NP-MRD: Showing NP-Card for Isohyodeoxycholic acid (NP0334655)

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Record Information

Version

2.0

Created at

2024-09-10 19:20:04 UTC

Updated at

2024-09-10 19:20:05 UTC

NP-MRD ID

NP0334655

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isohyodeoxycholic acid

Description

Not Available

Structure

MOL SDF PDB SMILES InChI

Isohyodeoxycholic acid.mol
  Mrv2104 05252321522D          

 32 35  0  0  0  0            999 V2000
   -2.4539   -2.1276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4539   -1.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395   -0.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395   -2.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250   -2.1276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3105   -2.5401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4040   -2.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040   -1.3026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1184   -0.8901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9030   -1.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880   -0.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    0.1898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1580    0.9744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5746    1.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881    2.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850    2.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9650    1.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -0.0651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1184    0.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040    0.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105   -0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105   -0.8901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0250   -1.3026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0250   -0.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7986    3.3651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684    1.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105   -3.3651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1684   -2.5401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250   -2.9526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105   -1.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040   -0.4776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -1.7151    0.0000 H   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
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  1  0  0  0
 12 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  1  0  0  0
 16 25  2  0  0  0  0
 16 26  1  0  0  0  0
  6 27  1  6  0  0  0
  1 28  1  1  0  0  0
  5 29  1  1  0  0  0
 22 30  1  6  0  0  0
  8 31  1  1  0  0  0
  9 32  1  6  0  0  0
M  END

Isohyodeoxycholic acid.mol
  Mrv2104 05252321522D          

 32 35  0  0  0  0            999 V2000
   -2.4539   -2.1276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4539   -1.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395   -0.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395   -2.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250   -2.1276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3105   -2.5401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4040   -2.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040   -1.3026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1184   -0.8901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9030   -1.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880   -0.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    0.1898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1580    0.9744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5746    1.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881    2.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850    2.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9650    1.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -0.0651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1184    0.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040    0.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105   -0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105   -0.8901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0250   -1.3026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0250   -0.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7986    3.3651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684    1.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105   -3.3651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1684   -2.5401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250   -2.9526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105   -1.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040   -0.4776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -1.7151    0.0000 H   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
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  1  0  0  0
 12 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  1  0  0  0
 16 25  2  0  0  0  0
 16 26  1  0  0  0  0
  6 27  1  6  0  0  0
  1 28  1  1  0  0  0
  5 29  1  1  0  0  0
 22 30  1  6  0  0  0
  8 31  1  1  0  0  0
  9 32  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0334655

> <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])C[C@H](O)[C@]2([H])C[C@@H](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,21+,23-,24-/s2

> <INCHI_KEY>
DGABKXLVXPYZII-CPGXXUQVNA-N

> <FORMULA>
C24H40O4

> <MOLECULAR_WEIGHT>
392.58

> <EXACT_MASS>
392.292659768

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
46.629526000369864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
3.7133055236666674

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.751588312419207

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.7910428027078265

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6909839223091003

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
109.27379999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Isohyodeoxycholic acid.mol                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0      -4.581  -3.972   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.581  -2.432   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.247  -1.662   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.247  -4.742   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.913  -3.972   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.580  -4.742   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.754  -3.972   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.754  -2.432   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.088  -1.662   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.552  -2.138   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.458  -0.892   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.552   0.354   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.028   1.819   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.939   2.908   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.338   4.395   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.825   4.794   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.535   2.139   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.088  -0.122   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.088   1.418   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.754   0.648   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.580  -0.122   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.580  -1.662   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.913  -2.432   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.913  -0.892   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.224   6.282   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.914   3.705   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.580  -6.282   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.914  -4.742   0.000  0.00  0.00           O+0
HETATM   29  H   UNK     0      -1.913  -5.512   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.580  -3.202   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.754  -0.892   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.088  -3.202   0.000  0.00  0.00           H+0
CONECT    1    2    4   28                                                  
CONECT    2    1    3                                                       
CONECT    3    2   23                                                       
CONECT    4    1    5                                                       
CONECT    5    4    6   23   29                                             
CONECT    6    5    7   27                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   22   31                                             
CONECT    9    8   10   18   32                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   25   26                                                  
CONECT   17   13                                                            
CONECT   18   12    9   19   20                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    8   23   30                                             
CONECT   23   22    3    5   24                                             
CONECT   24   23                                                            
CONECT   25   16                                                            
CONECT   26   16                                                            
CONECT   27    6                                                            
CONECT   28    1                                                            
CONECT   29    5                                                            
CONECT   30   22                                                            
CONECT   31    8                                                            
CONECT   32    9                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₄₀O₄

Average Mass

392.5800 Da

Monoisotopic Mass

392.29266 Da

IUPAC Name

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

Traditional Name

(4R)-4-[(1R,3aS,3bS,5S,5aR,7S,9aR,9bS,11aR)-5,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic 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])C[C@H](O)[C@]2([H])C[C@@H](O)CC[C@]12C

InChI Identifier

InChI=1/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,21+,23-,24-/s2

InChI Key

DGABKXLVXPYZII-CPGXXUQVNA-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	3.71	ChemAxon
pKa (Strongest Acidic)	4.79	ChemAxon
pKa (Strongest Basic)	-2.7	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	4	ChemAxon
Refractivity	109.27 m³·mol⁻¹	ChemAxon
Polarizability	46.63 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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 Isohyodeoxycholic acid (NP0334655)

MOL for NP0334655 (Isohyodeoxycholic acid)

3D MOL for NP0334655 (Isohyodeoxycholic acid)

3D SDF for NP0334655 (Isohyodeoxycholic acid)

3D-SDF for NP0334655 (Isohyodeoxycholic acid)

PDB for NP0334655 (Isohyodeoxycholic acid)

3D PDB for NP0334655 (Isohyodeoxycholic acid)

SMILES for NP0334655 (Isohyodeoxycholic acid)

INCHI for NP0334655 (Isohyodeoxycholic acid)

Structure for NP0334655 (Isohyodeoxycholic acid)

3D Structure for NP0334655 (Isohyodeoxycholic acid)