Hmdb loader

Showing metabocard for Betadex (HMDB0029926)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:33:35 UTC
Update Date2022-03-07 02:52:21 UTC
HMDB IDHMDB0029926
Secondary Accession Numbers
  • HMDB29926
Metabolite Identification
Common NameBetadex
Descriptionbeta-CYCLODEXTRIN, also known as b-cyclodextrin or cycloheptaamylose, belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Based on a literature review a significant number of articles have been published on beta-CYCLODEXTRIN.
Structure
Data?1563861912
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029926 (Betadex)


  Mrv0541 05061304552D          

 77 84  0  0  0  0            999 V2000
   10.6717    2.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2459    1.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2981    1.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2950    2.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9919    4.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0296    1.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0029926 (Betadex)

HMDB0029926
     RDKit          3D
Betadex
147154  0  0  0  0  0  0  0  0999 V2000
    3.3185    5.7434    3.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173    5.7684    1.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0288    4.3173    1.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798    3.6449    1.4863 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    3.2540    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5966    1.9909    0.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6999    1.1130   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6264    0.0972    0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8241    0.2572    1.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0029926 (Betadex)


  Mrv0541 05061304552D          

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 77 35  1  0  0  0  0
 77 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029926

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O

> <INCHI_IDENTIFIER>
InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2

> <INCHI_KEY>
WHGYBXFWUBPSRW-UHFFFAOYSA-N

> <FORMULA>
C42H70O35

> <MOLECULAR_WEIGHT>
1134.9842

> <EXACT_MASS>
1134.36976401

> <JCHEM_ACCEPTOR_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
104.87950154810552

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
21

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2³,⁶.2⁸,¹¹.2¹³,¹⁶.2¹⁸,²¹.2²³,²⁶.2²⁸,³¹]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol

> <ALOGPS_LOGP>
-2.27

> <JCHEM_LOGP>
-12.395849519666665

> <ALOGPS_LOGS>
-0.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.880054935891852

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.512279465576537

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6854877292317454

> <JCHEM_POLAR_SURFACE_AREA>
554.0500000000003

> <JCHEM_REFRACTIVITY>
226.89310000000026

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.10e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclo-hepta-amylose

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0029926 (Betadex)

HMDB0029926
     RDKit          3D
Betadex
147154  0  0  0  0  0  0  0  0999 V2000
    3.3185    5.7434    3.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173    5.7684    1.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0288    4.3173    1.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798    3.6449    1.4863 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    3.2540    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5966    1.9909    0.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6999    1.1130   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6264    0.0972    0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8241    0.2572    1.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9839   -0.1021    1.2269 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5949   -1.2115    0.5891 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0253   -1.4941   -0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1509   -2.8742   -0.8492 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9738   -3.5534   -0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361   -5.0006   -0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2287   -5.0309    0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0409   -5.2021   -0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6153    6.0978    0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4915    8.4310    0.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4050    6.0649   -0.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3322    4.8895    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5626    5.0840   -0.4805 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274    4.1509   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3635    4.1340   -1.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8785    1.9724   -2.1035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0988   -1.6731   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5628   -1.0436   -2.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0353   -1.4307   -2.1209 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 43 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 47 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 40 58  1  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
 33 62  1  0
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 62 64  1  0
 64 65  1  0
 26 66  1  0
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 66 68  1  0
 68 69  1  0
 19 70  1  0
 70 71  1  0
 70 72  1  0
 72 73  1  0
 12 74  1  0
 74 75  1  0
 74 76  1  0
 76 77  1  0
 49  3  1  0
 52  5  1  0
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 72 14  1  0
 68 21  1  0
 64 28  1  0
 60 35  1  0
 56 42  1  0
  1 78  1  0
  2 79  1  0
  2 80  1  0
  3 81  1  0
  5 82  1  0
  7 83  1  0
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 37110  1  0
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 40112  1  0
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 60130  1  0
 61131  1  0
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 69139  1  0
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 71141  1  0
 72142  1  0
 73143  1  0
 74144  1  0
 75145  1  0
 76146  1  0
 77147  1  0
M  END
Download

