NP-MRD: Showing NP-Card for {4-[(1e)-4-hydroxybut-1-en-1-yl]-2-methoxyphenyl}oxidanesulfonic acid (NP0217505)

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Record Information

Version

2.0

Created at

2022-09-05 17:52:31 UTC

Updated at

2022-09-05 17:52:31 UTC

NP-MRD ID

NP0217505

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{4-[(1e)-4-hydroxybut-1-en-1-yl]-2-methoxyphenyl}oxidanesulfonic acid

Description

{4-[(1e)-4-hydroxybut-1-en-1-yl]-2-methoxyphenyl}oxidanesulfonic acid is found in Tamarix nilotica.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052219522D          

 18 18  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
    1.4289   -0.0000    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.1105    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
  5 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0217505

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\CCO)=CC=C1OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O6S/c1-16-11-8-9(4-2-3-7-12)5-6-10(11)17-18(13,14)15/h2,4-6,8,12H,3,7H2,1H3,(H,13,14,15)/b4-2+

> <INCHI_KEY>
MFDNZVPGOVHKKV-DUXPYHPUSA-N

> <FORMULA>
C11H14O6S

> <MOLECULAR_WEIGHT>
274.29

> <EXACT_MASS>
274.051109345

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
26.779208028720575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{4-[(1E)-4-hydroxybut-1-en-1-yl]-2-methoxyphenyl}oxidanesulfonic acid

> <JCHEM_LOGP>
-0.7270359978913049

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.940282033462221

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.062241158650391

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3875206385636414

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
66.38340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(1E)-4-hydroxybut-1-en-1-yl]-2-methoxyphenyl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   15  S   UNK     0      -2.667   1.540   0.000  0.00  0.00           S+0
HETATM   16  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -3.437   2.874   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.897   0.206   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    5   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    3   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₁H₁₄O₆S

Average Mass

274.2900 Da

Monoisotopic Mass

274.05111 Da

IUPAC Name

{4-[(1E)-4-hydroxybut-1-en-1-yl]-2-methoxyphenyl}oxidanesulfonic acid

Traditional Name

{4-[(1E)-4-hydroxybut-1-en-1-yl]-2-methoxyphenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\CCO)=CC=C1OS(O)(=O)=O

InChI Identifier

InChI=1S/C11H14O6S/c1-16-11-8-9(4-2-3-7-12)5-6-10(11)17-18(13,14)15/h2,4-6,8,12H,3,7H2,1H3,(H,13,14,15)/b4-2+

InChI Key

MFDNZVPGOVHKKV-DUXPYHPUSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Tamarix nilotica	LOTUS Database	35616633

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	-0.73	ChemAxon
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	66.38 m³·mol⁻¹	ChemAxon
Polarizability	26.78 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {4-[(1e)-4-hydroxybut-1-en-1-yl]-2-methoxyphenyl}oxidanesulfonic acid (NP0217505)

MOL for NP0217505 ({4-[(1e)-4-hydroxybut-1-en-1-yl]-2-methoxyphenyl}oxidanesulfonic acid)

3D MOL for NP0217505 ({4-[(1e)-4-hydroxybut-1-en-1-yl]-2-methoxyphenyl}oxidanesulfonic acid)

3D SDF for NP0217505 ({4-[(1e)-4-hydroxybut-1-en-1-yl]-2-methoxyphenyl}oxidanesulfonic acid)

3D-SDF for NP0217505 ({4-[(1e)-4-hydroxybut-1-en-1-yl]-2-methoxyphenyl}oxidanesulfonic acid)

PDB for NP0217505 ({4-[(1e)-4-hydroxybut-1-en-1-yl]-2-methoxyphenyl}oxidanesulfonic acid)

3D PDB for NP0217505 ({4-[(1e)-4-hydroxybut-1-en-1-yl]-2-methoxyphenyl}oxidanesulfonic acid)

SMILES for NP0217505 ({4-[(1e)-4-hydroxybut-1-en-1-yl]-2-methoxyphenyl}oxidanesulfonic acid)

INCHI for NP0217505 ({4-[(1e)-4-hydroxybut-1-en-1-yl]-2-methoxyphenyl}oxidanesulfonic acid)

Structure for NP0217505 ({4-[(1e)-4-hydroxybut-1-en-1-yl]-2-methoxyphenyl}oxidanesulfonic acid)

3D Structure for NP0217505 ({4-[(1e)-4-hydroxybut-1-en-1-yl]-2-methoxyphenyl}oxidanesulfonic acid)