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Showing metabocard for Calystegine C1 (HMDB0031346)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:26 UTC
Update Date2022-03-07 02:52:56 UTC
HMDB IDHMDB0031346
Secondary Accession Numbers
  • HMDB31346
Metabolite Identification
Common NameCalystegine C1
DescriptionCalystegine C1 belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]octane. Calystegine C1 has been detected, but not quantified in, several different foods, such as red tea, arabica coffees (Coffea arabica), black tea, green tea, and coffee and coffee products. This could make calystegine C1 a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Calystegine C1.
Structure
Data?1563862112
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031346 (Calystegine C1)


  Mrv0541 05061309072D          

 13 14  0  0  0  0            999 V2000
    0.1143   -1.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068   -1.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0129   -0.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9000   -0.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0319   -1.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5389   -0.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6109   -0.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562   -0.0332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481   -2.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6733   -0.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6830   -1.8047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5907    0.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2154   -0.6352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031346 (Calystegine C1)

HMDB0031346
     RDKit          3D
Calystegine C1
 26 27  0  0  0  0  0  0  0  0999 V2000
   -2.6487   -0.6233   -0.7113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815    0.4380   -0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8796    0.8999   -1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175    1.2880   -0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    2.5019   -0.8246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357    1.2732    0.9141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843    0.0927    0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276   -1.1697    0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3904   -1.5356    1.8424 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823   -1.1251   -0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004   -2.0462   -0.0951 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.2223   -0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1654    0.4222    0.6477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2958   -0.8190    0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999    1.3124    0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3010    1.7917   -1.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6594    0.1568   -2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060    2.8470   -0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549    1.1966    1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5705    0.0023    1.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9636   -1.9692    0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2673   -0.8942    2.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762   -1.4598   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8854   -2.7623   -0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    0.3536   -1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371   -0.3943    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  7  2  1  0
 12  4  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
M  END
Download

3D SDF for HMDB0031346 (Calystegine C1)


  Mrv0541 05061309072D          

 13 14  0  0  0  0            999 V2000
    0.1143   -1.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068   -1.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0129   -0.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9000   -0.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0319   -1.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5389   -0.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6109   -0.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562   -0.0332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481   -2.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6733   -0.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6830   -1.8047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5907    0.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2154   -0.6352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031346

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CC2(O)NC1C(O)C(O)C2O

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO5/c9-2-1-7(13)6(12)5(11)4(10)3(2)8-7/h2-6,8-13H,1H2

> <INCHI_KEY>
GGOJRYWHKVYFQK-UHFFFAOYSA-N

> <FORMULA>
C7H13NO5

> <MOLECULAR_WEIGHT>
191.1818

> <EXACT_MASS>
191.079372531

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
17.189082913803613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-azabicyclo[3.2.1]octane-1,2,3,4,6-pentol

> <ALOGPS_LOGP>
-2.28

> <JCHEM_LOGP>
-2.8571149069999997

> <ALOGPS_LOGS>
0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.012332754598756

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.074419668656592

> <JCHEM_PKA_STRONGEST_BASIC>
7.923207715514753

> <JCHEM_POLAR_SURFACE_AREA>
113.18

> <JCHEM_REFRACTIVITY>
39.86489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.37e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-azabicyclo[3.2.1]octane-1,2,3,4,6-pentol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0031346 (Calystegine C1)

HMDB0031346
     RDKit          3D
Calystegine C1
 26 27  0  0  0  0  0  0  0  0999 V2000
   -2.6487   -0.6233   -0.7113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815    0.4380   -0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8796    0.8999   -1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175    1.2880   -0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    2.5019   -0.8246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357    1.2732    0.9141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843    0.0927    0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276   -1.1697    0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3904   -1.5356    1.8424 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823   -1.1251   -0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004   -2.0462   -0.0951 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.2223   -0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1654    0.4222    0.6477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2958   -0.8190    0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999    1.3124    0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3010    1.7917   -1.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6594    0.1568   -2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060    2.8470   -0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549    1.1966    1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5705    0.0023    1.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9636   -1.9692    0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2673   -0.8942    2.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762   -1.4598   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8854   -2.7623   -0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    0.3536   -1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371   -0.3943    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  7  2  1  0
 12  4  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
M  END
Download

