NP-MRD: Showing NP-Card for 2-(Acetylamino)-1,5-anhydro-2-deoxy-3-O-b-D-galactopyranosyl-D-arabino-hex-1-enitol (NP0086932)

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Record Information

Version

2.0

Created at

2022-05-11 16:35:01 UTC

Updated at

2022-05-11 16:35:01 UTC

NP-MRD ID

NP0086932

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(Acetylamino)-1,5-anhydro-2-deoxy-3-O-b-D-galactopyranosyl-D-arabino-hex-1-enitol

Description

2-(Acetylamino)-1,5-anhydro-2-deoxy-3-O-b-D-galactopyranosyl-D-arabino-Hex-1-enitol 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. 2-(Acetylamino)-1,5-anhydro-2-deoxy-3-O-b-D-galactopyranosyl-D-arabino-Hex-1-enitol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231219282D          

 25 26  0  0  1  0            999 V2000
   10.7488  -10.0136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9238  -10.0136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1613   -9.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5113   -9.2991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7488   -8.5846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9238   -8.5846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5113  -10.7281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6863   -9.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5113   -7.8701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1613   -7.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7488   -7.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2240  -11.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3989  -11.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6365  -10.7281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9864  -10.7281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2240  -10.0136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3989  -10.0136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9864  -12.1570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1613  -10.7281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9864   -9.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6365   -9.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2240   -8.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1613  -12.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7488  -12.8715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7488  -11.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  6  0  0  0
  4  8  1  1  0  0  0
  6  9  1  1  0  0  0
  5 10  1  1  0  0  0
 11 10  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  1  0  0  0
 17 20  1  6  0  0  0
 16 21  1  1  0  0  0
 22 21  1  0  0  0  0
  1 19  1  1  0  0  0
 24 23  2  0  0  0  0
 25 23  1  0  0  0  0
 18 23  1  0  0  0  0
M  END

     RDKit          3D

 48 49  0  0  0  0  0  0  0  0999 V2000
   -1.2302   -3.0830    3.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0308   -2.0777    2.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2565   -2.1087    2.8681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3954   -1.1971    1.8212 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9553   -0.1941    1.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2366    0.0581    0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7404    1.0890    0.1207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0713    1.4893   -1.0526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9553    1.4201   -2.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099    1.8309   -3.3691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8353    0.6693   -1.2025 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0339    1.0361   -2.2596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178    0.6823    0.1321 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1597    0.2338   -0.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1609    1.0548    0.3487 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9670    1.5758   -0.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370    0.7124   -1.0981 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3514   -0.2739   -2.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8432    0.4359   -3.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7231   -0.0298   -0.0743 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5124   -1.0374   -0.6405 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8229   -0.5891    0.9920 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0302   -1.5769    0.4007 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9804    0.5618    1.5022 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8804    1.5362    1.9531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389   -3.8943    3.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010   -3.5133    2.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6515   -2.5486    4.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289   -1.2964    1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9594   -0.4916    1.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7415    2.5667   -0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4243    0.4493   -2.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7596    2.1826   -2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4197    2.7593   -3.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1691   -0.3893   -1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2391    0.5079   -3.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1703    1.6888    0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263    1.9696    0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7329    1.3169   -1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4866   -0.8114   -1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0806   -1.0186   -2.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8508   -0.1347   -4.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4352    0.6552    0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2645   -1.2070   -0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4209   -1.0358    1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2401   -2.4733    0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272    0.2192    2.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3384    2.2808    2.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13  5  1  0
 24 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  8 31  1  1
  9 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  6
 12 36  1  0
 13 37  1  1
 15 38  1  1
 17 39  1  6
 18 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  1
 21 44  1  0
 22 45  1  1
 23 46  1  0
 24 47  1  1
 25 48  1  0
M  END


  Mrv0541 02231219282D          

 25 26  0  0  1  0            999 V2000
   10.7488  -10.0136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9238  -10.0136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1613   -9.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5113   -9.2991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7488   -8.5846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9238   -8.5846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5113  -10.7281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6863   -9.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5113   -7.8701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1613   -7.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7488   -7.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2240  -11.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3989  -11.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6365  -10.7281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9864  -10.7281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2240  -10.0136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3989  -10.0136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9864  -12.1570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1613  -10.7281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9864   -9.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6365   -9.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2240   -8.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1613  -12.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7488  -12.8715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7488  -11.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  6  0  0  0
  4  8  1  1  0  0  0
  6  9  1  1  0  0  0
  5 10  1  1  0  0  0
 11 10  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  1  0  0  0
 17 20  1  6  0  0  0
 16 21  1  1  0  0  0
 22 21  1  0  0  0  0
  1 19  1  1  0  0  0
 24 23  2  0  0  0  0
 25 23  1  0  0  0  0
 18 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0086932

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)NC1=CO[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H23NO10/c1-5(18)15-6-4-23-7(2-16)10(20)13(6)25-14-12(22)11(21)9(19)8(3-17)24-14/h4,7-14,16-17,19-22H,2-3H2,1H3,(H,15,18)/t7-,8-,9+,10-,11+,12-,13-,14+/m1/s1

> <INCHI_KEY>
SXLFMZWGFIBWMJ-QTGWYDPFSA-N

> <FORMULA>
C14H23NO10

> <MOLECULAR_WEIGHT>
365.3331

> <EXACT_MASS>
365.132195961

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
33.971164858528816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3S,4R)-3-hydroxy-2-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-yl]acetamide

