NP-MRD: Showing NP-Card for 3a,7a-Dihydroxycoprostanic acid (NP0334071)

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Record Information

Version

2.0

Created at

2024-09-09 22:03:28 UTC

Updated at

2024-09-09 22:03:28 UTC

NP-MRD ID

NP0334071

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3a,7a-Dihydroxycoprostanic acid

Description

3A,7a-Dihydroxycoprostanic acid is a bile acid excreted in small amounts in the urine of healthy subjects (PMID 864325 ) 3a,7a-Dihydroxycoprostanic acid is the precursor to chenodeoxycholic acid A 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. [HMDB]

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05252300352D          

 40 43  0  0  1  0            999 V2000
    3.2755    4.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1334    4.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616    4.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    4.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044    3.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    3.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4189    3.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748    2.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678    2.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755    5.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    4.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685    4.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5524    4.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9726    3.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107    2.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    3.6861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1334    3.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656    3.5106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2275    4.4668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5610    3.2736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2553    2.9961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1934    3.9522    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1037    2.5545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4483    3.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478    3.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136    4.1237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8073    3.6091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0345    4.6383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1512    1.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5623    3.6861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478    2.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    4.0986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4189    4.0986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177    2.8975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4825    5.2514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529    2.8243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    3.7807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586    3.3391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557    1.9414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033    2.3830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  0  0  0  0
  2 17  1  0  0  0  0
 26  3  1  6  0  0  0
 27  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
 16  6  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 10 12  1  0  0  0  0
 19 10  1  0  0  0  0
 11 13  1  0  0  0  0
 22 11  1  0  0  0  0
 26 12  1  0  0  0  0
 27 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 14  1  0  0  0  0
 18 15  1  0  0  0  0
 23 15  1  0  0  0  0
 16 32  1  1  0  0  0
 20 16  1  1  0  0  0
 17 33  1  0  0  0  0
 17 25  1  0  0  0  0
 18 34  1  1  0  0  0
 26 18  1  0  0  0  0
 19 35  1  1  0  0  0
 19 28  1  0  0  0  0
 20 36  1  6  0  0  0
 20 27  1  0  0  0  0
 21 37  1  6  0  0  0
 21 24  1  0  0  0  0
 27 21  1  0  0  0  0
 22 38  1  6  0  0  0
 22 24  1  0  0  0  0
 26 22  1  0  0  0  0
 23 39  1  1  0  0  0
 23 24  1  0  0  0  0
 23 29  1  0  0  0  0
 24 40  1  0  0  0  0
 25 30  2  0  0  0  0
 25 31  1  0  0  0  0
M  END


  Mrv2104 05252300352D          

 40 43  0  0  1  0            999 V2000
    3.2755    4.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1334    4.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616    4.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    4.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044    3.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    3.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4189    3.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748    2.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678    2.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755    5.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    4.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685    4.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5524    4.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9726    3.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107    2.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    3.6861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1334    3.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656    3.5106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2275    4.4668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5610    3.2736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2553    2.9961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1934    3.9522    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1037    2.5545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4483    3.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478    3.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136    4.1237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8073    3.6091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0345    4.6383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1512    1.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5623    3.6861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478    2.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    4.0986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4189    4.0986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177    2.8975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4825    5.2514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529    2.8243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    3.7807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586    3.3391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557    1.9414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033    2.3830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  0  0  0  0
  2 17  1  0  0  0  0
 26  3  1  6  0  0  0
 27  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
 16  6  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 10 12  1  0  0  0  0
 19 10  1  0  0  0  0
 11 13  1  0  0  0  0
 22 11  1  0  0  0  0
 26 12  1  0  0  0  0
 27 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 14  1  0  0  0  0
 18 15  1  0  0  0  0
 23 15  1  0  0  0  0
 16 32  1  1  0  0  0
 20 16  1  1  0  0  0
 17 33  1  0  0  0  0
 17 25  1  0  0  0  0
 18 34  1  1  0  0  0
 26 18  1  0  0  0  0
 19 35  1  1  0  0  0
 19 28  1  0  0  0  0
 20 36  1  6  0  0  0
 20 27  1  0  0  0  0
 21 37  1  6  0  0  0
 21 24  1  0  0  0  0
 27 21  1  0  0  0  0
 22 38  1  6  0  0  0
 22 24  1  0  0  0  0
 26 22  1  0  0  0  0
 23 39  1  1  0  0  0
 23 24  1  0  0  0  0
 23 29  1  0  0  0  0
 24 40  1  0  0  0  0
 25 30  2  0  0  0  0
 25 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334071

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h16-24,28-29H,5-15H2,1-4H3,(H,30,31)/t16-,17?,18+,19-,20-,21+,22+,23-,24?,26-,27+/m1/s1

> <INCHI_KEY>
ITZYGDKGRKKBSN-WOUZZCAPSA-N

> <FORMULA>
C27H46O4

> <MOLECULAR_WEIGHT>
434.661

> <EXACT_MASS>
434.339609961

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
51.986290077441346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-6-[(1R,3aS,4R,5aS,7R,9aR,9bS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-methylheptanoic acid

