NP-MRD: Showing NP-Card for specphenoside A (NP0042435)

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Record Information

Version

2.0

Created at

2021-06-21 00:06:01 UTC

Updated at

2021-06-30 00:17:31 UTC

NP-MRD ID

NP0042435

Secondary Accession Numbers

None

Natural Product Identification

Common Name

specphenoside A

Provided By

JEOL Database JEOL Logo

Description

Specphenoside A belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. specphenoside A is found in Chaenomeles speciosa (Sweet) Nakai. specphenoside A was first documented in 2013 (Huang, G.-H., et al.). Based on a literature review very few articles have been published on Specphenoside A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102063D          

 47 48  0  0  0  0            999 V2000
   -3.2785    3.1315   -3.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596    2.7702   -2.4414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475    1.5001   -1.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5756    0.5314   -2.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7008   -0.7413   -1.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6036   -1.7355   -2.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0864   -1.4715   -3.7025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8807   -3.0524   -1.8998 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9860   -3.8315   -2.5998 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5450   -4.2849   -3.8742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9876   -1.0419   -0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1586   -0.0791   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3172    1.3413   -0.4131 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1289    0.4177    0.5010 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5272   -0.8801    0.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853    2.7643   -0.4189 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2107    2.7893   -0.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892    3.6673   -1.2670 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4645    5.0199   -1.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343    3.5839   -0.8119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2570    4.3679   -1.7214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0211    4.1671   -3.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3593    3.0874   -3.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
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  4 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
M  END

     RDKit          3D

 47 48  0  0  0  0  0  0  0  0999 V2000
   -3.2785    3.1315   -3.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596    2.7702   -2.4414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475    1.5001   -1.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5756    0.5314   -2.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7008   -0.7413   -1.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6036   -1.7355   -2.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9860   -3.8315   -2.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4645    5.0199   -1.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0211    4.1671   -3.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3593    3.0874   -3.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212102063D          

 47 48  0  0  0  0            999 V2000
   -3.2785    3.1315   -3.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596    2.7702   -2.4414 O   0  0  0  0  0  0  0  0  0  0  0  0
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 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 17 38  1  6  0  0  0
 19 41  1  0  0  0  0
 12 36  1  0  0  0  0
 11 35  1  0  0  0  0
  4 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042435

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C([H])([H])C(=O)C1=C([H])C([H])=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C(OC([H])([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H22O9/c1-23-11-6-8(9(19)4-5-17)2-3-10(11)24-16-15(22)14(21)13(20)12(7-18)25-16/h2-3,6,12-18,20-22H,4-5,7H2,1H3/t12-,13-,14+,15-,16-/m1/s1

> <INCHI_KEY>
RCDBZCWAJQEQBD-IBEHDNSVSA-N

> <FORMULA>
C16H22O9

> <MOLECULAR_WEIGHT>
358.343

> <EXACT_MASS>
358.126382288

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
35.53585468040781

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-1-(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propan-1-one

