NP-MRD: Showing NP-Card for celeroside C (NP0030936)

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Record Information

Version

2.0

Created at

2021-06-19 22:09:27 UTC

Updated at

2021-06-29 23:59:13 UTC

NP-MRD ID

NP0030936

Secondary Accession Numbers

None

Natural Product Identification

Common Name

celeroside C

Provided By

JEOL Database JEOL Logo

Description

celeroside C is found in Apium graveolens L. celeroside C was first documented in 2003 (Kitajima, J., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100093D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202100093D          

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    1.6978   -0.0842    1.8185 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.0902   -2.2179    1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5088   -1.7814    2.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007    0.5243    1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 26  1  0  0  0  0
 26 17  1  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7 29  1  0  0  0  0
 22 23  1  0  0  0  0
 19 20  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7  8  1  1  0  0  0
 13 12  1  0  0  0  0
 20 21  1  0  0  0  0
  5  6  1  0  0  0  0
 13 16  1  6  0  0  0
 17 18  1  0  0  0  0
 13 14  1  0  0  0  0
 18 19  1  0  0  0  0
 13 15  1  0  0  0  0
 19 22  1  0  0  0  0
  2  1  2  3  0  0  0
 22 24  1  0  0  0  0
  8  9  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 17 16  1  0  0  0  0
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  9 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030936

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C(=C([H])[H])[C@]3([H])C2([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O8/c1-11-4-5-15(24)21(10-23)7-6-12(8-13(11)21)20(2,3)29-19-18(27)17(26)16(25)14(9-22)28-19/h12-19,22-27H,1,4-10H2,2-3H3/t12-,13-,14+,15+,16+,17-,18+,19-,21-/m0/s1

> <INCHI_KEY>
BYHLWAMJPOIZOR-UVKKDXRISA-N

> <FORMULA>
C21H36O8

> <MOLECULAR_WEIGHT>
416.511

> <EXACT_MASS>
416.241018119

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
43.76697925754924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-({2-[(2S,4aR,5R,8aS)-5-hydroxy-4a-(hydroxymethyl)-8-methylidene-decahydronaphthalen-2-yl]propan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-0.750689951333332