PDB for HMDB0029926 (Betadex)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      19.920   4.435   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.259   1.907   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.603   8.093   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.623   2.412   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.466  15.021   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.751   5.569   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.052   9.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.589   3.086   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.621   0.544   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.075   7.774   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.159   2.061   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.678  13.530   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.563   6.495   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.035  10.507   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.767   1.599   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.595   8.549   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.816  -2.086   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.713  11.076   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.224   0.269   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.718  12.792   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.956   6.890   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.915   0.331   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.056   7.093   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.294  -2.211   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.108  10.526   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.178   1.381   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.035  13.565   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.173   8.402   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.127   3.008   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.518  -0.708   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      22.095   8.927   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.740   0.579   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.447  12.593   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.144   5.898   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.683  11.245   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.370   0.441   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      23.007   5.954   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.416  -0.935   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      20.341  11.452   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.628   2.862   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.380  12.796   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.612   8.973   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      18.418   4.531   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      16.397   3.142   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      18.591   6.977   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      14.051   3.856   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      19.650  15.951   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      13.146   6.135   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      14.364   8.263   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      24.267   1.475   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      24.628   9.645   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      17.654  -3.337   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      16.546  10.125   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       9.769  -1.167   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      10.420  13.555   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       6.550   6.351   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      22.576  -1.022   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      25.526   6.766   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      14.648  -3.572   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      19.310   9.033   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       7.712   1.037   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      13.027  15.071   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       6.990   9.334   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      19.741   1.848   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      21.514   6.339   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      15.124   0.434   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      20.104  12.983   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      11.141   3.162   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      14.336  11.255   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      10.790   7.978   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      22.883   4.379   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      19.062  -0.444   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      21.495  10.373   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      12.909  -0.463   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      15.943  13.025   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       9.057   4.335   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      10.407  10.338   0.000  0.00  0.00           O+0
CONECT    1    8   43                                                       
CONECT    2    9   44                                                       
CONECT    3   10   45                                                       
CONECT    4   11   46                                                       
CONECT    5   12   47                                                       
CONECT    6   13   48                                                       
CONECT    7   14   49                                                       
CONECT    8    1   29   64                                                  
CONECT    9    2   30   66                                                  
CONECT   10    3   31   65                                                  
CONECT   11    4   32   68                                                  
CONECT   12    5   33   67                                                  
CONECT   13    6   34   70                                                  
CONECT   14    7   35   69                                                  
CONECT   15   22   29   50                                                  
CONECT   16   23   31   51                                                  
CONECT   17   24   30   52                                                  
CONECT   18   25   33   53                                                  
CONECT   19   26   32   54                                                  
CONECT   20   27   35   55                                                  
CONECT   21   28   34   56                                                  
CONECT   22   15   36   57                                                  
CONECT   23   16   37   58                                                  
CONECT   24   17   38   59                                                  
CONECT   25   18   39   60                                                  
CONECT   26   19   40   61                                                  
CONECT   27   20   41   62                                                  
CONECT   28   21   42   63                                                  
CONECT   29    8   15   71                                                  
CONECT   30    9   17   72                                                  
CONECT   31   10   16   73                                                  
CONECT   32   11   19   74                                                  
CONECT   33   12   18   75                                                  
CONECT   34   13   21   76                                                  
CONECT   35   14   20   77                                                  
CONECT   36   22   64   72                                                  
CONECT   37   23   65   71                                                  
CONECT   38   24   66   74                                                  
CONECT   39   25   67   73                                                  
CONECT   40   26   68   76                                                  
CONECT   41   27   69   75                                                  
CONECT   42   28   70   77                                                  
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    3                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    6                                                            
CONECT   49    7                                                            
CONECT   50   15                                                            
CONECT   51   16                                                            
CONECT   52   17                                                            
CONECT   53   18                                                            
CONECT   54   19                                                            
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    8   36                                                       
CONECT   65   10   37                                                       
CONECT   66    9   38                                                       
CONECT   67   12   39                                                       
CONECT   68   11   40                                                       
CONECT   69   14   41                                                       
CONECT   70   13   42                                                       
CONECT   71   29   37                                                       
CONECT   72   30   36                                                       
CONECT   73   31   39                                                       
CONECT   74   32   38                                                       
CONECT   75   33   41                                                       
CONECT   76   34   40                                                       
CONECT   77   35   42                                                       
MASTER        0    0    0    0    0    0    0    0   77    0  168    0
END
Download

3D PDB for HMDB0029926 (Betadex)