PDB for HMDB0031346 (Calystegine C1)

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       0.213  -2.929   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.319  -2.257   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.891  -0.993   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.547  -0.966   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.793  -2.423   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.873  -1.659   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.140  -1.659   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.038  -0.062   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       1.770  -3.856   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.990  -0.380   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       5.008  -3.369   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.969   0.048   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -0.402  -1.186   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    7   12                                                  
CONECT    7    1    6    8   13                                             
CONECT    8    3    7                                                       
CONECT    9    2                                                            
CONECT   10    4                                                            
CONECT   11    5                                                            
CONECT   12    6                                                            
CONECT   13    7                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0031346 (Calystegine C1)

COMPND    HMDB0031346
HETATM    1  O1  UNL     1      -2.649  -0.623  -0.711  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.882   0.438  -0.310  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.880   0.900  -1.313  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.317   1.288  -0.488  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.855   2.502  -0.825  1.00  0.00           O  
HETATM    6  N1  UNL     1      -0.136   1.273   0.914  1.00  0.00           N  
HETATM    7  C4  UNL     1      -0.984   0.093   0.887  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.228  -1.170   0.662  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.390  -1.536   1.842  1.00  0.00           O  
HETATM   10  C6  UNL     1       0.782  -1.125  -0.423  1.00  0.00           C  
HETATM   11  O4  UNL     1       1.800  -2.046  -0.095  1.00  0.00           O  
HETATM   12  C7  UNL     1       1.410   0.222  -0.531  1.00  0.00           C  
HETATM   13  O5  UNL     1       2.165   0.422   0.648  1.00  0.00           O  
HETATM   14  H1  UNL     1      -3.296  -0.819   0.014  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.500   1.312   0.029  1.00  0.00           H  
HETATM   16  H3  UNL     1      -1.301   1.792  -1.859  1.00  0.00           H  
HETATM   17  H4  UNL     1      -0.659   0.157  -2.095  1.00  0.00           H  
HETATM   18  H5  UNL     1       1.406   2.847  -0.087  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.655   1.197   1.563  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.570   0.002   1.801  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.964  -1.969   0.420  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.267  -0.894   2.575  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.376  -1.460  -1.405  1.00  0.00           H  
HETATM   24  H11 UNL     1       1.885  -2.762  -0.754  1.00  0.00           H  
HETATM   25  H12 UNL     1       2.100   0.354  -1.361  1.00  0.00           H  
HETATM   26  H13 UNL     1       2.637  -0.394   0.902  1.00  0.00           H  
CONECT    1    2   14
CONECT    2    3    7   15
CONECT    3    4   16   17
CONECT    4    5    6   12
CONECT    5   18
CONECT    6    7   19
CONECT    7    8   20
CONECT    8    9   10   21
CONECT    9   22
CONECT   10   11   12   23
CONECT   11   24
CONECT   12   13   25
CONECT   13   26
END
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SMILES for HMDB0031346 (Calystegine C1)

OC1CC2(O)NC1C(O)C(O)C2O
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INCHI for HMDB0031346 (Calystegine C1)

