NP-MRD: Showing NP-Card for [3,4,5-trihydroxy-6-(oct-1-en-3-yloxy)oxan-2-yl]methoxysulfonic acid (NP0144100)

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Record Information

Version

2.0

Created at

2022-09-01 22:59:23 UTC

Updated at

2022-09-01 22:59:23 UTC

NP-MRD ID

NP0144100

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[3,4,5-trihydroxy-6-(oct-1-en-3-yloxy)oxan-2-yl]methoxysulfonic acid

Description

{[3,4,5-Trihydroxy-6-(oct-1-en-3-yloxy)oxan-2-yl]methoxy}sulfonic acid belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. {[3,4,5-Trihydroxy-6-(oct-1-en-3-yloxy)oxan-2-yl]methoxy}sulfonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 50 50  0  0  0  0  0  0  0  0999 V2000
   -0.9127   -2.4924    1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6505   -2.0727    0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3124   -0.8907   -0.4094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6119   -0.0862   -0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057    0.3927    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3749    1.1748    0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4817    0.3660   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6984    1.2924   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828   -0.0645    0.1568 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7736    0.0826   -0.6439 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8074   -0.4181    0.1274 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448    0.0879   -0.1823 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1831   -0.8532    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572   -1.2165    1.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178   -2.2624    1.7213 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.2313   -3.5671    1.0171 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8437   -1.6979    1.3085 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5816   -2.5883    3.3639 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0555    0.6334   -1.5828 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3382    0.8591   -2.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2421    1.9214   -1.5275 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9409    2.7706   -0.6471 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    1.5431   -0.9525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0382    1.8204   -1.9763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1977   -3.3464    2.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041   -1.9871    1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5791   -2.6041    0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824   -1.2792   -1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4771    0.7832   -1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3488   -0.7947   -0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1992   -0.4138    1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3504    1.1098    1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2152    2.0676   -0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7957    1.5271    1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2183   -0.0013   -1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7481   -0.5111    0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3876    2.1206   -0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9250    1.7518    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5692    0.7336   -0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107   -0.5305   -1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2073    0.9758    0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1229   -0.3046   -0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1257   -1.7216   -0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3710   -2.1600    3.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978   -0.0746   -2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2274    1.1235   -3.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.4208   -2.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711    3.0332   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    2.1904   -0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0591    1.1572   -2.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 18  1  0
 15 16  2  0
 15 17  2  0
 12 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  3  2  1  0
  2  1  2  3
 23 10  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  7 35  1  0
  7 36  1  0
  6 33  1  0
  6 34  1  0
  5 31  1  0
  5 32  1  0
  4 29  1  0
  4 30  1  0
  3 28  1  6
 10 40  1  6
 12 41  1  1
 13 42  1  0
 13 43  1  0
 18 44  1  0
 19 45  1  6
 20 46  1  0
 21 47  1  6
 22 48  1  0
 23 49  1  1
 24 50  1  0
  2 27  1  0
  1 25  1  0
  1 26  1  0
M  END


  Mrv1533004241512352D          

 24 24  0  0  0  0            999 V2000
    0.9059   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -1.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184   -0.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309   -0.1401    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7434    0.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454   -0.5526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    0.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184   -2.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -4.4270    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  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0144100

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(OC1OC(COS(O)(=O)=O)C(O)C(O)C1O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C14H26O9S/c1-3-5-6-7-9(4-2)22-14-13(17)12(16)11(15)10(23-14)8-21-24(18,19)20/h4,9-17H,2-3,5-8H2,1H3,(H,18,19,20)

> <INCHI_KEY>
RWMUHOYQLHWQKA-UHFFFAOYSA-N

> <FORMULA>
C14H26O9S

> <MOLECULAR_WEIGHT>
370.41

> <EXACT_MASS>
370.129753591

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
36.58121352699615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[3,4,5-trihydroxy-6-(oct-1-en-3-yloxy)oxan-2-yl]methoxy}sulfonic acid