COMPND    HMDB0242513
HETATM    1  O1  UNL     1       0.424   6.763   2.198  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.911   6.622   1.857  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.157   5.225   1.307  1.00  0.00           C  
HETATM    4  O2  UNL     1      -2.479   5.041   0.954  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.643   4.640  -0.368  1.00  0.00           C  
HETATM    6  O3  UNL     1      -3.981   4.628  -0.663  1.00  0.00           O  
HETATM    7  C4  UNL     1      -4.626   3.434  -0.439  1.00  0.00           C  
HETATM    8  C5  UNL     1      -4.240   2.328  -1.354  1.00  0.00           C  
HETATM    9  C6  UNL     1      -4.801   2.544  -2.762  1.00  0.00           C  
HETATM   10  O4  UNL     1      -6.187   2.540  -2.776  1.00  0.00           O  
HETATM   11  O5  UNL     1      -4.673   1.105  -0.869  1.00  0.00           O  
HETATM   12  C7  UNL     1      -5.777   1.195  -0.065  1.00  0.00           C  
HETATM   13  O6  UNL     1      -6.377  -0.043   0.171  1.00  0.00           O  
HETATM   14  C8  UNL     1      -5.525  -1.109   0.039  1.00  0.00           C  
HETATM   15  C9  UNL     1      -5.320  -1.790   1.380  1.00  0.00           C  
HETATM   16  C10 UNL     1      -6.630  -2.161   2.018  1.00  0.00           C  
HETATM   17  O7  UNL     1      -7.482  -1.070   2.153  1.00  0.00           O  
HETATM   18  O8  UNL     1      -4.542  -2.922   1.285  1.00  0.00           O  
HETATM   19  C11 UNL     1      -4.159  -3.255   0.011  1.00  0.00           C  
HETATM   20  O9  UNL     1      -3.384  -4.420   0.097  1.00  0.00           O  
HETATM   21  C12 UNL     1      -2.081  -4.166  -0.243  1.00  0.00           C  
HETATM   22  C13 UNL     1      -1.349  -5.492  -0.380  1.00  0.00           C  
HETATM   23  C14 UNL     1      -1.590  -6.090  -1.767  1.00  0.00           C  
HETATM   24  O10 UNL     1      -0.897  -7.298  -1.793  1.00  0.00           O  
HETATM   25  O11 UNL     1      -0.007  -5.277  -0.150  1.00  0.00           O  
HETATM   26  C15 UNL     1       0.456  -4.106  -0.736  1.00  0.00           C  
HETATM   27  O12 UNL     1       1.827  -4.036  -0.740  1.00  0.00           O  
HETATM   28  C16 UNL     1       2.472  -5.141  -0.242  1.00  0.00           C  
HETATM   29  C17 UNL     1       3.194  -4.753   1.012  1.00  0.00           C  
HETATM   30  C18 UNL     1       3.933  -5.924   1.629  1.00  0.00           C  
HETATM   31  O13 UNL     1       2.995  -6.947   1.788  1.00  0.00           O  
HETATM   32  O14 UNL     1       4.008  -3.657   0.795  1.00  0.00           O  
HETATM   33  C19 UNL     1       4.963  -3.877  -0.180  1.00  0.00           C  
HETATM   34  O15 UNL     1       5.724  -2.718  -0.302  1.00  0.00           O  
HETATM   35  C20 UNL     1       4.992  -1.571   0.021  1.00  0.00           C  
HETATM   36  C21 UNL     1       5.333  -0.514  -0.974  1.00  0.00           C  
HETATM   37  C22 UNL     1       6.818  -0.513  -1.298  1.00  0.00           C  
HETATM   38  O16 UNL     1       7.229  -1.811  -1.615  1.00  0.00           O  
HETATM   39  O17 UNL     1       4.899   0.747  -0.659  1.00  0.00           O  
HETATM   40  C23 UNL     1       4.250   0.844   0.545  1.00  0.00           C  
HETATM   41  O18 UNL     1       3.832   2.131   0.775  1.00  0.00           O  
HETATM   42  C24 UNL     1       4.106   3.038  -0.218  1.00  0.00           C  
