NP-MRD: Showing NP-Card for (2s,2'r,3r,3'r,4s,4's,5s,5'r,6r)-2-(benzyloxy)-6-(hydroxymethyl)-[2,2'-bioxane]-3,3',4,4',5,5'-hexol (NP0150548)

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Record Information

Version

2.0

Created at

2022-09-02 06:41:01 UTC

Updated at

2022-09-02 06:41:01 UTC

NP-MRD ID

NP0150548

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,2'r,3r,3'r,4s,4's,5s,5'r,6r)-2-(benzyloxy)-6-(hydroxymethyl)-[2,2'-bioxane]-3,3',4,4',5,5'-hexol

Description

(2S,2'R,3R,3'R,4S,4'S,5S,5'R,6R)-2-(benzyloxy)-6-(hydroxymethyl)-[2,2'-bioxane]-3,3',4,4',5,5'-hexol belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. Based on a literature review very few articles have been published on (2S,2'R,3R,3'R,4S,4'S,5S,5'R,6R)-2-(benzyloxy)-6-(hydroxymethyl)-[2,2'-bioxane]-3,3',4,4',5,5'-hexol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022208412D          

 28 30  0  0  1  0            999 V2000
    2.3276   -2.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -2.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -2.2820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8986   -1.4570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842   -1.0445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5269   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    0.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751    0.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054    1.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1178    1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000    0.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1586   -0.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889    0.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4067    0.8515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9370    1.4835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5943    0.9947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3121    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    0.3627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7485    0.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303   -1.4570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2448   -1.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303   -2.2820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2448   -2.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842   -2.6945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1842   -3.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  5 14  1  1  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  1  0  0  0
  5 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  1  0  0  0
M  END

     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
    0.4147   -3.4133    1.7058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1283   -3.2844    0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2283   -2.2657    0.3746 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9384   -1.0003    0.6929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821   -0.0907   -0.2000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8171   -0.2924   -0.5158 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8377   -0.2780    0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1074   -0.6056   -0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0607   -0.8566   -1.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2178   -1.1654   -2.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4288   -1.2174   -1.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -0.9636   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158   -0.6582    0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528    1.2783    0.3865 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0082    1.2886    1.6026 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495    2.4819    2.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895    3.4538    2.1642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3066    4.7333    1.9943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9088    3.2265    1.1390 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2053    3.5354    1.5686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969    1.7870    0.6103 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8072    1.9645   -0.5100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2349   -0.2797   -1.5036 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2849    0.8382   -2.3007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5135   -1.0128   -1.3031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2802   -1.1212   -2.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0667   -2.4354   -0.8813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1245   -3.2912   -0.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6098   -4.3544    1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6835   -3.1041   -0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5686   -4.2691    0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9461   -2.6190    1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0147    0.6042    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7458   -1.1257    1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1263   -0.8279   -2.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2050   -1.3673   -3.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3576   -1.4552   -2.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4289   -1.0082    0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3430   -0.4585    1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0965    2.0378   -0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    2.3080    3.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1878    2.9136    1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3884    3.5152    3.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8592    5.4321    2.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7162    3.9148    0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4199    4.4918    1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5192    1.2179    1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7363    1.6894   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6038   -0.9996   -2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1036    0.7439   -2.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1489   -0.7066   -0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -0.8000   -2.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4161   -2.7857   -1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877   -3.3432    0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  5 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  5 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 27  3  1  0
 21 14  1  0
 13  8  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  1
  7 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 23 49  1  6
 24 50  1  0
 25 51  1  1
 26 52  1  0
 27 53  1  6
 28 54  1  0
 14 40  1  6
 16 41  1  0
 16 42  1  0
 17 43  1  1
 18 44  1  0
 19 45  1  6
 20 46  1  0
 21 47  1  1
 22 48  1  0
M  END


  Mrv1652309022208412D          

 28 30  0  0  1  0            999 V2000
    2.3276   -2.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -2.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -2.2820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8986   -1.4570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842   -1.0445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5269   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    0.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751    0.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054    1.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1178    1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000    0.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1586   -0.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889    0.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4067    0.8515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9370    1.4835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5943    0.9947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3121    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    0.3627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7485    0.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303   -1.4570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2448   -1.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303   -2.2820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2448   -2.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842   -2.6945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1842   -3.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  5 14  1  1  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  1  0  0  0
  5 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0150548

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@](OCC2=CC=CC=C2)([C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H26O10/c19-6-11-13(22)14(23)16(25)18(28-11,27-7-9-4-2-1-3-5-9)17-15(24)12(21)10(20)8-26-17/h1-5,10-17,19-25H,6-8H2/t10-,11-,12+,13-,14+,15-,16-,17-,18+/m1/s1

> <INCHI_KEY>
CKZPWPRHWOEACS-PDBDJCPPSA-N

> <FORMULA>
C18H26O10

> <MOLECULAR_WEIGHT>
402.396

> <EXACT_MASS>
402.152597037

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.29295679695991

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,2'R,3R,3'R,4S,4'S,5S,5'R,6R)-2-(benzyloxy)-6-(hydroxymethyl)-[2,2'-bioxane]-3,3',4,4',5,5'-hexol

> <ALOGPS_LOGP>
-1.66

> <JCHEM_LOGP>
-2.380370834666667

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.604890395394584

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.946281007843831

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981371738251241

> <JCHEM_POLAR_SURFACE_AREA>
169.29999999999998

> <JCHEM_REFRACTIVITY>
92.02700000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.44e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,2'R,3R,3'R,4S,4'S,5S,5'R,6R)-2-(benzyloxy)-6-(hydroxymethyl)-[2,2'-bioxane]-3,3',4,4',5,5'-hexol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  O   UNK     0       4.345  -4.260   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.011  -5.030   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.677  -4.260   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.677  -2.720   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.344  -1.950   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.850  -1.037   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.840   0.142   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.313   1.589   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.303   2.769   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.820   2.502   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.347   1.055   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.357  -0.125   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.646  -0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.163  -1.037   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.153   0.142   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.626   1.589   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.616   2.769   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.109   1.857   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.583   3.304   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.119   0.677   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.397   0.945   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.990  -2.720   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.324  -1.950   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.990  -4.260   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.324  -5.030   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.344  -5.030   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.344  -6.570   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   27                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   14   23                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14    5   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   14   22                                                  
CONECT   22   21                                                            
CONECT   23    5   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25    3   28                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₆O₁₀

Average Mass

402.3960 Da

Monoisotopic Mass

402.15260 Da

IUPAC Name

(2S,2'R,3R,3'R,4S,4'S,5S,5'R,6R)-2-(benzyloxy)-6-(hydroxymethyl)-[2,2'-bioxane]-3,3',4,4',5,5'-hexol

Traditional Name

(2S,2'R,3R,3'R,4S,4'S,5S,5'R,6R)-2-(benzyloxy)-6-(hydroxymethyl)-[2,2'-bioxane]-3,3',4,4',5,5'-hexol

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@](OCC2=CC=CC=C2)([C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C18H26O10/c19-6-11-13(22)14(23)16(25)18(28-11,27-7-9-4-2-1-3-5-9)17-15(24)12(21)10(20)8-26-17/h1-5,10-17,19-25H,6-8H2/t10-,11-,12+,13-,14+,15-,16-,17-,18+/m1/s1

InChI Key

CKZPWPRHWOEACS-PDBDJCPPSA-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 c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

C-glycosyl compounds

Alternative Parents

Substituents

C-glycosyl compound
Ketal
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Acetal
Hydrocarbon derivative
Primary alcohol
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	-1.7	ALOGPS
logP	-2.4	ChemAxon
logS	-0.87	ALOGPS
pKa (Strongest Acidic)	11.95	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	169.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	92.03 m³·mol⁻¹	ChemAxon
Polarizability	39.29 Å³	ChemAxon
Number of Rings	3	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

163190144

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,2'r,3r,3'r,4s,4's,5s,5'r,6r)-2-(benzyloxy)-6-(hydroxymethyl)-[2,2'-bioxane]-3,3',4,4',5,5'-hexol (NP0150548)

MOL for NP0150548 ((2s,2'r,3r,3'r,4s,4's,5s,5'r,6r)-2-(benzyloxy)-6-(hydroxymethyl)-[2,2'-bioxane]-3,3',4,4',5,5'-hexol)

3D MOL for NP0150548 ((2s,2'r,3r,3'r,4s,4's,5s,5'r,6r)-2-(benzyloxy)-6-(hydroxymethyl)-[2,2'-bioxane]-3,3',4,4',5,5'-hexol)

3D SDF for NP0150548 ((2s,2'r,3r,3'r,4s,4's,5s,5'r,6r)-2-(benzyloxy)-6-(hydroxymethyl)-[2,2'-bioxane]-3,3',4,4',5,5'-hexol)

3D-SDF for NP0150548 ((2s,2'r,3r,3'r,4s,4's,5s,5'r,6r)-2-(benzyloxy)-6-(hydroxymethyl)-[2,2'-bioxane]-3,3',4,4',5,5'-hexol)

PDB for NP0150548 ((2s,2'r,3r,3'r,4s,4's,5s,5'r,6r)-2-(benzyloxy)-6-(hydroxymethyl)-[2,2'-bioxane]-3,3',4,4',5,5'-hexol)

3D PDB for NP0150548 ((2s,2'r,3r,3'r,4s,4's,5s,5'r,6r)-2-(benzyloxy)-6-(hydroxymethyl)-[2,2'-bioxane]-3,3',4,4',5,5'-hexol)

SMILES for NP0150548 ((2s,2'r,3r,3'r,4s,4's,5s,5'r,6r)-2-(benzyloxy)-6-(hydroxymethyl)-[2,2'-bioxane]-3,3',4,4',5,5'-hexol)

INCHI for NP0150548 ((2s,2'r,3r,3'r,4s,4's,5s,5'r,6r)-2-(benzyloxy)-6-(hydroxymethyl)-[2,2'-bioxane]-3,3',4,4',5,5'-hexol)

Structure for NP0150548 ((2s,2'r,3r,3'r,4s,4's,5s,5'r,6r)-2-(benzyloxy)-6-(hydroxymethyl)-[2,2'-bioxane]-3,3',4,4',5,5'-hexol)

3D Structure for NP0150548 ((2s,2'r,3r,3'r,4s,4's,5s,5'r,6r)-2-(benzyloxy)-6-(hydroxymethyl)-[2,2'-bioxane]-3,3',4,4',5,5'-hexol)