InChI=1S/C7H13NO5/c9-2-1-7(13)6(12)5(11)4(10)3(2)8-7/h2-6,8-13H,1H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Calystegine C1MeSH
Chemical FormulaC7H13NO5
Average Molecular Weight191.1818
Monoisotopic Molecular Weight191.079372531
IUPAC Name8-azabicyclo[3.2.1]octane-1,2,3,4,6-pentol
Traditional Name8-azabicyclo[3.2.1]octane-1,2,3,4,6-pentol
CAS Registry Number156705-04-3
SMILES
OC1CC2(O)NC1C(O)C(O)C2O
InChI Identifier
InChI=1S/C7H13NO5/c9-2-1-7(13)6(12)5(11)4(10)3(2)8-7/h2-6,8-13H,1H2
InChI KeyGGOJRYWHKVYFQK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]Octane.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassTropane alkaloids
Sub ClassNot Available
Direct ParentTropane alkaloids
Alternative Parents
Substituents
  • Tropane alkaloid
  • Piperidine
  • Cyclic alcohol
  • Pyrrolidine
  • Hemiaminal
  • Secondary alcohol
  • Alkanolamine
  • Secondary aliphatic amine
  • Polyol
  • Azacycle
  • Secondary amine
  • Organoheterocyclic compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Alcohol
  • Hydrocarbon derivative
  • Amine
  • Organic nitrogen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility837 g/LALOGPS
logP-2.3ALOGPS
logP-2.9ChemAxon
logS0.64ALOGPS
pKa (Strongest Acidic)12.07ChemAxon
pKa (Strongest Basic)7.92ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area113.18 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity39.86 m³·mol⁻¹ChemAxon
Polarizability17.19 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+143.04231661259
DarkChem[M-H]-135.70231661259
DeepCCS[M+H]+137.39230932474
DeepCCS[M-H]-134.08330932474
DeepCCS[M-2H]-171.0430932474
DeepCCS[M+Na]+146.57830932474
AllCCS[M+H]+144.232859911
AllCCS[M+H-H2O]+140.132859911
AllCCS[M+NH4]+148.032859911
AllCCS[M+Na]+149.032859911
AllCCS[M-H]-134.732859911
AllCCS[M+Na-2H]-135.032859911
AllCCS[M+HCOO]-135.532859911