HETATM   43  C25 UNL     1       3.013   3.166  -1.233  1.00  0.00           C  
HETATM   44  C26 UNL     1       3.570   3.667  -2.552  1.00  0.00           C  
HETATM   45  O19 UNL     1       4.675   2.886  -2.890  1.00  0.00           O  
HETATM   46  O20 UNL     1       1.917   3.877  -0.815  1.00  0.00           O  
HETATM   47  C27 UNL     1       2.084   4.517   0.391  1.00  0.00           C  
HETATM   48  O21 UNL     1       1.067   5.413   0.631  1.00  0.00           O  
HETATM   49  C28 UNL     1      -0.183   4.971   0.200  1.00  0.00           C  
HETATM   50  C29 UNL     1      -0.507   5.761  -1.053  1.00  0.00           C  
HETATM   51  O22 UNL     1       0.107   5.228  -2.171  1.00  0.00           O  
HETATM   52  C30 UNL     1      -2.005   5.724  -1.224  1.00  0.00           C  
HETATM   53  O23 UNL     1      -2.377   5.607  -2.557  1.00  0.00           O  
HETATM   54  C31 UNL     1       3.375   5.307   0.317  1.00  0.00           C  
HETATM   55  O24 UNL     1       3.384   6.143   1.449  1.00  0.00           O  
HETATM   56  C32 UNL     1       4.518   4.351   0.392  1.00  0.00           C  
HETATM   57  O25 UNL     1       5.669   4.875  -0.168  1.00  0.00           O  
HETATM   58  C33 UNL     1       5.165   0.316   1.634  1.00  0.00           C  
HETATM   59  O26 UNL     1       4.616   0.629   2.882  1.00  0.00           O  
HETATM   60  C34 UNL     1       5.276  -1.178   1.440  1.00  0.00           C  
HETATM   61  O27 UNL     1       6.558  -1.580   1.847  1.00  0.00           O  
HETATM   62  C35 UNL     1       4.387  -4.313  -1.497  1.00  0.00           C  
HETATM   63  O28 UNL     1       5.466  -4.660  -2.323  1.00  0.00           O  
HETATM   64  C36 UNL     1       3.531  -5.534  -1.280  1.00  0.00           C  
HETATM   65  O29 UNL     1       2.885  -5.933  -2.450  1.00  0.00           O  
HETATM   66  C37 UNL     1      -0.048  -2.868   0.011  1.00  0.00           C  
HETATM   67  O30 UNL     1       0.887  -2.358   0.878  1.00  0.00           O  
HETATM   68  C38 UNL     1      -1.316  -3.337   0.738  1.00  0.00           C  
HETATM   69  O31 UNL     1      -1.994  -2.258   1.245  1.00  0.00           O  
HETATM   70  C39 UNL     1      -5.371  -3.445  -0.884  1.00  0.00           C  
HETATM   71  O32 UNL     1      -6.129  -4.537  -0.547  1.00  0.00           O  
HETATM   72  C40 UNL     1      -6.128  -2.145  -0.887  1.00  0.00           C  
HETATM   73  O33 UNL     1      -6.184  -1.626  -2.183  1.00  0.00           O  
HETATM   74  C41 UNL     1      -5.546   1.931   1.237  1.00  0.00           C  
HETATM   75  O34 UNL     1      -6.741   2.586   1.617  1.00  0.00           O  
HETATM   76  C42 UNL     1      -4.463   2.960   1.004  1.00  0.00           C  
HETATM   77  O35 UNL     1      -4.714   4.012   1.893  1.00  0.00           O  
HETATM   78  H1  UNL     1       0.622   7.710   2.407  1.00  0.00           H  
HETATM   79  H2  UNL     1      -1.212   7.415   1.155  1.00  0.00           H  
HETATM   80  H3  UNL     1      -1.487   6.670   2.819  1.00  0.00           H  
HETATM   81  H4  UNL     1      -0.926   4.515   2.126  1.00  0.00           H  
HETATM   82  H5  UNL     1      -2.129   3.672  -0.476  1.00  0.00           H  
HETATM   83  H6  UNL     1      -5.712   3.622  -0.570  1.00  0.00           H  
HETATM   84  H7  UNL     1      -3.142   2.235  -1.508  1.00  0.00           H  
