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Showing NP-Card for Etiocholanolone sulfate (NP0339228)

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Record Information
Version2.0
Created at2024-09-11 20:33:34 UTC
Updated at2024-09-11 20:33:34 UTC
NP-MRD IDNP0339228
Secondary Accession NumbersNone
Natural Product Identification
Common NameEtiocholanolone sulfate
DescriptionEtiocholanolone sulfate belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton. Etiocholanolone sulfate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339228 (Etiocholanolone sulfate)


  Mrv0541 02251208192D          

 26 29  0  0  1  0            999 V2000
   10.5966  -10.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5977  -11.6642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8826  -11.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1693  -11.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1704  -12.4911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8848  -12.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5988  -12.4892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5999  -13.3141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3139  -12.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279  -12.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0268  -11.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3117  -11.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3106  -10.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0246  -10.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7397  -10.4240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7407  -11.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5258  -11.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0093  -10.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5240  -10.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7779   -9.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8825   -9.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4564  -12.9046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7414  -12.4930    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3299  -13.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1530  -11.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0264  -12.0814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  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
  5 22  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  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
 15 19  1  0  0  0  0
 15 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 24 23  2  0  0  0  0
 25 23  2  0  0  0  0
 26 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
Download

3D MOL for NP0339228 (Etiocholanolone sulfate)

Download
3D SDF for NP0339228 (Etiocholanolone sulfate)

  Mrv0541 02251208192D          

 26 29  0  0  1  0            999 V2000
   10.5966  -10.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5977  -11.6642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8826  -11.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1693  -11.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1704  -12.4911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8848  -12.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5988  -12.4892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5999  -13.3141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3139  -12.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279  -12.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0268  -11.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3117  -11.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3106  -10.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0246  -10.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7397  -10.4240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7407  -11.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5258  -11.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0093  -10.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5240  -10.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7779   -9.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8825   -9.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4564  -12.9046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7414  -12.4930    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3299  -13.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1530  -11.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0264  -12.0814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  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
  5 22  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  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
 15 19  1  0  0  0  0
 15 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 24 23  2  0  0  0  0
 25 23  2  0  0  0  0
 26 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339228

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CCC3C4CCC(=O)[C@@]4(C)CCC3[C@@]1(C)CC[C@H](C2)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h12-16H,3-11H2,1-2H3,(H,21,22,23)/t12-,13-,14?,15?,16?,18+,19+/m1/s1

> <INCHI_KEY>
ZMITXKRGXGRMKS-ZQSLQREJSA-N

> <FORMULA>
C19H30O5S

> <MOLECULAR_WEIGHT>
370.504

> <EXACT_MASS>
370.18139476

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.861262786208435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2S,5R,7R,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
3.8222703046666666

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.961719950339404

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3307185708846694

> <JCHEM_PKA_STRONGEST_BASIC>
-7.475645879362316

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
93.80069999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,5R,7R,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339228 (Etiocholanolone sulfate)
Download
PDB for NP0339228 (Etiocholanolone sulfate)
HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0      19.780 -20.233   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.782 -21.773   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.448 -21.005   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.116 -21.777   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.118 -23.317   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.452 -24.085   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.784 -23.313   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0      19.786 -24.853   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0      21.119 -24.081   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.452 -23.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.450 -21.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.115 -21.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.113 -19.461   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.446 -18.690   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.781 -19.458   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.783 -20.998   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.248 -21.472   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.151 -20.225   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      25.245 -18.980   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      25.719 -17.515   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      24.047 -17.942   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      15.785 -24.089   0.000  0.00  0.00           O+0
HETATM   23  S   UNK     0      14.451 -23.320   0.000  0.00  0.00           S+0
HETATM   24  O   UNK     0      13.682 -24.655   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      15.219 -21.985   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      13.116 -22.552   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   12                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   22                                                  
CONECT    6    5    7                                                       
CONECT    7    2    6    8    9                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12    2   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   19   21                                             
CONECT   16   11   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   15   18   20                                                  
CONECT   20   19                                                            
CONECT   21   15                                                            
CONECT   22    5   23                                                       
CONECT   23   24   25   26   22                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

Download
3D PDB for NP0339228 (Etiocholanolone sulfate)
Download
SMILES for NP0339228 (Etiocholanolone sulfate)
[H][C@]12CCC3C4CCC(=O)[C@@]4(C)CCC3[C@@]1(C)CC[C@H](C2)OS(O)(=O)=O
Download
INCHI for NP0339228 (Etiocholanolone sulfate)
InChI=1S/C19H30O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h12-16H,3-11H2,1-2H3,(H,21,22,23)/t12-,13-,14?,15?,16?,18+,19+/m1/s1
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View in JSmol
Synonyms
ValueSource
Etiocholanolone sulfuric acidGenerator
Etiocholanolone sulphateGenerator
Etiocholanolone sulphuric acidGenerator
Chemical FormulaC19H30O5S
Average Mass370.5040 Da
Monoisotopic Mass370.18139 Da
IUPAC Name[(2S,5R,7R,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxidanesulfonic acid
Traditional Name[(2S,5R,7R,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
[H][C@]12CCC3C4CCC(=O)[C@@]4(C)CCC3[C@@]1(C)CC[C@H](C2)OS(O)(=O)=O
InChI Identifier
InChI=1S/C19H30O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h12-16H,3-11H2,1-2H3,(H,21,22,23)/t12-,13-,14?,15?,16?,18+,19+/m1/s1
InChI KeyZMITXKRGXGRMKS-ZQSLQREJSA-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 sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassSulfated steroids  
Direct ParentSulfated steroids  
Alternative Parents
Substituents
  • Sulfated steroid skeleton
    • 

  • Androstane-skeleton
    • 

  • 17-oxosteroid
    • 

  • Oxosteroid
    • 

  • Sulfuric acid ester
    • 

  • Sulfuric acid monoester
    • 

  • Sulfate-ester
    • 

  • Alkyl sulfate
    • 

  • Organic sulfuric acid or derivatives
    • 

  • Ketone
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • 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
logP0.45ALOGPS
logP3.82ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)-1.3ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area80.67 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity93.8 m³·mol⁻¹ChemAxon
Polarizability39.86 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0013232  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB029348  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481659  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References