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, 2022.0.23 minutes32390414
Predicted by Siyang on May 30, 20229.6274 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.8 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid445.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid325.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid15.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid199.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid115.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid305.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid228.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)891.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid577.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid46.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid698.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid215.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid367.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate923.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA646.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water406.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Calystegine C1OC1CC2(O)NC1C(O)C(O)C2O3929.6Standard polar33892256
Calystegine C1OC1CC2(O)NC1C(O)C(O)C2O1814.5Standard non polar33892256
Calystegine C1OC1CC2(O)NC1C(O)C(O)C2O1980.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Calystegine C1,1TMS,isomer #1C[Si](C)(C)OC1CC2(O)NC1C(O)C(O)C2O2043.7Semi standard non polar33892256
Calystegine C1,1TMS,isomer #2C[Si](C)(C)OC12CC(O)C(N1)C(O)C(O)C2O2055.5Semi standard non polar33892256
Calystegine C1,1TMS,isomer #3C[Si](C)(C)OC1C(O)C(O)C2(O)CC(O)C1N22036.9Semi standard non polar33892256
Calystegine C1,1TMS,isomer #4C[Si](C)(C)OC1C(O)C2NC(O)(CC2O)C1O2029.0Semi standard non polar33892256
Calystegine C1,1TMS,isomer #5C[Si](C)(C)OC1C(O)C(O)C2NC1(O)CC2O2028.5Semi standard non polar33892256
Calystegine C1,1TMS,isomer #6C[Si](C)(C)N1C2C(O)CC1(O)C(O)C(O)C2O2068.6Semi standard non polar33892256
Calystegine C1,2TMS,isomer #1C[Si](C)(C)OC1CC2(O[Si](C)(C)C)NC1C(O)C(O)C2O2070.1Semi standard non polar33892256
Calystegine C1,2TMS,isomer #10C[Si](C)(C)OC1C2NC(O)(CC2O)C(O)C1O[Si](C)(C)C2010.2Semi standard non polar33892256
Calystegine C1,2TMS,isomer #11C[Si](C)(C)OC1C(O)C(O[Si](C)(C)C)C2(O)CC(O)C1N21995.3Semi standard non polar33892256
Calystegine C1,2TMS,isomer #12C[Si](C)(C)OC1C(O)C(O)C2(O)CC(O)C1N2[Si](C)(C)C2040.9Semi standard non polar33892256
Calystegine C1,2TMS,isomer #13C[Si](C)(C)OC1C(O)C2NC(O)(CC2O)C1O[Si](C)(C)C2000.2Semi standard non polar33892256
Calystegine C1,2TMS,isomer #14C[Si](C)(C)OC1C(O)C2C(O)CC(O)(C1O)N2[Si](C)(C)C2017.0Semi standard non polar33892256
Calystegine C1,2TMS,isomer #15C[Si](C)(C)OC1C(O)C(O)C2C(O)CC1(O)N2[Si](C)(C)C2033.1Semi standard non polar33892256
Calystegine C1,2TMS,isomer #2C[Si](C)(C)OC1CC2(O)NC1C(O[Si](C)(C)C)C(O)C2O2034.7Semi standard non polar33892256
Calystegine C1,2TMS,isomer #3C[Si](C)(C)OC1CC2(O)NC1C(O)C(O[Si](C)(C)C)C2O2028.6Semi standard non polar33892256
Calystegine C1,2TMS,isomer #4C[Si](C)(C)OC1CC2(O)NC1C(O)C(O)C2O[Si](C)(C)C2047.7Semi standard non polar33892256
Calystegine C1,2TMS,isomer #5C[Si](C)(C)OC1CC2(O)C(O)C(O)C(O)C1N2[Si](C)(C)C2079.4Semi standard non polar33892256
Calystegine C1,2TMS,isomer #6C[Si](C)(C)OC1C(O)C(O)C2(O[Si](C)(C)C)CC(O)C1N22029.0Semi standard non polar33892256
Calystegine C1,2TMS,isomer #7C[Si](C)(C)OC1C(O)C2NC(O[Si](C)(C)C)(CC2O)C1O2028.3Semi standard non polar33892256
Calystegine C1,2TMS,isomer #8C[Si](C)(C)OC1C(O)C(O)C2NC1(O[Si](C)(C)C)CC2O2043.4Semi standard non polar33892256
Calystegine C1,2TMS,isomer #9C[Si](C)(C)OC12CC(O)C(C(O)C(O)C1O)N2[Si](C)(C)C2062.0Semi standard non polar33892256
Calystegine C1,3TMS,isomer #1C[Si](C)(C)OC1CC2(O[Si](C)(C)C)NC1C(O[Si](C)(C)C)C(O)C2O1965.2Semi standard non polar33892256
Calystegine C1,3TMS,isomer #10C[Si](C)(C)OC1CC2(O)C(O[Si](C)(C)C)C(O)C(O)C1N2[Si](C)(C)C2052.8Semi standard non polar33892256
Calystegine C1,3TMS,isomer #11C[Si](C)(C)OC1C2NC(O[Si](C)(C)C)(CC2O)C(O)C1O[Si](C)(C)C1966.9Semi standard non polar33892256
Calystegine C1,3TMS,isomer #12C[Si](C)(C)OC1C(O)C(O[Si](C)(C)C)C2(O[Si](C)(C)C)CC(O)C1N21945.0Semi standard non polar33892256
Calystegine C1,3TMS,isomer #13C[Si](C)(C)OC1C(O)C(O)C2(O[Si](C)(C)C)CC(O)C1N2[Si](C)(C)C2051.1Semi standard non polar33892256
Calystegine C1,3TMS,isomer #14C[Si](C)(C)OC1C(O)C2NC(O[Si](C)(C)C)(CC2O)C1O[Si](C)(C)C1979.8Semi standard non polar33892256
