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Showing metabocard for Calystegine B5 (HMDB0036383)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:31:15 UTC
Update Date2022-03-07 02:54:54 UTC
HMDB IDHMDB0036383
Secondary Accession Numbers
  • HMDB36383
Metabolite Identification
Common NameCalystegine B5
DescriptionCalystegine B5 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. Based on a literature review very few articles have been published on Calystegine B5.
Structure
Data?1563862867
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036383 (Calystegine B5)


  Mrv0541 05061309062D          

 12 13  0  0  0  0            999 V2000
    0.7229   -1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783   -1.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0360   -0.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433   -0.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1169   -1.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5740   -0.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248   -0.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689   -0.0340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7254   -0.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4959   -2.1795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195    0.0232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2380   -0.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  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  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036383 (Calystegine B5)

HMDB0036383
     RDKit          3D
Calystegine B5
 25 26  0  0  0  0  0  0  0  0999 V2000
    2.7571    1.1576    0.3785 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.3787   -0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019   -0.7120    0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114   -1.4962    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8157   -2.4338   -0.6520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017   -0.6459   -0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6965   -1.4555   -1.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540    0.3436   -1.4047 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5159    1.1769   -0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603    1.3557    0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4705    0.2200    0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7154    0.6789    0.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1713    1.6112   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766   -0.1365   -1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1859   -1.4006    0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287   -0.3769    1.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265   -2.0548    0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5533   -2.3866   -1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104   -1.1241   -1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0681    0.9670   -1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7989    2.1399   -0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183    1.3842    1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9799    2.3462    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235   -0.3181    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2603    0.7810    0.9564 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  9  2  1  0
 11  6  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
M  END
Download

3D SDF for HMDB0036383 (Calystegine B5)


  Mrv0541 05061309062D          

 12 13  0  0  0  0            999 V2000
    0.7229   -1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783   -1.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0360   -0.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433   -0.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1169   -1.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5740   -0.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248   -0.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689   -0.0340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7254   -0.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4959   -2.1795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195    0.0232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2380   -0.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  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  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036383

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CC2NC1(O)C(O)CC2O

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO4/c9-4-2-6(11)7(12)5(10)1-3(4)8-7/h3-6,8-12H,1-2H2

> <INCHI_KEY>
DJTRTWALNSXKOG-UHFFFAOYSA-N

> <FORMULA>
C7H13NO4

> <MOLECULAR_WEIGHT>
175.1824

> <EXACT_MASS>
175.084457909

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.39217867078583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-azabicyclo[3.2.1]octane-1,2,4,7-tetrol

> <ALOGPS_LOGP>
-1.88

> <JCHEM_LOGP>
-2.377163608

> <ALOGPS_LOGS>
0.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.885811972783035

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.578853728815634

> <JCHEM_PKA_STRONGEST_BASIC>
8.490905677137102

> <JCHEM_POLAR_SURFACE_AREA>
92.95

> <JCHEM_REFRACTIVITY>
39.1814

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.09e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-azabicyclo[3.2.1]octane-1,2,4,7-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0036383 (Calystegine B5)

HMDB0036383
     RDKit          3D
Calystegine B5
 25 26  0  0  0  0  0  0  0  0999 V2000
    2.7571    1.1576    0.3785 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.3787   -0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019   -0.7120    0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114   -1.4962    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8157   -2.4338   -0.6520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017   -0.6459   -0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6965   -1.4555   -1.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540    0.3436   -1.4047 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5159    1.1769   -0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603    1.3557    0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4705    0.2200    0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7154    0.6789    0.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1713    1.6112   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766   -0.1365   -1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1859   -1.4006    0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287   -0.3769    1.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265   -2.0548    0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5533   -2.3866   -1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104   -1.1241   -1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0681    0.9670   -1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7989    2.1399   -0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183    1.3842    1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9799    2.3462    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235   -0.3181    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2603    0.7810    0.9564 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  9  2  1  0
 11  6  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
M  END
Download

PDB for HMDB0036383 (Calystegine B5)