HETATM   85  H8  UNL     1      -4.439   1.748  -3.446  1.00  0.00           H  
HETATM   86  H9  UNL     1      -4.443   3.513  -3.178  1.00  0.00           H  
HETATM   87  H10 UNL     1      -6.493   3.459  -2.534  1.00  0.00           H  
HETATM   88  H11 UNL     1      -6.559   1.781  -0.615  1.00  0.00           H  
HETATM   89  H12 UNL     1      -4.552  -0.728  -0.312  1.00  0.00           H  
HETATM   90  H13 UNL     1      -4.764  -1.080   2.055  1.00  0.00           H  
HETATM   91  H14 UNL     1      -6.417  -2.523   3.045  1.00  0.00           H  
HETATM   92  H15 UNL     1      -7.133  -2.951   1.462  1.00  0.00           H  
HETATM   93  H16 UNL     1      -8.211  -1.048   1.513  1.00  0.00           H  
HETATM   94  H17 UNL     1      -3.534  -2.479  -0.496  1.00  0.00           H  
HETATM   95  H18 UNL     1      -2.095  -3.673  -1.252  1.00  0.00           H  
HETATM   96  H19 UNL     1      -1.736  -6.191   0.389  1.00  0.00           H  
HETATM   97  H20 UNL     1      -2.671  -6.301  -1.877  1.00  0.00           H  
HETATM   98  H21 UNL     1      -1.241  -5.409  -2.543  1.00  0.00           H  
HETATM   99  H22 UNL     1      -1.324  -7.949  -1.187  1.00  0.00           H  
HETATM  100  H23 UNL     1       0.053  -4.004  -1.776  1.00  0.00           H  
HETATM  101  H24 UNL     1       1.818  -6.010  -0.078  1.00  0.00           H  
HETATM  102  H25 UNL     1       2.442  -4.434   1.789  1.00  0.00           H  
HETATM  103  H26 UNL     1       4.278  -5.632   2.645  1.00  0.00           H  
HETATM  104  H27 UNL     1       4.747  -6.305   1.009  1.00  0.00           H  
HETATM  105  H28 UNL     1       3.426  -7.745   2.135  1.00  0.00           H  
HETATM  106  H29 UNL     1       5.691  -4.682   0.126  1.00  0.00           H  
HETATM  107  H30 UNL     1       3.896  -1.795  -0.041  1.00  0.00           H  
HETATM  108  H31 UNL     1       4.823  -0.801  -1.941  1.00  0.00           H  
HETATM  109  H32 UNL     1       7.418  -0.158  -0.442  1.00  0.00           H  
HETATM  110  H33 UNL     1       7.039   0.151  -2.156  1.00  0.00           H  
HETATM  111  H34 UNL     1       8.097  -2.024  -1.214  1.00  0.00           H  
HETATM  112  H35 UNL     1       3.355   0.161   0.551  1.00  0.00           H  
HETATM  113  H36 UNL     1       5.014   2.663  -0.776  1.00  0.00           H  
HETATM  114  H37 UNL     1       2.654   2.116  -1.444  1.00  0.00           H  
HETATM  115  H38 UNL     1       3.820   4.726  -2.551  1.00  0.00           H  
HETATM  116  H39 UNL     1       2.830   3.514  -3.382  1.00  0.00           H  
HETATM  117  H40 UNL     1       5.483   3.471  -2.790  1.00  0.00           H  
HETATM  118  H41 UNL     1       2.186   3.810   1.250  1.00  0.00           H  
HETATM  119  H42 UNL     1      -0.120   3.891  -0.064  1.00  0.00           H  
HETATM  120  H43 UNL     1      -0.158   6.810  -0.959  1.00  0.00           H  
HETATM  121  H44 UNL     1       0.496   5.919  -2.768  1.00  0.00           H  
HETATM  122  H45 UNL     1      -2.405   6.691  -0.852  1.00  0.00           H  
HETATM  123  H46 UNL     1      -3.237   6.053  -2.763  1.00  0.00           H  
HETATM  124  H47 UNL     1       3.397   5.986  -0.554  1.00  0.00           H  
HETATM  125  H48 UNL     1       3.938   6.936   1.287  1.00  0.00           H  
HETATM  126  H49 UNL     1       4.745   4.199   1.488  1.00  0.00           H  