Calystegine C1,3TMS,isomer #15C[Si](C)(C)OC1C(O)C2C(O)CC(O[Si](C)(C)C)(C1O)N2[Si](C)(C)C2042.6Semi standard non polar33892256
Calystegine C1,3TMS,isomer #16C[Si](C)(C)OC1C(O)C(O)C2C(O)CC1(O[Si](C)(C)C)N2[Si](C)(C)C2046.8Semi standard non polar33892256
Calystegine C1,3TMS,isomer #17C[Si](C)(C)OC1C2NC(O)(CC2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C1966.2Semi standard non polar33892256
Calystegine C1,3TMS,isomer #18C[Si](C)(C)OC1C(O[Si](C)(C)C)C(O)C2(O)CC(O)C1N2[Si](C)(C)C2034.9Semi standard non polar33892256
Calystegine C1,3TMS,isomer #19C[Si](C)(C)OC1C(O)C(O[Si](C)(C)C)C2(O)CC(O)C1N2[Si](C)(C)C2039.5Semi standard non polar33892256
Calystegine C1,3TMS,isomer #2C[Si](C)(C)OC1CC2(O[Si](C)(C)C)NC1C(O)C(O[Si](C)(C)C)C2O1996.8Semi standard non polar33892256
Calystegine C1,3TMS,isomer #20C[Si](C)(C)OC1C(O)C2C(O)CC(O)(C1O[Si](C)(C)C)N2[Si](C)(C)C2034.3Semi standard non polar33892256
Calystegine C1,3TMS,isomer #3C[Si](C)(C)OC1CC2(O[Si](C)(C)C)NC1C(O)C(O)C2O[Si](C)(C)C1958.8Semi standard non polar33892256
Calystegine C1,3TMS,isomer #4C[Si](C)(C)OC1CC2(O[Si](C)(C)C)C(O)C(O)C(O)C1N2[Si](C)(C)C2062.9Semi standard non polar33892256
Calystegine C1,3TMS,isomer #5C[Si](C)(C)OC1CC2(O)NC1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O1971.8Semi standard non polar33892256
Calystegine C1,3TMS,isomer #6C[Si](C)(C)OC1CC2(O)NC1C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C1975.0Semi standard non polar33892256
Calystegine C1,3TMS,isomer #7C[Si](C)(C)OC1CC2(O)C(O)C(O)C(O[Si](C)(C)C)C1N2[Si](C)(C)C2044.8Semi standard non polar33892256
Calystegine C1,3TMS,isomer #8C[Si](C)(C)OC1CC2(O)NC1C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C1996.4Semi standard non polar33892256
Calystegine C1,3TMS,isomer #9C[Si](C)(C)OC1CC2(O)C(O)C(O[Si](C)(C)C)C(O)C1N2[Si](C)(C)C2034.1Semi standard non polar33892256
Calystegine C1,4TMS,isomer #1C[Si](C)(C)OC1CC2(O[Si](C)(C)C)NC1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O1961.0Semi standard non polar33892256
Calystegine C1,4TMS,isomer #10C[Si](C)(C)OC1CC2(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1N2[Si](C)(C)C2024.4Semi standard non polar33892256
Calystegine C1,4TMS,isomer #11C[Si](C)(C)OC1C2NC(O[Si](C)(C)C)(CC2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C1960.6Semi standard non polar33892256
Calystegine C1,4TMS,isomer #12C[Si](C)(C)OC1C(O[Si](C)(C)C)C(O)C2(O[Si](C)(C)C)CC(O)C1N2[Si](C)(C)C2033.9Semi standard non polar33892256
Calystegine C1,4TMS,isomer #13C[Si](C)(C)OC1C(O)C(O[Si](C)(C)C)C2(O[Si](C)(C)C)CC(O)C1N2[Si](C)(C)C2026.7Semi standard non polar33892256
Calystegine C1,4TMS,isomer #14C[Si](C)(C)OC1C(O)C2C(O)CC(O[Si](C)(C)C)(C1O[Si](C)(C)C)N2[Si](C)(C)C2033.8Semi standard non polar33892256
Calystegine C1,4TMS,isomer #15C[Si](C)(C)OC1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2(O)CC(O)C1N2[Si](C)(C)C2019.2Semi standard non polar33892256
Calystegine C1,4TMS,isomer #2C[Si](C)(C)OC1CC2(O[Si](C)(C)C)NC1C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C1945.0Semi standard non polar33892256
Calystegine C1,4TMS,isomer #3C[Si](C)(C)OC1CC2(O[Si](C)(C)C)C(O)C(O)C(O[Si](C)(C)C)C1N2[Si](C)(C)C2033.6Semi standard non polar33892256
Calystegine C1,4TMS,isomer #4C[Si](C)(C)OC1CC2(O[Si](C)(C)C)NC1C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C1966.6Semi standard non polar33892256
Calystegine C1,4TMS,isomer #5C[Si](C)(C)OC1CC2(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)C1N2[Si](C)(C)C2051.4Semi standard non polar33892256
Calystegine C1,4TMS,isomer #6C[Si](C)(C)OC1CC2(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O)C1N2[Si](C)(C)C2029.5Semi standard non polar33892256
Calystegine C1,4TMS,isomer #7C[Si](C)(C)OC1CC2(O)NC1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C1955.1Semi standard non polar33892256
Calystegine C1,4TMS,isomer #8C[Si](C)(C)OC1CC2(O)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1N2[Si](C)(C)C2025.7Semi standard non polar33892256
Calystegine C1,4TMS,isomer #9C[Si](C)(C)OC1CC2(O)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1N2[Si](C)(C)C2023.0Semi standard non polar33892256
Calystegine C1,5TMS,isomer #1C[Si](C)(C)OC1CC2(O[Si](C)(C)C)NC1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C1965.1Semi standard non polar33892256
Calystegine C1,5TMS,isomer #2C[Si](C)(C)OC1CC2(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1N2[Si](C)(C)C2079.2Semi standard non polar33892256
Calystegine C1,5TMS,isomer #3C[Si](C)(C)OC1CC2(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1N2[Si](C)(C)C2080.8Semi standard non polar33892256
