1.585   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.502  -1.314   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.065   1.854   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.517   1.041   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.969   0.228   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      17.491   5.030   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      17.126   2.388   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.463  -3.033   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       8.495  -2.491   0.000  0.00  0.00           O+0
HETATM   30  H   UNK     0      13.494   4.236   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.492   1.676   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      13.116   1.514   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       8.549   1.583   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       6.510  -0.136   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.471  -1.856   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       9.018  -1.043   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.979  -2.762   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       7.774  -2.830   0.000  0.00  0.00           H+0
CONECT    1   13                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4    7   13                                                       
CONECT    5    6   15                                                       
CONECT    6    5   16                                                       
CONECT    7    4   19                                                       
CONECT    8   10   14                                                       
CONECT    9   11   17                                                       
CONECT   10    8   24                                                       
CONECT   11    9   23                                                       
CONECT   12   14   18                                                       
CONECT   13    1    4   30   15                                             
CONECT   14    8   12   31   25                                             
CONECT   15    5   13   32   23                                             
CONECT   16    6   33   20   23                                             
CONECT   17    9   34   20   24                                             
CONECT   18   12   35   21   24                                             
CONECT   19    7   26   27                                                  
CONECT   20   16   17   36   22                                             
CONECT   21   18   37   22   28                                             
CONECT   22   20   21   38   29                                             
CONECT   23    2   11   15   16                                             
CONECT   24    3   10   17   18                                             
CONECT   25   14                                                            
CONECT   26   19                                                            
CONECT   27   19                                                            
CONECT   28   21                                                            
CONECT   29   22                                                            
CONECT   30   13                                                            
CONECT   31   14                                                            
CONECT   32   15                                                            
CONECT   33   16                                                            
CONECT   34   17                                                            
CONECT   35   18                                                            
CONECT   36   20                                                            
CONECT   37   21                                                            
CONECT   38   22                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

Download
3D PDB for NP0334077 (Hyocholic acid)
Download
SMILES for NP0334077 (Hyocholic acid)
[H][C@@](C)(CCC(O)=O)[C@@]1([H])CC[C@@]2([H])C3([H])[C@]([H])(O)[C@]([H])(O)[C@]4([H])C[C@]([H])(O)CC[C@@]4(C)[C@@]3([H])CC[C@@]12C
Download
INCHI for NP0334077 (Hyocholic acid)
InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20?,21-,22+,23+,24+/m1/s1
Download
View in JSmol
Synonyms
ValueSource
HyocholateGenerator
Chemical FormulaC24H40O5
Average Mass408.5790 Da
Monoisotopic Mass408.28757 Da
IUPAC Name(4R)-4-[(1R,3aS,4S,5R,5aR,7R,9aS,9bS,11aS)-4,5,7-trihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid
Traditional Name(4R)-4-[(1R,3aS,4S,5R,5aR,7R,9aS,9bS,11aS)-4,5,7-trihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](C)(CCC(O)=O)[C@@]1([H])CC[C@@]2([H])C3([H])[C@]([H])(O)[C@]([H])(O)[C@]4([H])C[C@]([H])(O)CC[C@@]4(C)[C@@]3([H])CC[C@@]12C
InChI Identifier
InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20?,21-,22+,23+,24+/m1/s1
InChI KeyDKPMWHFRUGMUKF-PTNQSAPNSA-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 trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassBile acids, alcohols and derivatives  
Direct ParentTrihydroxy bile acids, alcohols and derivatives  
Alternative Parents
Substituents
  • Polycyclic triterpenoid
    • 

  • Triterpenoid
    • 

  • Trihydroxy bile acid, alcohol, or derivatives
    • 

  • 7-hydroxysteroid
    • 

  • 7-alpha-hydroxysteroid
    • 

  • 3-alpha-hydroxysteroid
    • 

  • Hydroxysteroid
    • 

  • 6-hydroxysteroid
    • 

  • 3-hydroxysteroid
    • 

  • Fatty acid
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
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
logP2.72ChemAxon
pKa (Strongest Acidic)4.6ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area97.99 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity110.56 m³·mol⁻¹ChemAxon
Polarizability46.83 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHyocholic acid  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Huang J, Lin H, Liu AN, Wu W, Alisi A, Loomba R, Xu C, Xiang W, Shao J, Dong G, Zheng MH, Fu J, Ni Y: Dynamic pattern of postprandial bile acids in paediatric non-alcoholic fatty liver disease. Liver Int. 2024 Jul 31. doi: 10.1111/liv.16054. [PubMed:39082260  ]