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.179172516105375

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.207746286441203

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7932683938115312

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
104.065

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-({2-[(2S,4aR,5R,8aS)-5-hydroxy-4a-(hydroxymethyl)-8-methylidene-octahydronaphthalen-2-yl]propan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 65 67  0  0  0  0  0  0  0  0999 V2000
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  2  1  2  3
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  1 30  1  0
  1 31  1  0
  9 40  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       2.409  -0.450   4.243  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.190   0.357   3.192  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.429   1.848   3.292  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.380   2.331   2.200  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.963   1.851   0.804  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.962   2.261  -0.135  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.737   0.307   0.723  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.089  -0.446   0.921  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.018  -0.181  -0.128  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.146  -0.041  -0.671  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.685  -1.495  -0.784  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.679  -1.935   0.304  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.814  -1.485   0.041  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.288  -2.018  -1.327  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.732  -2.076   1.132  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.860  -0.056   0.114  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.062   0.609  -0.281  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.090   0.782  -1.696  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.265   1.471  -2.140  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.281   1.503  -3.674  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.518   1.991  -4.183  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.296   2.893  -1.555  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.478   3.595  -1.954  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.236   2.815  -0.029  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.151   4.146   0.504  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.035   1.985   0.416  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.071   1.854   1.847  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.242  -1.553   1.697  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.698  -0.084   1.819  0.00  0.00           C+0
HETATM   30  H   UNK     0       2.763  -0.058   5.193  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.253  -1.523   4.199  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.466   2.365   3.193  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.835   2.126   4.271  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.405   2.007   2.421  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.422   3.427   2.210  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.033   2.364   0.523  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.979   3.235  -0.134  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.954  -1.530   0.949  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.577  -0.173   1.861  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.932   0.776  -0.333  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.301   0.622  -0.893  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.880   0.155  -1.462  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.287  -1.668  -1.788  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.564  -2.148  -0.720  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.664  -3.035   0.274  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.816  -1.486  -2.158  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.368  -1.884  -1.457  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.081  -3.089  -1.431  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.534  -3.141   1.290  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.791  -1.983   0.864  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.619  -1.545   2.083  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.937   0.042   0.054  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.158   0.920  -1.812  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.468   2.128  -4.062  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.123   0.496  -4.074  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.758   2.777  -3.646  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.439   3.473  -1.921  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.503   4.392  -1.383  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.167   2.395   0.370  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.952   4.027   1.455  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.105   2.517   0.179  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.371   1.208   2.068  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.090  -2.218   1.906  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.509  -1.781   2.478  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.801   0.524   1.654  0.00  0.00           H+0
CONECT    1    2   30   31                                                  
CONECT    2   29    3    1                                                  
CONECT    3    2    4   32   33                                             
CONECT    4    3    5   34   35                                             
CONECT    5    4    7    6   36                                             
CONECT    6    5   37                                                       
CONECT    7    5   29   10    8                                             
CONECT    8    7    9   38   39                                             
CONECT    9    8   40                                                       
CONECT   10    7   11   41   42                                             
CONECT   11   10   12   43   44                                             
CONECT   12   28   11   13   45                                             
CONECT   13   12   16   14   15                                             
CONECT   14   13   46   47   48                                             
CONECT   15   13   49   50   51                                             
CONECT   16   13   17                                                       
CONECT   17   26   18   16   52                                             
CONECT   18   17   19                                                       
CONECT   19   20   18   22   53                                             
CONECT   20   19   21   54   55                                             
CONECT   21   20   56                                                       
CONECT   22   23   19   24   57                                             
CONECT   23   22   58                                                       
CONECT   24   26   22   25   59                                             
CONECT   25   24   60                                                       
CONECT   26   24   17   27   61                                             
CONECT   27   26   62                                                       
CONECT   28   12   29   63   64                                             
CONECT   29    2    7   28   65                                             
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    3                                                            
CONECT   33    3                                                            
CONECT   34    4                                                            
CONECT   35    4                                                            
CONECT   36    5                                                            
CONECT   37    6                                                            
CONECT   38    8                                                            
CONECT   39    8                                                            
CONECT   40    9                                                            
CONECT   41   10                                                            
CONECT   42   10                                                            
CONECT   43   11                                                            
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   14                                                            
CONECT   47   14                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   15                                                            
CONECT   51   15                                                            
CONECT   52   17                                                            
CONECT   53   19                                                            
CONECT   54   20                                                            
CONECT   55   20                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   23                                                            
CONECT   59   24                                                            
CONECT   60   25                                                            
CONECT   61   26                                                            
CONECT   62   27                                                            
CONECT   63   28                                                            
CONECT   64   28                                                            
CONECT   65   29                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  134    0
END