HETATM  127  H50 UNL     1       5.693   5.868  -0.091  1.00  0.00           H  
HETATM  128  H51 UNL     1       6.198   0.749   1.544  1.00  0.00           H  
HETATM  129  H52 UNL     1       5.361   0.974   3.465  1.00  0.00           H  
HETATM  130  H53 UNL     1       4.566  -1.683   2.109  1.00  0.00           H  
HETATM  131  H54 UNL     1       6.545  -2.470   2.277  1.00  0.00           H  
HETATM  132  H55 UNL     1       3.827  -3.503  -1.971  1.00  0.00           H  
HETATM  133  H56 UNL     1       5.152  -5.127  -3.125  1.00  0.00           H  
HETATM  134  H57 UNL     1       4.127  -6.378  -0.933  1.00  0.00           H  
HETATM  135  H58 UNL     1       2.290  -5.242  -2.812  1.00  0.00           H  
HETATM  136  H59 UNL     1      -0.363  -2.070  -0.695  1.00  0.00           H  
HETATM  137  H60 UNL     1       0.521  -2.320   1.808  1.00  0.00           H  
HETATM  138  H61 UNL     1      -0.977  -3.959   1.586  1.00  0.00           H  
HETATM  139  H62 UNL     1      -1.812  -2.042   2.183  1.00  0.00           H  
HETATM  140  H63 UNL     1      -4.953  -3.628  -1.915  1.00  0.00           H  
HETATM  141  H64 UNL     1      -5.857  -4.977   0.292  1.00  0.00           H  
HETATM  142  H65 UNL     1      -7.193  -2.285  -0.561  1.00  0.00           H  
HETATM  143  H66 UNL     1      -6.487  -2.291  -2.826  1.00  0.00           H  
HETATM  144  H67 UNL     1      -5.308   1.256   2.080  1.00  0.00           H  
HETATM  145  H68 UNL     1      -7.360   2.584   0.827  1.00  0.00           H  
HETATM  146  H69 UNL     1      -3.489   2.483   1.180  1.00  0.00           H  
HETATM  147  H70 UNL     1      -5.690   4.229   1.790  1.00  0.00           H  
CONECT    1    2   78
CONECT    2    3   79   80
CONECT    3    4   49   81
CONECT    4    5
CONECT    5    6   52   82
CONECT    6    7
CONECT    7    8   76   83
CONECT    8    9   11   84
CONECT    9   10   85   86
CONECT   10   87
CONECT   11   12
CONECT   12   13   74   88
CONECT   13   14
CONECT   14   15   72   89
CONECT   15   16   18   90
CONECT   16   17   91   92
CONECT   17   93
CONECT   18   19
CONECT   19   20   70   94
CONECT   20   21
CONECT   21   22   68   95
CONECT   22   23   25   96
CONECT   23   24   97   98
CONECT   24   99
CONECT   25   26
CONECT   26   27   66  100
CONECT   27   28
CONECT   28   29   64  101
CONECT   29   30   32  102
CONECT   30   31  103  104
CONECT   31  105
CONECT   32   33
CONECT   33   34   62  106
CONECT   34   35
CONECT   35   36   60  107
CONECT   36   37   39  108
CONECT   37   38  109  110
CONECT   38  111
CONECT   39   40
CONECT   40   41   58  112
CONECT   41   42
CONECT   42   43   56  113
CONECT   43   44   46  114
CONECT   44   45  115  116
CONECT   45  117
CONECT   46   47
CONECT   47   48   54  118
CONECT   48   49
CONECT   49   50  119
CONECT   50   51   52  120
CONECT   51  121
CONECT   52   53  122
CONECT   53  123
CONECT   54   55   56  124
CONECT   55  125
CONECT   56   57  126
CONECT   57  127
CONECT   58   59   60  128
CONECT   59  129
CONECT   60   61  130
CONECT   61  131
CONECT   62   63   64  132
CONECT   63  133
CONECT   64   65  134
CONECT   65  135
CONECT   66   67   68  136
CONECT   67  137
CONECT   68   69  138
CONECT   69  139
CONECT   70   71   72  140
CONECT   71  141
CONECT   72   73  142
CONECT   73  143
CONECT   74   75   76  144
CONECT   75  145
CONECT   76   77  146
CONECT   77  147
END
Download