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-1.7786466556666656

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.189487692740311

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.199268696717189

> <JCHEM_PKA_STRONGEST_BASIC>
-2.446378838734267

> <JCHEM_POLAR_SURFACE_AREA>
145.91000000000003

> <JCHEM_REFRACTIVITY>
83.45090000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-1-(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 48  0  0  0  0  0  0  0  0999 V2000
   -3.2785    3.1315   -3.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596    2.7702   -2.4414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475    1.5001   -1.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5756    0.5314   -2.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7008   -0.7413   -1.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6036   -1.7355   -2.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0864   -1.4715   -3.7025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8807   -3.0524   -1.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9860   -3.8315   -2.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5450   -4.2849   -3.8742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9876   -1.0419   -0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1586   -0.0791   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322    1.1722   -0.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353    2.1039   -0.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0846    2.1098   -0.7638 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9593    1.3387    0.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3172    1.3413   -0.4131 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1289    0.4177    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5272   -0.8801    0.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853    2.7643   -0.4189 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2107    2.7893   -0.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892    3.6673   -1.2670 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4645    5.0199   -1.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343    3.5839   -0.8119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2570    4.3679   -1.7214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0211    4.1671   -3.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3593    3.0874   -3.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9828    2.5074   -4.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1422    0.7399   -3.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9558   -3.6392   -1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1966   -2.8476   -0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8921   -3.2312   -2.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2482   -4.7151   -2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4285   -3.4791   -4.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0547   -2.0139   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6096   -0.3009    0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810    1.6907   -1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245    0.9088   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1331    0.7862    1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1618    0.3119    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5797   -0.7214    0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356    3.1611    0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4178    3.7375   -1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0759    3.3998   -2.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611    5.5650   -1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4225    4.0498    0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1834    4.0618   -1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 24  1  0
 24 22  1  0
 12 11  1  0
 22 20  1  0
 11  5  2  0
 20 17  1  0
  5  4  1  0
 17 16  1  0
  4  3  2  0
 16 15  1  0
  3 13  1  0
 13 12  2  0
  5  6  1  0
 20 21  1  0
  6  8  1  0
 22 23  1  0
  6  7  2  0
 24 25  1  0
  8  9  1  0
  9 10  1  0
 13 14  1  0
  3  2  1  0
 18 19  1  0
  2  1  1  0
 17 18  1  0
 15 14  1  0
 15 37  1  6
 20 42  1  1
 21 43  1  0
 22 44  1  6
 23 45  1  0
 24 46  1  1
 25 47  1  0
 18 39  1  0
 18 40  1  0
 17 38  1  6
 19 41  1  0
 12 36  1  0
 11 35  1  0
  4 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.279   3.131  -3.617  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.560   2.770  -2.441  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.748   1.500  -1.962  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.576   0.531  -2.532  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.701  -0.741  -1.944  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.604  -1.736  -2.601  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.086  -1.472  -3.703  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.881  -3.052  -1.900  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.986  -3.832  -2.600  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.545  -4.285  -3.874  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.988  -1.042  -0.777  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.159  -0.079  -0.201  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.032   1.172  -0.802  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.235   2.104  -0.190  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.085   2.110  -0.764  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.959   1.339   0.069  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.317   1.341  -0.413  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.129   0.418   0.501  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.527  -0.880   0.519  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.885   2.764  -0.419  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.211   2.789  -0.949  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.989   3.667  -1.267  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.465   5.020  -1.172  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.534   3.584  -0.812  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.257   4.368  -1.721  0.00  0.00           O+0
HETATM   26  H   UNK     0      -3.021   4.167  -3.859  0.00  0.00           H+0
HETATM   27  H   UNK     0      -4.359   3.087  -3.447  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.983   2.507  -4.466  0.00  0.00           H+0
HETATM   29  H   UNK     0      -4.142   0.740  -3.436  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.956  -3.639  -1.901  0.00  0.00           H+0
HETATM   31  H   UNK     0      -5.197  -2.848  -0.872  0.00  0.00           H+0
HETATM   32  H   UNK     0      -6.892  -3.231  -2.734  0.00  0.00           H+0
HETATM   33  H   UNK     0      -6.248  -4.715  -2.010  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.428  -3.479  -4.419  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.055  -2.014  -0.297  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.610  -0.301   0.711  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.081   1.691  -1.781  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.325   0.909  -1.423  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.133   0.786   1.532  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.162   0.312   0.158  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.580  -0.721   0.692  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.936   3.161   0.603  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.418   3.737  -1.081  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.076   3.400  -2.328  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.761   5.565  -1.582  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.423   4.050   0.175  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.183   4.062  -1.616  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    3    1                                                       
CONECT    3    4   13    2                                                  
CONECT    4    5    3   29                                                  
CONECT    5   11    4    6                                                  
CONECT    6    5    8    7                                                  
CONECT    7    6                                                            
CONECT    8    6    9   30   31                                             
CONECT    9    8   10   32   33                                             
CONECT   10    9   34                                                       
CONECT   11   12    5   35                                                  
CONECT   12   11   13   36                                                  
CONECT   13    3   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   24   16   14   37                                             
CONECT   16   17   15                                                       
CONECT   17   20   16   18   38                                             
CONECT   18   19   17   39   40                                             
CONECT   19   18   41                                                       
CONECT   20   22   17   21   42                                             
CONECT   21   20   43                                                       
CONECT   22   24   20   23   44                                             
CONECT   23   22   45                                                       
CONECT   24   15   22   25   46                                             
CONECT   25   24   47                                                       
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    4                                                            
CONECT   30    8                                                            
CONECT   31    8                                                            
CONECT   32    9                                                            
CONECT   33    9                                                            
CONECT   34   10                                                            
CONECT   35   11                                                            
CONECT   36   12                                                            
CONECT   37   15                                                            
CONECT   38   17                                                            
CONECT   39   18                                                            
CONECT   40   18                                                            
CONECT   41   19                                                            
CONECT   42   20                                                            
CONECT   43   21                                                            
CONECT   44   22                                                            
CONECT   45   23                                                            
CONECT   46   24                                                            
CONECT   47   25                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   96    0
END

