NP-MRD: Showing NP-Card for Isoallolithocholic acid (NP0334657)

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Record Information

Version

2.0

Created at

2024-09-10 19:20:35 UTC

Updated at

2024-09-10 19:20:36 UTC

NP-MRD ID

NP0334657

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isoallolithocholic acid

Description

Not Available

Structure

MOL SDF PDB SMILES InChI

HMDB00713.mol
  Mrv2104 05252321522D          

 31 34  0  0  0  0            999 V2000
   -3.1715   -1.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1715   -2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4570   -2.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7426   -2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7426   -1.2726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4570   -0.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0281   -2.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3136   -2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3136   -1.2726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0281   -0.8601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4009   -0.8601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4009   -0.0351    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3136    0.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0281   -0.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855   -1.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704   -0.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855    0.2198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8836   -2.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9561   -0.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1873    0.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396    1.0018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2698   -1.8560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7426   -2.9199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8134   -1.5746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2312   -0.6466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2438    1.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979    1.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022    2.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5150    2.9199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8836    1.5443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    1.7987    0.0000 C   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
  2 18  1  1  0  0  0
  5 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
  9 22  1  1  0  0  0
  4 23  1  6  0  0  0
 11 24  1  6  0  0  0
 10 25  1  6  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 21 31  1  6  0  0  0
M  END

HMDB00713.mol
  Mrv2104 05252321522D          

 31 34  0  0  0  0            999 V2000
   -3.1715   -1.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1715   -2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4570   -2.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7426   -2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7426   -1.2726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4570   -0.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0281   -2.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3136   -2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3136   -1.2726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0281   -0.8601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4009   -0.8601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4009   -0.0351    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3136    0.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0281   -0.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855   -1.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704   -0.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855    0.2198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8836   -2.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9561   -0.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1873    0.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396    1.0018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2698   -1.8560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7426   -2.9199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8134   -1.5746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2312   -0.6466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2438    1.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979    1.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022    2.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5150    2.9199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8836    1.5443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    1.7987    0.0000 C   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
  2 18  1  1  0  0  0
  5 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
  9 22  1  1  0  0  0
  4 23  1  6  0  0  0
 11 24  1  6  0  0  0
 10 25  1  6  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 21 31  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0334657

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17+,18+,19-,20+,21+,23+,24-/s2

> <INCHI_KEY>
SMEROWZSTRWXGI-MSXGFKELNA-N

> <FORMULA>
C24H40O3

> <MOLECULAR_WEIGHT>
376.581

> <EXACT_MASS>
376.297745148

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
45.838208417363575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
5.022070320666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.296396321121705

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.791043111632056

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569565580180343

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
107.68129999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3β-hydroxy-5α-cholanic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: HMDB00713.mol                                     
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0      -5.920  -2.376   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.920  -3.916   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.586  -4.686   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.253  -3.916   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.253  -2.376   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.586  -1.606   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.919  -4.686   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.585  -3.916   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.585  -2.376   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.919  -1.606   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.748  -1.606   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.748  -0.066   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.585   0.704   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.919  -0.066   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.213  -2.082   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.118  -0.836   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.213   0.410   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -7.249  -4.683   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.651  -0.888   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.350   1.422   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.687   1.870   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0       0.504  -3.465   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0      -3.253  -5.450   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       1.518  -2.939   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0      -0.432  -1.207   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0       4.188   2.189   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.663   3.649   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.164   3.968   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.561   5.450   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       7.249   2.883   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.289   3.358   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7   23                                             
CONECT    5    4    6   10   19                                             
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   22                                             
CONECT   10    9    5   14   25                                             
CONECT   11    9   12   15   24                                             
CONECT   12   11   13   17   20                                             
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   21                                                  
CONECT   18    2                                                            
CONECT   19    5                                                            
CONECT   20   12                                                            
CONECT   21   17   26   31                                                  
CONECT   22    9                                                            
CONECT   23    4                                                            
CONECT   24   11                                                            
CONECT   25   10                                                            
CONECT   26   21   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   21                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₄₀O₃

Average Mass

376.5810 Da

Monoisotopic Mass

376.29775 Da

IUPAC Name

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

Traditional Name

3β-hydroxy-5α-cholanic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17+,18+,19-,20+,21+,23+,24-/s2

InChI Key

SMEROWZSTRWXGI-MSXGFKELNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	5.02	ChemAxon
pKa (Strongest Acidic)	4.79	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	107.68 m³·mol⁻¹	ChemAxon
Polarizability	45.84 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Isoallolithocholic acid (NP0334657)

MOL for NP0334657 (Isoallolithocholic acid)

3D MOL for NP0334657 (Isoallolithocholic acid)

3D SDF for NP0334657 (Isoallolithocholic acid)

3D-SDF for NP0334657 (Isoallolithocholic acid)

PDB for NP0334657 (Isoallolithocholic acid)

3D PDB for NP0334657 (Isoallolithocholic acid)

SMILES for NP0334657 (Isoallolithocholic acid)

INCHI for NP0334657 (Isoallolithocholic acid)

Structure for NP0334657 (Isoallolithocholic acid)

3D Structure for NP0334657 (Isoallolithocholic acid)