RDKit          3D

65 67  0  0  0  0  0  0  0  0999 V2000
    2.4091   -0.4501    4.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1899    0.3574    3.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    1.8477    3.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3800    2.3308    2.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9626    1.8514    0.8037 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9624    2.2608   -0.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7367    0.3067    0.7229 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0893   -0.4460    0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181   -0.1805   -0.1276 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459   -0.0407   -0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6845   -1.4946   -0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6789   -1.9352    0.3035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8144   -1.4854    0.0405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2881   -2.0181   -1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7323   -2.0761    1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2807    1.5033   -3.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5179    1.9907   -4.1830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2959    2.8927   -1.5552 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4780    3.5954   -1.9542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2356    2.8151   -0.0293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1511    4.1458    0.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350    1.9847    0.4164 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0710    1.8544    1.8471 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418   -1.5533    1.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6978   -0.0842    1.8185 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7631   -0.0583    5.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530   -1.5228    4.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660    2.3650    3.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346    2.1262    4.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4051    2.0073    2.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4222    3.4274    2.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0326    2.3637    0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9786    3.2354   -0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9543   -1.5300    0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5765   -0.1728    1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9318    0.7759   -0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009    0.6215   -0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    0.1553   -1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2873   -1.6682   -1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5641   -2.1478   -0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6636   -3.0352    0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8160   -1.4859   -2.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3681   -1.8838   -1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0807   -3.0886   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5336   -3.1414    1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7905   -1.9832    0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194   -1.5449    2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9372    0.0421    0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1576    0.9197   -1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683    2.1277   -4.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1227    0.4962   -4.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7580    2.7767   -3.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4391    3.4728   -1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5030    4.3920   -1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1674    2.3954    0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9523    4.0267    1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1049    2.5165    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3707    1.2085    2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0902   -2.2179    1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5088   -1.7814    2.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007    0.5243    1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 26  1  0
 26 17  1  0
 29  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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  7 29  1  0
 22 23  1  0
 19 20  1  0
 12 28  1  0
 28 29  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
  7  8  1  1
 13 12  1  0
 20 21  1  0
  5  6  1  0
 13 16  1  6
 17 18  1  0
 13 14  1  0
 18 19  1  0
 13 15  1  0
 19 22  1  0
  2  1  2  3
 22 24  1  0
  8  9  1  0
 24 25  1  0
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 17 16  1  0
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 22 57  1  6
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 29 65  1  6
  4 34  1  0
  4 35  1  0
  3 32  1  0
  3 33  1  0
  5 36  1  6
  8 38  1  0
  8 39  1  0
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 11 44  1  0
 28 63  1  0
 28 64  1  0
 10 41  1  0
 10 42  1  0
  6 37  1  0
 14 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 15 51  1  0
  1 30  1  0
  1 31  1  0
  9 40  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₆O₈

Average Mass

416.5110 Da

Monoisotopic Mass

416.24102 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-({2-[(2S,4aR,5R,8aS)-5-hydroxy-4a-(hydroxymethyl)-8-methylidene-decahydronaphthalen-2-yl]propan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2S,3R,4S,5S,6R)-2-({2-[(2S,4aR,5R,8aS)-5-hydroxy-4a-(hydroxymethyl)-8-methylidene-octahydronaphthalen-2-yl]propan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C(=C([H])[H])[C@]3([H])C2([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C21H36O8/c1-11-4-5-15(24)21(10-23)7-6-12(8-13(11)21)20(2,3)29-19-18(27)17(26)16(25)14(9-22)28-19/h12-19,22-27H,1,4-10H2,2-3H3/t12-,13-,14+,15+,16+,17-,18+,19-,21-/m0/s1

InChI Key

BYHLWAMJPOIZOR-UVKKDXRISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Apium graveolens	JEOL database	Kitajima, J., et al, Phytochemistry 64, 1003 (2003)

Chemical Taxonomy

Classification

Not classified

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	-0.55	ALOGPS
logP	-0.75	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	139.84 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	104.06 m³·mol⁻¹	ChemAxon
Polarizability	43.77 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

Not Available

References

General References

Kitajima, J., et al. (2003). Kitajima, J., et al, Phytochemistry 64, 1003 (2003) . Phytochem..

Showing NP-Card for celeroside C (NP0030936)

MOL for NP0030936 (celeroside C)

3D MOL for NP0030936 (celeroside C)

3D SDF for NP0030936 (celeroside C)

3D-SDF for NP0030936 (celeroside C)

PDB for NP0030936 (celeroside C)

3D PDB for NP0030936 (celeroside C)

SMILES for NP0030936 (celeroside C)

INCHI for NP0030936 (celeroside C)

Structure for NP0030936 (celeroside C)

3D Structure for NP0030936 (celeroside C)