NP-MRD: Showing NP-Card for (1r,4r,5s,6s,7r,10r,11s,12s)-1,7-bis(hydroxymethyl)-2,8,13,14-tetraoxatricyclo[8.2.1.1⁴,⁷]tetradecane-5,6,11,12-tetrol (NP0223053)

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Record Information

Version

2.0

Created at

2022-09-06 01:02:40 UTC

Updated at

2022-09-06 01:02:40 UTC

NP-MRD ID

NP0223053

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,4r,5s,6s,7r,10r,11s,12s)-1,7-bis(hydroxymethyl)-2,8,13,14-tetraoxatricyclo[8.2.1.1⁴,⁷]tetradecane-5,6,11,12-tetrol

Description

Di-beta-D-fructofuranose 2,6':2',6-Dianhydride belongs to the class of organic compounds known as disaccharides. Disaccharides are compounds containing two carbohydrate moieties linked to each to each other through a glycosidic bond, no set of three or more glycosidically linked carbohydrate units. Di-beta-D-fructofuranose 2,6':2',6-Dianhydride is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05031419102D          

 28 30  0  0  1  0            999 V2000
    2.8536    0.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0797    2.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985    0.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8348    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2788    0.7398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6545    2.1979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0695    1.0748    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8638    1.8629    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0842    1.8996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8491    1.0381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6291    0.7692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3042    2.1685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3804   -0.6380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529    3.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532    0.6131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1801    2.3246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7602    2.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1731    0.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0288    0.0475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045    2.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791    1.4615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    1.4762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001    0.3394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9331    2.5982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2756    0.2759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6577    2.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8125    1.5121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208    1.4256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  3  1  6  0  0  0
 11 10  1  0  0  0  0
 12  4  1  6  0  0  0
 12  9  1  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
  7 15  1  6  0  0  0
  8 16  1  6  0  0  0
  9 17  1  1  0  0  0
 10 18  1  1  0  0  0
 19  1  1  0  0  0  0
 19 11  1  0  0  0  0
 20  2  1  0  0  0  0
 20 12  1  0  0  0  0
 21  5  1  0  0  0  0
 21 12  1  0  0  0  0
 22  6  1  0  0  0  0
 22 11  1  0  0  0  0
  5 23  1  6  0  0  0
  6 24  1  6  0  0  0
  7 25  1  1  0  0  0
  8 26  1  1  0  0  0
  9 27  1  6  0  0  0
 10 28  1  6  0  0  0
M  END

     RDKit          3D

 42 44  0  0  0  0  0  0  0  0999 V2000
   -3.1210   -2.3118   -0.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619   -1.5400   -1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7215   -0.3972   -0.4590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0258   -0.7504    0.6288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0719   -1.6811    0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246   -1.5893   -0.3685 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2453   -0.3987   -0.9853 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173    0.5041   -0.1150 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7330    1.4825   -0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    0.7876   -1.5873 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671    1.0707    0.6661 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1239    2.0920    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1390    1.7614   -0.5256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1550    0.6039   -1.2417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3424    1.6925    0.3952 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2785    2.6855    0.1207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9680    0.3605    0.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5146   -0.2896    1.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7245   -0.3975    0.7061 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5157   -0.2057    2.0755 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3777   -1.8172    0.3132 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2925   -2.3299   -0.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0133   -2.4094   -0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8383   -1.1857   -2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4474   -2.2053   -1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3662   -1.7503    1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5693   -2.6924    0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9013   -2.3571   -1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1601    2.1441   -1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2800    2.0595   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6012    0.9101   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344    2.6533    1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055    2.8673   -0.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401    2.6045   -1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0206    1.7149    1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5648    3.1651    0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6831    0.4949   -0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4263    0.0475    1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930   -0.2332    0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292   -0.3530    2.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2789   -2.4710    1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9102   -2.3362   -1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
 21  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  6
  2  1  1  0
  3 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11  8  1  0
  8  9  1  6
  9 10  1  0
  8  7  1  0
  8 19  1  0
 19 20  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 19 21  1  0
  7  6  1  0
 17  3  1  0
 21 41  1  1
 22 42  1  0
  6 28  1  6
  5 26  1  0
  5 27  1  0
  2 24  1  0
  2 25  1  0
  1 23  1  0
 13 34  1  6
 12 32  1  0
 12 33  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 19 39  1  1
 20 40  1  0
 15 35  1  1
 16 36  1  0
 17 37  1  6
 18 38  1  0
M  END