Calystegine C1,5TMS,isomer #4C[Si](C)(C)OC1CC2(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1N2[Si](C)(C)C2076.7Semi standard non polar33892256
Calystegine C1,5TMS,isomer #5C[Si](C)(C)OC1CC2(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1N2[Si](C)(C)C2040.6Semi standard non polar33892256
Calystegine C1,5TMS,isomer #6C[Si](C)(C)OC1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2(O[Si](C)(C)C)CC(O)C1N2[Si](C)(C)C2071.9Semi standard non polar33892256
Calystegine C1,6TMS,isomer #1C[Si](C)(C)OC1CC2(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1N2[Si](C)(C)C2130.7Semi standard non polar33892256
Calystegine C1,6TMS,isomer #1C[Si](C)(C)OC1CC2(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1N2[Si](C)(C)C2132.3Standard non polar33892256
Calystegine C1,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1CC2(O)NC1C(O)C(O)C2O2281.9Semi standard non polar33892256
Calystegine C1,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC12CC(O)C(N1)C(O)C(O)C2O2294.9Semi standard non polar33892256
Calystegine C1,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1C(O)C(O)C2(O)CC(O)C1N22278.8Semi standard non polar33892256
Calystegine C1,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1C(O)C2NC(O)(CC2O)C1O2264.2Semi standard non polar33892256
Calystegine C1,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1C(O)C(O)C2NC1(O)CC2O2251.5Semi standard non polar33892256
Calystegine C1,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)N1C2C(O)CC1(O)C(O)C(O)C2O2288.7Semi standard non polar33892256
Calystegine C1,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1CC2(O[Si](C)(C)C(C)(C)C)NC1C(O)C(O)C2O2526.2Semi standard non polar33892256
Calystegine C1,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1C2NC(O)(CC2O)C(O)C1O[Si](C)(C)C(C)(C)C2510.6Semi standard non polar33892256
Calystegine C1,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1C(O)C(O[Si](C)(C)C(C)(C)C)C2(O)CC(O)C1N22465.6Semi standard non polar33892256
Calystegine C1,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1C(O)C(O)C2(O)CC(O)C1N2[Si](C)(C)C(C)(C)C2511.0Semi standard non polar33892256
Calystegine C1,2TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1C(O)C2NC(O)(CC2O)C1O[Si](C)(C)C(C)(C)C2479.9Semi standard non polar33892256
Calystegine C1,2TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1C(O)C2C(O)CC(O)(C1O)N2[Si](C)(C)C(C)(C)C2477.6Semi standard non polar33892256
Calystegine C1,2TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1C(O)C(O)C2C(O)CC1(O)N2[Si](C)(C)C(C)(C)C2481.3Semi standard non polar33892256
Calystegine C1,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1CC2(O)NC1C(O[Si](C)(C)C(C)(C)C)C(O)C2O2516.9Semi standard non polar33892256
Calystegine C1,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1CC2(O)NC1C(O)C(O[Si](C)(C)C(C)(C)C)C2O2487.7Semi standard non polar33892256
Calystegine C1,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1CC2(O)NC1C(O)C(O)C2O[Si](C)(C)C(C)(C)C2488.4Semi standard non polar33892256
Calystegine C1,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1CC2(O)C(O)C(O)C(O)C1N2[Si](C)(C)C(C)(C)C2542.2Semi standard non polar33892256
Calystegine C1,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1C(O)C(O)C2(O[Si](C)(C)C(C)(C)C)CC(O)C1N22481.0Semi standard non polar33892256
Calystegine C1,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1C(O)C2NC(O[Si](C)(C)C(C)(C)C)(CC2O)C1O2492.8Semi standard non polar33892256
Calystegine C1,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1C(O)C(O)C2NC1(O[Si](C)(C)C(C)(C)C)CC2O2501.1Semi standard non polar33892256
Calystegine C1,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC12CC(O)C(C(O)C(O)C1O)N2[Si](C)(C)C(C)(C)C2546.5Semi standard non polar33892256
Calystegine C1,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1CC2(O[Si](C)(C)C(C)(C)C)NC1C(O[Si](C)(C)C(C)(C)C)C(O)C2O2633.9Semi standard non polar33892256
Calystegine C1,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1CC2(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1N2[Si](C)(C)C(C)(C)C2706.4Semi standard non polar33892256
Calystegine C1,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1C2NC(O[Si](C)(C)C(C)(C)C)(CC2O)C(O)C1O[Si](C)(C)C(C)(C)C2658.7Semi standard non polar33892256
Calystegine C1,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1C(O)C(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)CC(O)C1N22639.1Semi standard non polar33892256
Calystegine C1,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1C(O)C(O)C2(O[Si](C)(C)C(C)(C)C)CC(O)C1N2[Si](C)(C)C(C)(C)C2722.0Semi standard non polar33892256