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       1.349  -2.308   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.879  -2.478   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.934  -1.016   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.627  -0.988   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.218  -2.995   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.938  -1.697   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.166  -1.697   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.062  -0.063   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       5.087  -0.381   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.926  -4.068   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       3.023   0.043   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.444  -1.122   0.000  0.00  0.00           O+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1    4    8                                                  
CONECT    4    2    3    9                                                  
CONECT    5    1    7   10                                                  
CONECT    6    2    7   11                                                  
CONECT    7    5    6    8   12                                             
CONECT    8    3    7                                                       
CONECT    9    4                                                            
CONECT   10    5                                                            
CONECT   11    6                                                            
CONECT   12    7                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
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3D PDB for HMDB0036383 (Calystegine B5)

COMPND    HMDB0036383
HETATM    1  O1  UNL     1       2.757   1.158   0.378  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.732   0.379  -0.087  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.302  -0.712   0.850  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.211  -1.496   0.160  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.816  -2.434  -0.652  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.802  -0.646  -0.523  1.00  0.00           C  
HETATM    7  O3  UNL     1      -1.697  -1.455  -1.186  1.00  0.00           O  
HETATM    8  N1  UNL     1      -0.254   0.344  -1.405  1.00  0.00           N  
HETATM    9  C5  UNL     1       0.516   1.177  -0.472  1.00  0.00           C  
HETATM   10  C6  UNL     1      -0.460   1.356   0.656  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.470   0.220   0.539  1.00  0.00           C  
HETATM   12  O4  UNL     1      -2.715   0.679   0.120  1.00  0.00           O  
HETATM   13  H1  UNL     1       3.171   1.611  -0.409  1.00  0.00           H  
HETATM   14  H2  UNL     1       2.077  -0.136  -1.031  1.00  0.00           H  
HETATM   15  H3  UNL     1       2.186  -1.401   0.982  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.029  -0.377   1.850  1.00  0.00           H  
HETATM   17  H5  UNL     1      -0.327  -2.055   0.980  1.00  0.00           H  
HETATM   18  H6  UNL     1       0.553  -2.387  -1.592  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.610  -1.124  -1.205  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.068   0.967  -1.693  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.799   2.140  -0.911  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.018   1.384   1.652  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.980   2.346   0.548  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.524  -0.318   1.496  1.00  0.00           H  
HETATM   25  H13 UNL     1      -3.260   0.781   0.956  1.00  0.00           H  
CONECT    1    2   13
CONECT    2    3    9   14
CONECT    3    4   15   16
CONECT    4    5    6   17
CONECT    5   18
CONECT    6    7    8   11
CONECT    7   19
CONECT    8    9   20
CONECT    9   10   21
CONECT   10   11   22   23
CONECT   11   12   24
CONECT   12   25
END
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SMILES for HMDB0036383 (Calystegine B5)

OC1CC2NC1(O)C(O)CC2O
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INCHI for HMDB0036383 (Calystegine B5)

InChI=1S/C7H13NO4/c9-4-2-6(11)7(12)5(10)1-3(4)8-7/h3-6,8-12H,1-2H2
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC7H13NO4
Average Molecular Weight175.1824
Monoisotopic Molecular Weight175.084457909
IUPAC Name8-azabicyclo[3.2.1]octane-1,2,4,7-tetrol
Traditional Name8-azabicyclo[3.2.1]octane-1,2,4,7-tetrol
CAS Registry Number197565-91-6
SMILES
OC1CC2NC1(O)C(O)CC2O
InChI Identifier
InChI=1S/C7H13NO4/c9-4-2-6(11)7(12)5(10)1-3(4)8-7/h3-6,8-12H,1-2H2
InChI KeyDJTRTWALNSXKOG-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 locationSource
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 Solubility809 g/LALOGPS
logP-1.9ALOGPS
logP-2.4ChemAxon
logS0.66ALOGPS
pKa (Strongest Acidic)11.58ChemAxon
pKa (Strongest Basic)8.49ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area92.95 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity39.18 m³·mol⁻¹ChemAxon
Polarizability16.39 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+138.23631661259
DarkChem[M-H]-134.33631661259
DeepCCS[M+H]+132.52530932474
DeepCCS[M-H]-128.69730932474
DeepCCS[M-2H]-166.21330932474
DeepCCS[M+Na]+141.75230932474
AllCCS[M+H]+140.832859911
AllCCS[M+H-H2O]+136.632859911
AllCCS[M+NH4]+144.732859911
AllCCS[M+Na]+145.832859911
AllCCS[M-H]-132.232859911
AllCCS[M+Na-2H]-132.832859911
AllCCS[M+HCOO]-133.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Calystegine B5OC1CC2NC1(O)C(O)CC2O3490.4Standard polar33892256
Calystegine B5OC1CC2NC1(O)C(O)CC2O1609.5Standard non polar33892256
Calystegine B5OC1CC2NC1(O)C(O)CC2O1838.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Calystegine B5,1TMS,isomer #1C[Si](C)(C)OC1CC2NC1(O)C(O)CC2O1863.6Semi standard non polar33892256
Calystegine B5,1TMS,isomer #2C[Si](C)(C)OC12NC(CC1O)C(O)CC2O1871.1Semi standard non polar33892256
Calystegine B5,1TMS,isomer #3C[Si](C)(C)OC1CC(O)C2CC(O)C1(O)N21827.4Semi standard non polar33892256
Calystegine B5,1TMS,isomer #4C[Si](C)(C)OC1CC(O)C2(O)NC1CC2O1859.8Semi standard non polar33892256
Calystegine B5,1TMS,isomer #5C[Si](C)(C)N1C2CC(O)C1(O)C(O)CC2O1844.0Semi standard non polar33892256
Calystegine B5,2TMS,isomer #1C[Si](C)(C)OC1CC2NC1(O[Si](C)(C)C)C(O)CC2O1876.3Semi standard non polar33892256
Calystegine B5,2TMS,isomer #10C[Si](C)(C)OC1CC(O)C2(O)C(O)CC1N2[Si](C)(C)C1870.6Semi standard non polar33892256
Calystegine B5,2TMS,isomer #2C[Si](C)(C)OC1CC(O)C2CC(O[Si](C)(C)C)C1(O)N21848.3Semi standard non polar33892256
Calystegine B5,2TMS,isomer #3C[Si](C)(C)OC1CC(O)C2(O)NC1CC2O[Si](C)(C)C1893.7Semi standard non polar33892256
Calystegine B5,2TMS,isomer #4C[Si](C)(C)OC1CC2C(O)CC(O)C1(O)N2[Si](C)(C)C1870.2Semi standard non polar33892256
Calystegine B5,2TMS,isomer #5C[Si](C)(C)OC1CC(O)C2(O[Si](C)(C)C)NC1CC2O1874.6Semi standard non polar33892256
Calystegine B5,2TMS,isomer #6C[Si](C)(C)OC1CC(O)C2CC(O)C1(O[Si](C)(C)C)N21852.1Semi standard non polar33892256
Calystegine B5,2TMS,isomer #7C[Si](C)(C)OC12C(O)CC(O)C(CC1O)N2[Si](C)(C)C1873.8Semi standard non polar33892256
Calystegine B5,2TMS,isomer #8C[Si](C)(C)OC1CC(O[Si](C)(C)C)C2(O)NC1CC2O1842.6Semi standard non polar33892256
Calystegine B5,2TMS,isomer #9C[Si](C)(C)OC1CC(O)C2CC(O)C1(O)N2[Si](C)(C)C1844.5Semi standard non polar33892256
Calystegine B5,3TMS,isomer #1C[Si](C)(C)OC1CC(O)C2CC(O[Si](C)(C)C)C1(O[Si](C)(C)C)N21844.9Semi standard non polar33892256
Calystegine B5,3TMS,isomer #10C[Si](C)(C)OC1CC(O[Si](C)(C)C)C2(O)C(O)CC1N2[Si](C)(C)C1874.0Semi standard non polar33892256
Calystegine B5,3TMS,isomer #2C[Si](C)(C)OC1CC(O)C2(O[Si](C)(C)C)NC1CC2O[Si](C)(C)C1867.8Semi standard non polar33892256
Calystegine B5,3TMS,isomer #3C[Si](C)(C)OC1CC2C(O)CC(O)C1(O[Si](C)(C)C)N2[Si](C)(C)C1897.7Semi standard non polar33892256
Calystegine B5,3TMS,isomer #4C[Si](C)(C)OC1CC(O[Si](C)(C)C)C2(O)NC1CC2O[Si](C)(C)C1825.0Semi standard non polar33892256