> <JCHEM_LOGP>
5.145429132000005

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.296339908541825

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.82892261028387

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5356619176938755

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
123.05029999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-6-[(1R,3aS,4R,5aS,7R,9aR,9bS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-methylheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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       6.114   8.421   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.449   8.421   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.115   8.842   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.518   7.768   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.782   6.881   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.448   6.111   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.115   6.111   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.620   4.579   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.113   4.259   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.128   9.482   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.391   8.522   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.621   9.162   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.898   8.202   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.682   6.873   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.700   5.089   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.114   6.881   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.449   6.881   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.176   6.553   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.158   8.338   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.781   6.111   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.343   5.593   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.361   7.377   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.194   4.768   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.837   5.913   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.783   6.111   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.145   7.698   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.374   6.737   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.664   8.658   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.282   3.304   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      14.116   6.881   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      12.783   4.571   0.000  0.00  0.00           O+0
HETATM   32  H   UNK     0       7.448   7.651   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      10.115   7.651   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.206   5.409   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.634   9.803   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       6.072   5.272   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.867   7.057   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.669   6.233   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.224   3.624   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.313   4.448   0.000  0.00  0.00           H+0
CONECT    1   16                                                            
CONECT    2   17                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5    6    7                                                       
CONECT    6    5   16                                                       
CONECT    7    5   17                                                       
CONECT    8    9   20                                                       
CONECT    9    8   21                                                       
CONECT   10   12   19                                                       
CONECT   11   13   22                                                       
CONECT   12   10   26                                                       
CONECT   13   11   27                                                       
CONECT   14   18   19                                                       
CONECT   15   18   23                                                       
CONECT   16    1    6   32   20                                             
CONECT   17    2    7   33   25                                             
CONECT   18   14   15   34   26                                             
CONECT   19   10   14   35   28                                             
CONECT   20    8   16   36   27                                             
CONECT   21    9   37   24   27                                             
CONECT   22   11   38   24   26                                             
CONECT   23   15   39   24   29                                             
CONECT   24   21   22   23   40                                             
CONECT   25   17   30   31                                                  
CONECT   26    3   12   18   22                                             
CONECT   27    4   13   20   21                                             
CONECT   28   19                                                            
CONECT   29   23                                                            
CONECT   30   25                                                            
CONECT   31   25                                                            
CONECT   32   16                                                            
CONECT   33   17                                                            
CONECT   34   18                                                            
CONECT   35   19                                                            
CONECT   36   20                                                            
CONECT   37   21                                                            
CONECT   38   22                                                            
CONECT   39   23                                                            
CONECT   40   24                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

View in JSmol

Synonyms

Value	Source
3a,7a-Dihydroxycoprostanate	Generator

Chemical Formula

C₂₇H₄₆O₄

Average Mass

434.6610 Da

Monoisotopic Mass

434.33961 Da

IUPAC Name

(6R)-6-[(1R,3aS,4R,5aS,7R,9aR,9bS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-methylheptanoic acid

Traditional Name

(6R)-6-[(1R,3aS,4R,5aS,7R,9aR,9bS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-methylheptanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C27H46O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h16-24,28-29H,5-15H2,1-4H3,(H,30,31)/t16-,17?,18+,19-,20-,21+,22+,23-,24?,26-,27+/m1/s1

InChI Key

ITZYGDKGRKKBSN-WOUZZCAPSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Dihydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Triterpenoid
Dihydroxy bile acid, alcohol, or derivatives
7-hydroxysteroid
7-alpha-hydroxysteroid
3-alpha-hydroxysteroid
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 Framework

Aliphatic homopolycyclic 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	5.15	ChemAxon
pKa (Strongest Acidic)	4.83	ChemAxon
pKa (Strongest Basic)	-0.54	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	123.05 m³·mol⁻¹	ChemAxon
Polarizability	51.99 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 3a,7a-Dihydroxycoprostanic acid (NP0334071)

MOL for NP0334071 (3a,7a-Dihydroxycoprostanic acid)

3D MOL for NP0334071 (3a,7a-Dihydroxycoprostanic acid)

3D SDF for NP0334071 (3a,7a-Dihydroxycoprostanic acid)

3D-SDF for NP0334071 (3a,7a-Dihydroxycoprostanic acid)

PDB for NP0334071 (3a,7a-Dihydroxycoprostanic acid)

3D PDB for NP0334071 (3a,7a-Dihydroxycoprostanic acid)

SMILES for NP0334071 (3a,7a-Dihydroxycoprostanic acid)

INCHI for NP0334071 (3a,7a-Dihydroxycoprostanic acid)

Structure for NP0334071 (3a,7a-Dihydroxycoprostanic acid)

3D Structure for NP0334071 (3a,7a-Dihydroxycoprostanic acid)