Calystegine C1,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1C(O)C2NC(O[Si](C)(C)C(C)(C)C)(CC2O)C1O[Si](C)(C)C(C)(C)C2664.2Semi standard non polar33892256
Calystegine C1,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1C(O)C2C(O)CC(O[Si](C)(C)C(C)(C)C)(C1O)N2[Si](C)(C)C(C)(C)C2706.3Semi standard non polar33892256
Calystegine C1,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC1C(O)C(O)C2C(O)CC1(O[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C2722.4Semi standard non polar33892256
Calystegine C1,3TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC1C2NC(O)(CC2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C2659.4Semi standard non polar33892256
Calystegine C1,3TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC1C(O[Si](C)(C)C(C)(C)C)C(O)C2(O)CC(O)C1N2[Si](C)(C)C(C)(C)C2697.3Semi standard non polar33892256
Calystegine C1,3TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC1C(O)C(O[Si](C)(C)C(C)(C)C)C2(O)CC(O)C1N2[Si](C)(C)C(C)(C)C2702.1Semi standard non polar33892256
Calystegine C1,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1CC2(O[Si](C)(C)C(C)(C)C)NC1C(O)C(O[Si](C)(C)C(C)(C)C)C2O2649.3Semi standard non polar33892256
Calystegine C1,3TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC1C(O)C2C(O)CC(O)(C1O[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C2695.7Semi standard non polar33892256
Calystegine C1,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1CC2(O[Si](C)(C)C(C)(C)C)NC1C(O)C(O)C2O[Si](C)(C)C(C)(C)C2637.7Semi standard non polar33892256
Calystegine C1,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1CC2(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O)C1N2[Si](C)(C)C(C)(C)C2755.3Semi standard non polar33892256
Calystegine C1,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1CC2(O)NC1C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O2638.6Semi standard non polar33892256
Calystegine C1,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1CC2(O)NC1C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C2639.0Semi standard non polar33892256
Calystegine C1,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1CC2(O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1N2[Si](C)(C)C(C)(C)C2713.1Semi standard non polar33892256
Calystegine C1,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1CC2(O)NC1C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C2641.0Semi standard non polar33892256
Calystegine C1,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1CC2(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1N2[Si](C)(C)C(C)(C)C2688.0Semi standard non polar33892256
Calystegine C1,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1CC2(O[Si](C)(C)C(C)(C)C)NC1C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O2847.7Semi standard non polar33892256
Calystegine C1,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1CC2(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1N2[Si](C)(C)C(C)(C)C2928.1Semi standard non polar33892256
Calystegine C1,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1C2NC(O[Si](C)(C)C(C)(C)C)(CC2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C2846.8Semi standard non polar33892256
Calystegine C1,4TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1C(O[Si](C)(C)C(C)(C)C)C(O)C2(O[Si](C)(C)C(C)(C)C)CC(O)C1N2[Si](C)(C)C(C)(C)C2928.2Semi standard non polar33892256
Calystegine C1,4TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1C(O)C(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)CC(O)C1N2[Si](C)(C)C(C)(C)C2934.9Semi standard non polar33892256
Calystegine C1,4TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1C(O)C2C(O)CC(O[Si](C)(C)C(C)(C)C)(C1O[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C2936.3Semi standard non polar33892256
Calystegine C1,4TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2(O)CC(O)C1N2[Si](C)(C)C(C)(C)C2932.5Semi standard non polar33892256
Calystegine C1,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1CC2(O[Si](C)(C)C(C)(C)C)NC1C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C2826.1Semi standard non polar33892256
Calystegine C1,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1CC2(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1N2[Si](C)(C)C(C)(C)C2921.4Semi standard non polar33892256
Calystegine C1,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1CC2(O[Si](C)(C)C(C)(C)C)NC1C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C2856.2Semi standard non polar33892256