  Mrv0541 05031419102D          

 28 30  0  0  1  0            999 V2000
    2.8536    0.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0797    2.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985    0.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8348    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2788    0.7398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6545    2.1979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0695    1.0748    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8638    1.8629    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0842    1.8996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8491    1.0381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6291    0.7692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3042    2.1685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3804   -0.6380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529    3.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532    0.6131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1801    2.3246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7602    2.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1731    0.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0288    0.0475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045    2.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791    1.4615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    1.4762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001    0.3394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9331    2.5982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2756    0.2759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6577    2.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8125    1.5121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208    1.4256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  3  1  6  0  0  0
 11 10  1  0  0  0  0
 12  4  1  6  0  0  0
 12  9  1  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
  7 15  1  6  0  0  0
  8 16  1  6  0  0  0
  9 17  1  1  0  0  0
 10 18  1  1  0  0  0
 19  1  1  0  0  0  0
 19 11  1  0  0  0  0
 20  2  1  0  0  0  0
 20 12  1  0  0  0  0
 21  5  1  0  0  0  0
 21 12  1  0  0  0  0
 22  6  1  0  0  0  0
 22 11  1  0  0  0  0
  5 23  1  6  0  0  0
  6 24  1  6  0  0  0
  7 25  1  1  0  0  0
  8 26  1  1  0  0  0
  9 27  1  6  0  0  0
 10 28  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0223053

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(O)[C@@]2([H])CO[C@]3(CO)O[C@]([H])(CO[C@](CO)(O2)[C@@]1([H])O)[C@@]([H])(O)[C@]3([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O10/c13-3-11-10(18)8(16)6(22-11)2-20-12(4-14)9(17)7(15)5(21-12)1-19-11/h5-10,13-18H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-/m1/s1

> <INCHI_KEY>
WMUHBTATSZQNJG-TWOHWVPZSA-N

> <FORMULA>
C12H20O10

> <MOLECULAR_WEIGHT>
324.2812

> <EXACT_MASS>
324.10564686

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
29.133996756740107

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4R,5S,6S,7R,10R,11S,12S)-1,7-bis(hydroxymethyl)-2,8,13,14-tetraoxatricyclo[8.2.1.1⁴,⁷]tetradecane-5,6,11,12-tetrol

> <ALOGPS_LOGP>
-2.71

> <JCHEM_LOGP>
-3.1925914913333324

> <ALOGPS_LOGS>
0.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.353518533145643

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.790406373352686

> <JCHEM_PKA_STRONGEST_BASIC>
-3.453965758778912

> <JCHEM_POLAR_SURFACE_AREA>
158.29999999999998

> <JCHEM_REFRACTIVITY>
65.7014

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.18e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4R,5S,6S,7R,10R,11S,12S)-1,7-bis(hydroxymethyl)-2,8,13,14-tetraoxatricyclo[8.2.1.1⁴,⁷]tetradecane-5,6,11,12-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   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  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   23  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    5   19                                                       
CONECT    2    6   20                                                       
CONECT    3   11   13                                                       
CONECT    4   12   14                                                       
CONECT    5    1    7   21   23                                             
CONECT    6    2    8   22   24                                             
CONECT    7    5    9   15   25                                             
CONECT    8    6   10   16   26                                             
CONECT    9    7   12   17   27                                             
CONECT   10    8   11   18   28                                             
CONECT   11    3   10   19   22                                             
CONECT   12    4    9   20   21                                             
CONECT   13    3                                                            
CONECT   14    4                                                            
CONECT   15    7                                                            
CONECT   16    8                                                            
CONECT   17    9                                                            
CONECT   18   10                                                            
CONECT   19    1   11                                                       
CONECT   20    2   12                                                       
CONECT   21    5   12                                                       
CONECT   22    6   11                                                       
CONECT   23    5                                                            
CONECT   24    6                                                            
CONECT   25    7                                                            
CONECT   26    8                                                            
CONECT   27    9                                                            
CONECT   28   10                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Value	Source
Di-b-D-fructofuranose 2,6':2',6-dianhydride	Generator
Di-β-D-fructofuranose 2,6':2',6-dianhydride	Generator

Chemical Formula

C₁₂H₂₀O₁₀

Average Mass

324.2812 Da

Monoisotopic Mass

324.10565 Da

IUPAC Name

(1R,4R,5S,6S,7R,10R,11S,12S)-1,7-bis(hydroxymethyl)-2,8,13,14-tetraoxatricyclo[8.2.1.1⁴,⁷]tetradecane-5,6,11,12-tetrol

Traditional Name

(1R,4R,5S,6S,7R,10R,11S,12S)-1,7-bis(hydroxymethyl)-2,8,13,14-tetraoxatricyclo[8.2.1.1⁴,⁷]tetradecane-5,6,11,12-tetrol

CAS Registry Number

Not Available

SMILES

[H][C@@]1(O)[C@@]2([H])CO[C@]3(CO)O[C@]([H])(CO[C@](CO)(O2)[C@@]1([H])O)[C@@]([H])(O)[C@]3([H])O

InChI Identifier

InChI=1S/C12H20O10/c13-3-11-10(18)8(16)6(22-11)2-20-12(4-14)9(17)7(15)5(21-12)1-19-11/h5-10,13-18H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-/m1/s1

InChI Key

WMUHBTATSZQNJG-TWOHWVPZSA-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 disaccharides. Disaccharides are compounds containing two carbohydrate moieties linked to each to each other through a glycosidic bond, no set of three or more glycosidically linked carbohydrate units.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Disaccharides

Alternative Parents

Substituents

Disaccharide
Ketal
Oxolane
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	-2.7	ALOGPS
logP	-3.2	ChemAxon
logS	0.4	ALOGPS
pKa (Strongest Acidic)	11.79	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	158.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	65.7 m³·mol⁻¹	ChemAxon
Polarizability	29.13 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

9840208

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,4r,5s,6s,7r,10r,11s,12s)-1,7-bis(hydroxymethyl)-2,8,13,14-tetraoxatricyclo[8.2.1.1⁴,⁷]tetradecane-5,6,11,12-tetrol (NP0223053)

MOL for NP0223053 ((1r,4r,5s,6s,7r,10r,11s,12s)-1,7-bis(hydroxymethyl)-2,8,13,14-tetraoxatricyclo[8.2.1.1⁴,⁷]tetradecane-5,6,11,12-tetrol)

3D MOL for NP0223053 ((1r,4r,5s,6s,7r,10r,11s,12s)-1,7-bis(hydroxymethyl)-2,8,13,14-tetraoxatricyclo[8.2.1.1⁴,⁷]tetradecane-5,6,11,12-tetrol)

3D SDF for NP0223053 ((1r,4r,5s,6s,7r,10r,11s,12s)-1,7-bis(hydroxymethyl)-2,8,13,14-tetraoxatricyclo[8.2.1.1⁴,⁷]tetradecane-5,6,11,12-tetrol)

3D-SDF for NP0223053 ((1r,4r,5s,6s,7r,10r,11s,12s)-1,7-bis(hydroxymethyl)-2,8,13,14-tetraoxatricyclo[8.2.1.1⁴,⁷]tetradecane-5,6,11,12-tetrol)

PDB for NP0223053 ((1r,4r,5s,6s,7r,10r,11s,12s)-1,7-bis(hydroxymethyl)-2,8,13,14-tetraoxatricyclo[8.2.1.1⁴,⁷]tetradecane-5,6,11,12-tetrol)

3D PDB for NP0223053 ((1r,4r,5s,6s,7r,10r,11s,12s)-1,7-bis(hydroxymethyl)-2,8,13,14-tetraoxatricyclo[8.2.1.1⁴,⁷]tetradecane-5,6,11,12-tetrol)

SMILES for NP0223053 ((1r,4r,5s,6s,7r,10r,11s,12s)-1,7-bis(hydroxymethyl)-2,8,13,14-tetraoxatricyclo[8.2.1.1⁴,⁷]tetradecane-5,6,11,12-tetrol)

INCHI for NP0223053 ((1r,4r,5s,6s,7r,10r,11s,12s)-1,7-bis(hydroxymethyl)-2,8,13,14-tetraoxatricyclo[8.2.1.1⁴,⁷]tetradecane-5,6,11,12-tetrol)

Structure for NP0223053 ((1r,4r,5s,6s,7r,10r,11s,12s)-1,7-bis(hydroxymethyl)-2,8,13,14-tetraoxatricyclo[8.2.1.1⁴,⁷]tetradecane-5,6,11,12-tetrol)

3D Structure for NP0223053 ((1r,4r,5s,6s,7r,10r,11s,12s)-1,7-bis(hydroxymethyl)-2,8,13,14-tetraoxatricyclo[8.2.1.1⁴,⁷]tetradecane-5,6,11,12-tetrol)