NP-MRD: Showing NP-Card for [4,5-dihydroxy-2-(hydroxymethyl)-6-[(3,4,5-trimethoxyphenyl)methoxy]oxan-3-yl]oxidanesulfonic acid (NP0223056)

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Record Information

Version

2.0

Created at

2022-09-06 01:02:53 UTC

Updated at

2022-09-06 01:02:53 UTC

NP-MRD ID

NP0223056

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[4,5-dihydroxy-2-(hydroxymethyl)-6-[(3,4,5-trimethoxyphenyl)methoxy]oxan-3-yl]oxidanesulfonic acid

Description

[4,5-Dihydroxy-2-(hydroxymethyl)-6-[(3,4,5-trimethoxyphenyl)methoxy]oxan-3-yl]oxidanesulfonic acid belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. [4,5-dihydroxy-2-(hydroxymethyl)-6-[(3,4,5-trimethoxyphenyl)methoxy]oxan-3-yl]oxidanesulfonic acid is found in Diplospora dubia. [4,5-Dihydroxy-2-(hydroxymethyl)-6-[(3,4,5-trimethoxyphenyl)methoxy]oxan-3-yl]oxidanesulfonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191516572D          

 29 30  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   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
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   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
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    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  2  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
 10 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
 13 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
  5 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

     RDKit          3D

 53 54  0  0  0  0  0  0  0  0999 V2000
   -5.2866    1.9817   -0.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2893    0.7605   -0.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1509   -0.0524   -0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0302    0.3559   -0.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9060   -0.4432   -1.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066   -0.0170   -1.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3670    0.2568   -0.9137 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5051    0.6701   -1.6035 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4528   -0.2868   -1.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5541   -0.0677   -0.7341 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7921    0.3178   -1.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8427    0.5080   -0.6249 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4191    0.9156    0.3968 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7028    0.2542    1.4095 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342    0.0286    2.7114 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.0104    0.5174    3.9442 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9893    0.8345    2.5738 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1882   -1.5891    2.8798 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7589    2.1722   -0.0222 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0746    2.6930    1.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639    2.0583   -1.2212 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3251    2.7969   -2.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9307   -1.6153   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0378   -2.0353    0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0010   -3.2365    1.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8952   -4.0896    1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1531   -1.2422    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2954   -1.5795    1.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5215   -1.1968    2.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0707    1.7118   -2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3164    2.4061   -0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5490    2.7063   -0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0879    1.3049   -1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4393   -0.7915   -2.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9296    0.9357   -2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    0.6826   -2.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8484   -1.0488   -0.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0644   -0.4626   -2.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6226    1.3268   -1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6974    0.1741   -0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4747    1.1326    0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0546   -1.7607    2.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5221    2.9634   -0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767    1.9000    1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940    2.5689   -0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178    3.0825   -2.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0197   -2.2290   -0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303   -3.5498    1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7798   -4.6809    0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772   -4.8185    1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0262   -2.0397    2.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5997   -0.8597    2.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2347   -0.3248    2.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 18  1  0
 15 16  2  0
 15 17  2  0
 13 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 28 29  1  0
 27  3  1  0
 21  8  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
  8 36  1  6
 10 37  1  1
 11 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  1
 18 42  1  0
 19 43  1  6
 20 44  1  0
 21 45  1  1
 22 46  1  0
 23 47  1  0
 26 48  1  0
 26 49  1  0
 26 50  1  0
 29 51  1  0
 29 52  1  0
 29 53  1  0
M  END


  Mrv1533004191516572D          

 29 30  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   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
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   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
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    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  2  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
 10 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
 13 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
  5 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0223056

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(COC2OC(CO)C(OS(O)(=O)=O)C(O)C2O)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C16H24O12S/c1-23-9-4-8(5-10(24-2)14(9)25-3)7-26-16-13(19)12(18)15(11(6-17)27-16)28-29(20,21)22/h4-5,11-13,15-19H,6-7H2,1-3H3,(H,20,21,22)

> <INCHI_KEY>
YOSWIZZOBDPMTP-UHFFFAOYSA-N

> <FORMULA>
C16H24O12S

> <MOLECULAR_WEIGHT>
440.42

> <EXACT_MASS>
440.098847387

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
41.72479674351003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[4,5-dihydroxy-2-(hydroxymethyl)-6-[(3,4,5-trimethoxyphenyl)methoxy]oxan-3-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-2.82200188203529