> <ALOGPS_LOGP>
-0.79

> <JCHEM_LOGP>
-0.9623479246719212

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.211636518039864

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8329247014105219

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6501072291787615

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
82.5749

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3,4,5-trihydroxy-6-(oct-1-en-3-yloxy)oxan-2-yl]methoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       1.691  -8.264   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.231  -8.264   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.541  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.311  -5.596   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.851  -5.596   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.621  -4.263   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.161  -4.263   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.931  -2.929   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      12.471  -2.929   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.241  -1.595   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      14.781  -1.595   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0      15.551  -0.262   0.000  0.00  0.00           S+0
HETATM   14  O   UNK     0      16.321   1.072   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      16.885  -1.032   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      14.217   0.508   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      13.241  -4.263   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      14.781  -4.263   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.471  -5.596   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      13.241  -6.930   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.931  -5.596   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.161  -6.930   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.621  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.851  -8.264   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   23                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17   10   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19    8   22                                                  
CONECT   22   21                                                            
CONECT   23    6   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

View in JSmol

Synonyms

Value	Source
{[3,4,5-trihydroxy-6-(oct-1-en-3-yloxy)oxan-2-yl]methoxy}sulfonate	Generator
{[3,4,5-trihydroxy-6-(oct-1-en-3-yloxy)oxan-2-yl]methoxy}sulphonate	Generator
{[3,4,5-trihydroxy-6-(oct-1-en-3-yloxy)oxan-2-yl]methoxy}sulphonic acid	Generator

Chemical Formula

C₁₄H₂₆O₉S

Average Mass

370.4100 Da

Monoisotopic Mass

370.12975 Da

IUPAC Name

{[3,4,5-trihydroxy-6-(oct-1-en-3-yloxy)oxan-2-yl]methoxy}sulfonic acid

Traditional Name

[3,4,5-trihydroxy-6-(oct-1-en-3-yloxy)oxan-2-yl]methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

CCCCCC(OC1OC(COS(O)(=O)=O)C(O)C(O)C1O)C=C

InChI Identifier

InChI=1S/C14H26O9S/c1-3-5-6-7-9(4-2)22-14-13(17)12(16)11(15)10(23-14)8-21-24(18,19)20/h4,9-17H,2-3,5-8H2,1H3,(H,18,19,20)

InChI Key

RWMUHOYQLHWQKA-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monosaccharide sulfate
Monosaccharide
Oxane
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Secondary alcohol
Organoheterocyclic compound
Acetal
Oxacycle
Polyol
Alcohol
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

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	-0.79	ALOGPS
logP	-0.96	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	82.57 m³·mol⁻¹	ChemAxon
Polarizability	36.58 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [3,4,5-trihydroxy-6-(oct-1-en-3-yloxy)oxan-2-yl]methoxysulfonic acid (NP0144100)

MOL for NP0144100 ([3,4,5-trihydroxy-6-(oct-1-en-3-yloxy)oxan-2-yl]methoxysulfonic acid)

3D MOL for NP0144100 ([3,4,5-trihydroxy-6-(oct-1-en-3-yloxy)oxan-2-yl]methoxysulfonic acid)

3D SDF for NP0144100 ([3,4,5-trihydroxy-6-(oct-1-en-3-yloxy)oxan-2-yl]methoxysulfonic acid)

3D-SDF for NP0144100 ([3,4,5-trihydroxy-6-(oct-1-en-3-yloxy)oxan-2-yl]methoxysulfonic acid)

PDB for NP0144100 ([3,4,5-trihydroxy-6-(oct-1-en-3-yloxy)oxan-2-yl]methoxysulfonic acid)

3D PDB for NP0144100 ([3,4,5-trihydroxy-6-(oct-1-en-3-yloxy)oxan-2-yl]methoxysulfonic acid)

SMILES for NP0144100 ([3,4,5-trihydroxy-6-(oct-1-en-3-yloxy)oxan-2-yl]methoxysulfonic acid)

INCHI for NP0144100 ([3,4,5-trihydroxy-6-(oct-1-en-3-yloxy)oxan-2-yl]methoxysulfonic acid)

Structure for NP0144100 ([3,4,5-trihydroxy-6-(oct-1-en-3-yloxy)oxan-2-yl]methoxysulfonic acid)

3D Structure for NP0144100 ([3,4,5-trihydroxy-6-(oct-1-en-3-yloxy)oxan-2-yl]methoxysulfonic acid)