> <ALOGPS_LOGP>
-2.20

> <JCHEM_LOGP>
-4.8973569370000005

> <ALOGPS_LOGS>
-0.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.742463325766312

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.112655725820758

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810837021616825

> <JCHEM_POLAR_SURFACE_AREA>
178.17

> <JCHEM_REFRACTIVITY>
79.18599999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4H-pyran-3-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      20.065 -18.692   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.524 -18.692   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      20.834 -17.358   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      17.754 -17.358   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.065 -16.025   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.524 -16.025   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      17.754 -20.026   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      16.214 -17.358   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      17.754 -14.691   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      20.834 -14.691   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      20.065 -13.357   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      24.685 -21.359   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.145 -21.359   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      25.455 -20.026   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      22.375 -20.026   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.685 -18.692   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.145 -18.692   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      22.375 -22.693   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0      20.834 -20.026   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      22.375 -17.358   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      25.455 -17.358   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      24.685 -16.025   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      20.834 -22.693   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      20.065 -24.027   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      20.065 -21.359   0.000  0.00  0.00           C+0
CONECT    1    2    3   19                                                  
CONECT    2    1    4    7                                                  
CONECT    3    1    5                                                       
CONECT    4    2    6    8                                                  
CONECT    5    3    6   10                                                  
CONECT    6    4    5    9                                                  
CONECT    7    2                                                            
CONECT    8    4                                                            
CONECT    9    6                                                            
CONECT   10    5   11                                                       
CONECT   11   10                                                            
CONECT   12   13   14                                                       
CONECT   13   12   15   18                                                  
CONECT   14   12   16                                                       
CONECT   15   13   17   19                                                  
CONECT   16   14   17   21                                                  
CONECT   17   15   16   20                                                  
CONECT   18   13   23                                                       
CONECT   19   15    1                                                       
CONECT   20   17                                                            
CONECT   21   16   22                                                       
CONECT   22   21                                                            
CONECT   23   24   25   18                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

View in JSmol

Synonyms

Value	Source
N-[(2R,3S,4R)-3-Hydroxy-2-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-yl]ethanimidate	HMDB

Chemical Formula

C₁₄H₂₃NO₁₀

Average Mass

365.3331 Da

Monoisotopic Mass

365.13220 Da

IUPAC Name

N-[(2R,3S,4R)-3-hydroxy-2-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-yl]acetamide

Traditional Name

N-[(4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4H-pyran-3-yl]acetamide

CAS Registry Number

Not Available

SMILES

CC(=O)NC1=CO[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C14H23NO10/c1-5(18)15-6-4-23-7(2-16)10(20)13(6)25-14-12(22)11(21)9(19)8(3-17)24-14/h4,7-14,16-17,19-22H,2-3H2,1H3,(H,15,18)/t7-,8-,9+,10-,11+,12-,13-,14+/m1/s1

InChI Key

SXLFMZWGFIBWMJ-QTGWYDPFSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

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

O-glycosyl compound
Monosaccharide
Oxane
Acetamide
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Acetal
Carboxylic acid derivative
Polyol
Oxacycle
Organoheterocyclic compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Alcohol
Hydrocarbon derivative
Primary alcohol
Carbonyl group
Organic nitrogen compound
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	-2.2	ALOGPS
logP	-4.9	ChemAxon
logS	-0.45	ALOGPS
pKa (Strongest Acidic)	12.11	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	178.17 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	79.19 m³·mol⁻¹	ChemAxon
Polarizability	33.97 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

HMDB0002278

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB022943

KNApSAcK ID

Not Available

Chemspider ID

17216181

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22833592

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 2-(Acetylamino)-1,5-anhydro-2-deoxy-3-O-b-D-galactopyranosyl-D-arabino-hex-1-enitol (NP0086932)

MOL for NP0086932 (2-(Acetylamino)-1,5-anhydro-2-deoxy-3-O-b-D-galactopyranosyl-D-arabino-hex-1-enitol)

3D MOL for NP0086932 (2-(Acetylamino)-1,5-anhydro-2-deoxy-3-O-b-D-galactopyranosyl-D-arabino-hex-1-enitol)

3D SDF for NP0086932 (2-(Acetylamino)-1,5-anhydro-2-deoxy-3-O-b-D-galactopyranosyl-D-arabino-hex-1-enitol)

3D-SDF for NP0086932 (2-(Acetylamino)-1,5-anhydro-2-deoxy-3-O-b-D-galactopyranosyl-D-arabino-hex-1-enitol)

PDB for NP0086932 (2-(Acetylamino)-1,5-anhydro-2-deoxy-3-O-b-D-galactopyranosyl-D-arabino-hex-1-enitol)

3D PDB for NP0086932 (2-(Acetylamino)-1,5-anhydro-2-deoxy-3-O-b-D-galactopyranosyl-D-arabino-hex-1-enitol)

SMILES for NP0086932 (2-(Acetylamino)-1,5-anhydro-2-deoxy-3-O-b-D-galactopyranosyl-D-arabino-hex-1-enitol)

INCHI for NP0086932 (2-(Acetylamino)-1,5-anhydro-2-deoxy-3-O-b-D-galactopyranosyl-D-arabino-hex-1-enitol)

Structure for NP0086932 (2-(Acetylamino)-1,5-anhydro-2-deoxy-3-O-b-D-galactopyranosyl-D-arabino-hex-1-enitol)

3D Structure for NP0086932 (2-(Acetylamino)-1,5-anhydro-2-deoxy-3-O-b-D-galactopyranosyl-D-arabino-hex-1-enitol)