RDKit          3D

47 48  0  0  0  0  0  0  0  0999 V2000
   -3.2785    3.1315   -3.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596    2.7702   -2.4414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475    1.5001   -1.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5756    0.5314   -2.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7008   -0.7413   -1.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6036   -1.7355   -2.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0864   -1.4715   -3.7025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8807   -3.0524   -1.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9860   -3.8315   -2.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5450   -4.2849   -3.8742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9876   -1.0419   -0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1586   -0.0791   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322    1.1722   -0.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353    2.1039   -0.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0846    2.1098   -0.7638 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9593    1.3387    0.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3172    1.3413   -0.4131 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1289    0.4177    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5272   -0.8801    0.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853    2.7643   -0.4189 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2107    2.7893   -0.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892    3.6673   -1.2670 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4645    5.0199   -1.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343    3.5839   -0.8119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2570    4.3679   -1.7214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0211    4.1671   -3.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3593    3.0874   -3.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9828    2.5074   -4.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1422    0.7399   -3.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9558   -3.6392   -1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1966   -2.8476   -0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8921   -3.2312   -2.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2482   -4.7151   -2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4285   -3.4791   -4.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0547   -2.0139   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6096   -0.3009    0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810    1.6907   -1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245    0.9088   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1331    0.7862    1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1618    0.3119    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5797   -0.7214    0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356    3.1611    0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4178    3.7375   -1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0759    3.3998   -2.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611    5.5650   -1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4225    4.0498    0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1834    4.0618   -1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 24  1  0
 24 22  1  0
 12 11  1  0
 22 20  1  0
 11  5  2  0
 20 17  1  0
  5  4  1  0
 17 16  1  0
  4  3  2  0
 16 15  1  0
  3 13  1  0
 13 12  2  0
  5  6  1  0
 20 21  1  0
  6  8  1  0
 22 23  1  0
  6  7  2  0
 24 25  1  0
  8  9  1  0
  9 10  1  0
 13 14  1  0
  3  2  1  0
 18 19  1  0
  2  1  1  0
 17 18  1  0
 15 14  1  0
 15 37  1  6
 20 42  1  1
 21 43  1  0
 22 44  1  6
 23 45  1  0
 24 46  1  1
 25 47  1  0
 18 39  1  0
 18 40  1  0
 17 38  1  6
 19 41  1  0
 12 36  1  0
 11 35  1  0
  4 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₂₂O₉

Average Mass

358.3430 Da

Monoisotopic Mass

358.12638 Da

IUPAC Name

3-hydroxy-1-(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propan-1-one

Traditional Name

3-hydroxy-1-(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propan-1-one

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C([H])([H])C(=O)C1=C([H])C([H])=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C(OC([H])([H])[H])=C1[H]

InChI Identifier

InChI=1S/C16H22O9/c1-23-11-6-8(9(19)4-5-17)2-3-10(11)24-16-15(22)14(21)13(20)12(7-18)25-16/h2-3,6,12-18,20-22H,4-5,7H2,1H3/t12-,13-,14+,15-,16-/m1/s1

InChI Key

RCDBZCWAJQEQBD-IBEHDNSVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Chaenomeles speciosa	JEOL database	Huang, G.-H., et al, Phytochem. Lett. 6, 526 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Alkyl-phenylketone
Hexose monosaccharide
O-glycosyl compound
Phenylketone
Anisole
Benzoyl
Phenoxy compound
Phenol ether
Aryl ketone
Aryl alkyl ketone
Methoxybenzene
Alkyl aryl ether
Oxane
Monocyclic benzene moiety
Monosaccharide
Beta-hydroxy ketone
Benzenoid
Secondary alcohol
Ketone
Oxacycle
Polyol
Organoheterocyclic compound
Ether
Acetal
Hydrocarbon derivative
Alcohol
Aldehyde
Organic oxide
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	-0.97	ALOGPS
logP	-1.8	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	83.45 m³·mol⁻¹	ChemAxon
Polarizability	35.54 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72736515

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Huang, G.-H., et al. (2013). Huang, G.-H., et al, Phytochem. Lett. 6, 526 (2013). Phytochem..

Showing NP-Card for specphenoside A (NP0042435)

MOL for NP0042435 (specphenoside A)

3D MOL for NP0042435 (specphenoside A)

3D SDF for NP0042435 (specphenoside A)

3D-SDF for NP0042435 (specphenoside A)

PDB for NP0042435 (specphenoside A)

3D PDB for NP0042435 (specphenoside A)

SMILES for NP0042435 (specphenoside A)

INCHI for NP0042435 (specphenoside A)

Structure for NP0042435 (specphenoside A)

3D Structure for NP0042435 (specphenoside A)