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.266519198762719

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9763662129601567

> <JCHEM_PKA_STRONGEST_BASIC>
-2.982834869084166

> <JCHEM_POLAR_SURFACE_AREA>
170.43999999999997

> <JCHEM_REFRACTIVITY>
94.6686

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4,5-dihydroxy-2-(hydroxymethyl)-6-[(3,4,5-trimethoxyphenyl)methoxy]oxan-3-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   15  S   UNK     0       8.002 -13.860   0.000  0.00  0.00           S+0
HETATM   16  O   UNK     0       8.002 -15.400   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       9.542 -13.860   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.462 -13.860   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   27                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   23                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15                                                            
CONECT   19   13   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19    8   22                                                  
CONECT   22   21                                                            
CONECT   23    5   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24    3   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Value	Source
[4,5-Dihydroxy-2-(hydroxymethyl)-6-[(3,4,5-trimethoxyphenyl)methoxy]oxan-3-yl]oxidanesulfonate	Generator
[4,5-Dihydroxy-2-(hydroxymethyl)-6-[(3,4,5-trimethoxyphenyl)methoxy]oxan-3-yl]oxidanesulphonate	Generator
[4,5-Dihydroxy-2-(hydroxymethyl)-6-[(3,4,5-trimethoxyphenyl)methoxy]oxan-3-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₁₆H₂₄O₁₂S

Average Mass

440.4200 Da

Monoisotopic Mass

440.09885 Da

IUPAC Name

[4,5-dihydroxy-2-(hydroxymethyl)-6-[(3,4,5-trimethoxyphenyl)methoxy]oxan-3-yl]oxidanesulfonic acid

Traditional Name

[4,5-dihydroxy-2-(hydroxymethyl)-6-[(3,4,5-trimethoxyphenyl)methoxy]oxan-3-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(COC2OC(CO)C(OS(O)(=O)=O)C(O)C2O)=CC(OC)=C1OC

InChI Identifier

InChI=1S/C16H24O12S/c1-23-9-4-8(5-10(24-2)14(9)25-3)7-26-16-13(19)12(18)15(11(6-17)27-16)28-29(20,21)22/h4-5,11-13,15-19H,6-7H2,1-3H3,(H,20,21,22)

InChI Key

YOSWIZZOBDPMTP-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

Species Name	Source	Reference
Diplospora dubia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
O-glycosyl compound
Monosaccharide sulfate
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Oxane
Alkyl sulfate
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Monosaccharide
Benzenoid
Organic sulfuric acid or derivatives
Secondary alcohol
Acetal
Oxacycle
Ether
Organoheterocyclic compound
Alcohol
Organic oxide
Hydrocarbon derivative
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	-0.93	ALOGPS
logP	-2.8	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	170.44 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	94.67 m³·mol⁻¹	ChemAxon
Polarizability	41.72 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

75597368

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [4,5-dihydroxy-2-(hydroxymethyl)-6-[(3,4,5-trimethoxyphenyl)methoxy]oxan-3-yl]oxidanesulfonic acid (NP0223056)

MOL for NP0223056 ([4,5-dihydroxy-2-(hydroxymethyl)-6-[(3,4,5-trimethoxyphenyl)methoxy]oxan-3-yl]oxidanesulfonic acid)

3D MOL for NP0223056 ([4,5-dihydroxy-2-(hydroxymethyl)-6-[(3,4,5-trimethoxyphenyl)methoxy]oxan-3-yl]oxidanesulfonic acid)

3D SDF for NP0223056 ([4,5-dihydroxy-2-(hydroxymethyl)-6-[(3,4,5-trimethoxyphenyl)methoxy]oxan-3-yl]oxidanesulfonic acid)

3D-SDF for NP0223056 ([4,5-dihydroxy-2-(hydroxymethyl)-6-[(3,4,5-trimethoxyphenyl)methoxy]oxan-3-yl]oxidanesulfonic acid)

PDB for NP0223056 ([4,5-dihydroxy-2-(hydroxymethyl)-6-[(3,4,5-trimethoxyphenyl)methoxy]oxan-3-yl]oxidanesulfonic acid)

3D PDB for NP0223056 ([4,5-dihydroxy-2-(hydroxymethyl)-6-[(3,4,5-trimethoxyphenyl)methoxy]oxan-3-yl]oxidanesulfonic acid)

SMILES for NP0223056 ([4,5-dihydroxy-2-(hydroxymethyl)-6-[(3,4,5-trimethoxyphenyl)methoxy]oxan-3-yl]oxidanesulfonic acid)

INCHI for NP0223056 ([4,5-dihydroxy-2-(hydroxymethyl)-6-[(3,4,5-trimethoxyphenyl)methoxy]oxan-3-yl]oxidanesulfonic acid)

Structure for NP0223056 ([4,5-dihydroxy-2-(hydroxymethyl)-6-[(3,4,5-trimethoxyphenyl)methoxy]oxan-3-yl]oxidanesulfonic acid)

3D Structure for NP0223056 ([4,5-dihydroxy-2-(hydroxymethyl)-6-[(3,4,5-trimethoxyphenyl)methoxy]oxan-3-yl]oxidanesulfonic acid)