SMILES for HMDB0029926 (Betadex)

OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O
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INCHI for HMDB0029926 (Betadex)

InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
b-CYCLODEXTRINGenerator
Β-cyclodextrinGenerator
CycloheptaamyloseMeSH
BetadexMeSH
Cyclo-epta-amyloseMeSH
CyclomaltoheptaoseMeSH
b-Schardinger dextranHMDB
beta -CycloamyloseHMDB
beta -CyclodextrinHMDB
beta -CycloheptaamyloseHMDB
beta Cyclodextrin, usanHMDB
beta-CyclodextrinHMDB, MeSH
Betadex, inn, usanHMDB
cyclo-Hepta-amyloseHMDB
CycloheptaglucanHMDB
CycloheptaglucosanHMDB
Cycloheptakis-(1->4)-(a-D-glucopyranose)HMDB
CycloheptamaltoseHMDB
CycloheptapentyloseHMDB
e459HMDB
Chemical FormulaC42H70O35
Average Molecular Weight1134.9842
Monoisotopic Molecular Weight1134.36976401
IUPAC Name5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2³,⁶.2⁸,¹¹.2¹³,¹⁶.2¹⁸,²¹.2²³,²⁶.2²⁸,³¹]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
Traditional Namecyclo-hepta-amylose
CAS Registry Number7585-39-9
SMILES
OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O
InChI Identifier
InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2
InChI KeyWHGYBXFWUBPSRW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentOligosaccharides
Alternative Parents
Substituents
  • Oligosaccharide
  • Oxane
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Acetal
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point260 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility910 g/LALOGPS
logP-2.3ALOGPS
logP-12ChemAxon
logS-0.1ALOGPS
pKa (Strongest Acidic)11.51ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count35ChemAxon
Hydrogen Donor Count21ChemAxon
Polar Surface Area554.05 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity226.89 m³·mol⁻¹ChemAxon
Polarizability104.88 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+284.632859911
AllCCS[M+H-H2O]+285.532859911
AllCCS[M+NH4]+283.832859911
AllCCS[M+Na]+283.532859911
AllCCS[M-H]-374.132859911
AllCCS[M+Na-2H]-380.032859911
AllCCS[M+HCOO]-386.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.1.66 minutes32390414
Predicted by Siyang on May 30, 202216.3416 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20227.72 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid762.5 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betadex 10V, Positive-QTOFsplash10-000i-1900000000-ba6e05b6698d74b062a72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betadex 20V, Positive-QTOFsplash10-00ks-4900000000-8ccba753ab2557d1ea692017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betadex 40V, Positive-QTOFsplash10-0002-9200000000-5e74fc8b0e1f6ad009d52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betadex 10V, Negative-QTOFsplash10-001i-0900000000-c5ea6d816f18c84dbe442017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betadex 20V, Negative-QTOFsplash10-001i-1900000000-ae47bce9bcb89ce355522017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betadex 40V, Negative-QTOFsplash10-0079-9100000000-e9dc036b4c533d888bbd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betadex 10V, Positive-QTOFsplash10-000i-0900000000-00dfc1448c4119f83a042021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betadex 20V, Positive-QTOFsplash10-00kr-0900000000-68e196bb152193bed7272021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betadex 40V, Positive-QTOFsplash10-014r-0900000000-d54c71e946419cb01e692021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betadex 10V, Negative-QTOFsplash10-001i-0900000000-a19a6101048d2964be6f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betadex 20V, Negative-QTOFsplash10-001i-0900000000-de764a2f144945225d112021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betadex 40V, Negative-QTOFsplash10-00lr-0900000000-2862fb57c193cabe93f42021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB001185
KNApSAcK IDNot Available
Chemspider ID283949
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound320761
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Wind M, Hoffmann P, Wagner H, Thormann W: Chiral capillary electrophoresis as predictor for separation of drug enantiomers in continuous flow zone electrophoresis. J Chromatogr A. 2000 Oct 20;895(1-2):51-65. [PubMed:11105848 ]
  2. Vela EM, Zhang L, Colpitts TM, Davey RA, Aronson JF: Arenavirus entry occurs through a cholesterol-dependent, non-caveolar, clathrin-mediated endocytic mechanism. Virology. 2007 Dec 5;369(1):1-11. Epub 2007 Aug 14. [PubMed:17698159 ]
  3. Bashir S, Derrick PJ, Mutter R: Parameterising matrix-assisted laser desorption/ionization (MALDI): effect of solvents and co-additives on analyte peak intensities. Eur J Mass Spectrom (Chichester). 2004;10(4):487-93. [PubMed:15302973 ]
  4. Anwar SH, Weissbrodt J, Kunz B: Microencapsulation of fish oil by spray granulation and fluid bed film coating. J Food Sci. 2010 Aug 1;75(6):E359-71. doi: 10.1111/j.1750-3841.2010.01665.x. [PubMed:20722921 ]
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