Calystegine C1,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1CC2(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1N2[Si](C)(C)C(C)(C)C2923.9Semi standard non polar33892256
Calystegine C1,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1CC2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1N2[Si](C)(C)C(C)(C)C2930.9Semi standard non polar33892256
Calystegine C1,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1CC2(O)NC1C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C2848.6Semi standard non polar33892256
Calystegine C1,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1CC2(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1N2[Si](C)(C)C(C)(C)C2914.5Semi standard non polar33892256
Calystegine C1,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1CC2(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1N2[Si](C)(C)C(C)(C)C2938.0Semi standard non polar33892256
Calystegine C1,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1CC2(O[Si](C)(C)C(C)(C)C)NC1C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C3003.4Semi standard non polar33892256
Calystegine C1,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1CC2(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1N2[Si](C)(C)C(C)(C)C3132.4Semi standard non polar33892256
Calystegine C1,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1CC2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1N2[Si](C)(C)C(C)(C)C3136.1Semi standard non polar33892256
Calystegine C1,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1CC2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1N2[Si](C)(C)C(C)(C)C3149.6Semi standard non polar33892256
Calystegine C1,5TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1CC2(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1N2[Si](C)(C)C(C)(C)C3126.1Semi standard non polar33892256
Calystegine C1,5TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)CC(O)C1N2[Si](C)(C)C(C)(C)C3151.7Semi standard non polar33892256
Calystegine C1,6TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1CC2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1N2[Si](C)(C)C(C)(C)C3311.2Semi standard non polar33892256
Calystegine C1,6TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1CC2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1N2[Si](C)(C)C(C)(C)C3241.9Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Calystegine C1 GC-MS (Non-derivatized) - 70eV, Positivesplash10-0iki-2900000000-1a208f25113ab2d3e8fd2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Calystegine C1 GC-MS (5 TMS) - 70eV, Positivesplash10-005j-5027940000-ef3c51d2969b6df710fa2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Calystegine C1 GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calystegine C1 10V, Positive-QTOFsplash10-00dl-0900000000-03f32bd9d8ce35d30c412015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calystegine C1 20V, Positive-QTOFsplash10-00di-0900000000-484c434ebc0d4dba38f22015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calystegine C1 40V, Positive-QTOFsplash10-0a59-5900000000-9c516c6a6a8fe578f5832015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calystegine C1 10V, Negative-QTOFsplash10-0006-0900000000-ad0a439e9dd482f6a14a2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calystegine C1 20V, Negative-QTOFsplash10-006x-1900000000-978cba34623e20d965742015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calystegine C1 40V, Negative-QTOFsplash10-0a4l-9200000000-97af835424af08b69fe02015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calystegine C1 10V, Negative-QTOFsplash10-0006-0900000000-27dd87a7f016d678af932021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calystegine C1 20V, Negative-QTOFsplash10-0006-0900000000-86f6e95b7580cc5704372021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calystegine C1 40V, Negative-QTOFsplash10-0006-9400000000-e93035d407f4280026ba2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calystegine C1 10V, Positive-QTOFsplash10-0006-0900000000-631cf5c6d264efbd64a02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calystegine C1 20V, Positive-QTOFsplash10-0006-0900000000-1d128bcbed7b18eac3792021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calystegine C1 40V, Positive-QTOFsplash10-03ed-9700000000-9ef3d16f2aeda4df8e302021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart 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 IDFDB003410
KNApSAcK IDC00036868
Chemspider ID3076655
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3851514
PDB IDNot Available
ChEBI ID165180
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .