Np mrd loader

Showing NP-Card for Enterodiol sulfate (NP0334492)

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Record Information
Version2.0
Created at2024-09-09 23:54:32 UTC
Updated at2024-09-09 23:54:32 UTC
NP-MRD IDNP0334492
Secondary Accession NumbersNone
Natural Product Identification
Common NameEnterodiol sulfate
DescriptionNULL
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334492 (Enterodiol sulfate)


  Mrv1652310081921332D          

 28 29  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -6.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -5.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  2  0  0  0  0
 14  4  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  2  0  0  0  0
 15  7  1  6  0  0  0
 15 11  1  0  0  0  0
 16  8  1  6  0  0  0
 16 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17  5  2  0  0  0  0
 17  9  1  0  0  0  0
 18  6  2  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 22  1  0  0  0  0
 26 23  2  0  0  0  0
 26 24  2  0  0  0  0
 26 25  1  0  0  0  0
 15 27  1  1  0  0  0
 16 28  1  1  0  0  0
M  END
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3D MOL for NP0334492 (Enterodiol sulfate)

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3D SDF for NP0334492 (Enterodiol sulfate)

  Mrv1652310081921332D          

 28 29  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -6.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -5.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  2  0  0  0  0
 14  4  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  2  0  0  0  0
 15  7  1  6  0  0  0
 15 11  1  0  0  0  0
 16  8  1  6  0  0  0
 16 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17  5  2  0  0  0  0
 17  9  1  0  0  0  0
 18  6  2  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 22  1  0  0  0  0
 26 23  2  0  0  0  0
 26 24  2  0  0  0  0
 26 25  1  0  0  0  0
 15 27  1  1  0  0  0
 16 28  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0334492

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](CO)(CC1=CC(O)=CC=C1)[C@]([H])(CO)CC1=CC(OS(O)(=O)=O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O7S/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(10-14)25-26(22,23)24/h1-6,9-10,15-16,19-21H,7-8,11-12H2,(H,22,23,24)/t15-,16-/m0/s1

> <INCHI_KEY>
QFWYXPNNPTWNSP-HOTGVXAUSA-N

> <FORMULA>
C18H22O7S

> <MOLECULAR_WEIGHT>
382.43

> <EXACT_MASS>
382.108624222

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.351631752635356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{3-[(2R,3R)-4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]phenyl}oxidanesulfonic acid

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
0.4863139511473842

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.094446209435874

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.776773060908556

> <JCHEM_PKA_STRONGEST_BASIC>
-2.603209181450074

> <JCHEM_POLAR_SURFACE_AREA>
124.29

> <JCHEM_REFRACTIVITY>
96.35239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3-[(2R,3R)-4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]phenyl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334492 (Enterodiol sulfate)
Download
PDB for NP0334492 (Enterodiol sulfate)
HEADER    PROTEIN                                 08-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-19         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       9.336  -3.850   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.899 -12.114   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      11.439  -9.446   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   26  S   UNK     0      10.669 -10.780   0.000  0.00  0.00           S+0
HETATM   27  H   UNK     0       4.001  -2.310   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       8.002  -4.620   0.000  0.00  0.00           H+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1   13                                                       
CONECT    4    2   14                                                       
CONECT    5    1   17                                                       
CONECT    6    2   18                                                       
CONECT    7   13   15                                                       
CONECT    8   14   16                                                       
CONECT    9   13   17                                                       
CONECT   10   14   18                                                       
CONECT   11   15   19                                                       
CONECT   12   16   20                                                       
CONECT   13    3    7    9                                                  
CONECT   14    4    8   10                                                  
CONECT   15    7   11   16   27                                             
CONECT   16    8   12   15   28                                             
CONECT   17    5    9   21                                                  
CONECT   18    6   10   25                                                  
CONECT   19   11                                                            
CONECT   20   12                                                            
CONECT   21   17                                                            
CONECT   22   26                                                            
CONECT   23   26                                                            
CONECT   24   26                                                            
CONECT   25   18   26                                                       
CONECT   26   22   23   24   25                                             
CONECT   27   15                                                            
CONECT   28   16                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

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3D PDB for NP0334492 (Enterodiol sulfate)
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SMILES for NP0334492 (Enterodiol sulfate)
[H][C@@](CO)(CC1=CC(O)=CC=C1)[C@]([H])(CO)CC1=CC(OS(O)(=O)=O)=CC=C1
Download
INCHI for NP0334492 (Enterodiol sulfate)
InChI=1S/C18H22O7S/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(10-14)25-26(22,23)24/h1-6,9-10,15-16,19-21H,7-8,11-12H2,(H,22,23,24)/t15-,16-/m0/s1
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View in JSmol
Synonyms
ValueSource
Enterodiol sulfuric acidGenerator
Enterodiol sulphateGenerator
Enterodiol sulphuric acidGenerator
{3-[(2R,3R)-4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]phenyl}oxidanesulfonateGenerator
{3-[(2R,3R)-4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]phenyl}oxidanesulphonateGenerator
{3-[(2R,3R)-4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]phenyl}oxidanesulphonic acidGenerator
Enterodiol monosulfateHMDB
Enterodiol monosulphateHMDB
Enterodiol sulfateHMDB
Chemical FormulaC18H22O7S
Average Mass382.4300 Da
Monoisotopic Mass382.10862 Da
IUPAC Name{3-[(2R,3R)-4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]phenyl}oxidanesulfonic acid
Traditional Name{3-[(2R,3R)-4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]phenyl}oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](CO)(CC1=CC(O)=CC=C1)[C@]([H])(CO)CC1=CC(OS(O)(=O)=O)=CC=C1
InChI Identifier
InChI=1S/C18H22O7S/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(10-14)25-26(22,23)24/h1-6,9-10,15-16,19-21H,7-8,11-12H2,(H,22,23,24)/t15-,16-/m0/s1
InChI KeyQFWYXPNNPTWNSP-HOTGVXAUSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP0.21ALOGPS
logP0.49ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)-1.8ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area124.29 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity96.35 m³·mol⁻¹ChemAxon
Polarizability37.35 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0240504  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB093694  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available