Calystegine B5,3TMS,isomer #5C[Si](C)(C)OC1CC(O)C2CC(O[Si](C)(C)C)C1(O)N2[Si](C)(C)C1881.3Semi standard non polar33892256
Calystegine B5,3TMS,isomer #6C[Si](C)(C)OC1CC(O)C2(O)C(O[Si](C)(C)C)CC1N2[Si](C)(C)C1894.9Semi standard non polar33892256
Calystegine B5,3TMS,isomer #7C[Si](C)(C)OC1CC(O[Si](C)(C)C)C2(O[Si](C)(C)C)NC1CC2O1845.1Semi standard non polar33892256
Calystegine B5,3TMS,isomer #8C[Si](C)(C)OC1CC(O)C2(O[Si](C)(C)C)C(O)CC1N2[Si](C)(C)C1904.7Semi standard non polar33892256
Calystegine B5,3TMS,isomer #9C[Si](C)(C)OC1CC(O)C2CC(O)C1(O[Si](C)(C)C)N2[Si](C)(C)C1886.5Semi standard non polar33892256
Calystegine B5,4TMS,isomer #1C[Si](C)(C)OC1CC(O[Si](C)(C)C)C2(O[Si](C)(C)C)NC1CC2O[Si](C)(C)C1836.3Semi standard non polar33892256
Calystegine B5,4TMS,isomer #2C[Si](C)(C)OC1CC(O)C2CC(O[Si](C)(C)C)C1(O[Si](C)(C)C)N2[Si](C)(C)C1927.6Semi standard non polar33892256
Calystegine B5,4TMS,isomer #3C[Si](C)(C)OC1CC(O)C2(O[Si](C)(C)C)C(O[Si](C)(C)C)CC1N2[Si](C)(C)C1931.2Semi standard non polar33892256
Calystegine B5,4TMS,isomer #4C[Si](C)(C)OC1CC(O[Si](C)(C)C)C2(O)C(O[Si](C)(C)C)CC1N2[Si](C)(C)C1905.4Semi standard non polar33892256
Calystegine B5,4TMS,isomer #5C[Si](C)(C)OC1CC(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(O)CC1N2[Si](C)(C)C1930.7Semi standard non polar33892256
Calystegine B5,5TMS,isomer #1C[Si](C)(C)OC1CC(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(O[Si](C)(C)C)CC1N2[Si](C)(C)C1982.2Semi standard non polar33892256
Calystegine B5,5TMS,isomer #1C[Si](C)(C)OC1CC(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(O[Si](C)(C)C)CC1N2[Si](C)(C)C1967.9Standard non polar33892256
Calystegine B5,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1CC2NC1(O)C(O)CC2O2096.2Semi standard non polar33892256
Calystegine B5,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC12NC(CC1O)C(O)CC2O2101.1Semi standard non polar33892256
Calystegine B5,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1CC(O)C2CC(O)C1(O)N22068.2Semi standard non polar33892256
Calystegine B5,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1CC(O)C2(O)NC1CC2O2087.0Semi standard non polar33892256
Calystegine B5,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)N1C2CC(O)C1(O)C(O)CC2O2058.3Semi standard non polar33892256
Calystegine B5,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1CC2NC1(O[Si](C)(C)C(C)(C)C)C(O)CC2O2319.7Semi standard non polar33892256
Calystegine B5,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1CC(O)C2(O)C(O)CC1N2[Si](C)(C)C(C)(C)C2321.1Semi standard non polar33892256
Calystegine B5,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1CC(O)C2CC(O[Si](C)(C)C(C)(C)C)C1(O)N22304.1Semi standard non polar33892256
Calystegine B5,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1CC(O)C2(O)NC1CC2O[Si](C)(C)C(C)(C)C2334.8Semi standard non polar33892256
Calystegine B5,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1CC2C(O)CC(O)C1(O)N2[Si](C)(C)C(C)(C)C2329.6Semi standard non polar33892256
Calystegine B5,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1CC(O)C2(O[Si](C)(C)C(C)(C)C)NC1CC2O2295.2Semi standard non polar33892256
Calystegine B5,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1CC(O)C2CC(O)C1(O[Si](C)(C)C(C)(C)C)N22300.4Semi standard non polar33892256
Calystegine B5,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC12C(O)CC(O)C(CC1O)N2[Si](C)(C)C(C)(C)C2321.6Semi standard non polar33892256
Calystegine B5,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1CC(O[Si](C)(C)C(C)(C)C)C2(O)NC1CC2O2300.4Semi standard non polar33892256
Calystegine B5,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1CC(O)C2CC(O)C1(O)N2[Si](C)(C)C(C)(C)C2298.5Semi standard non polar33892256
Calystegine B5,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1CC(O)C2CC(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)N22483.5Semi standard non polar33892256
Calystegine B5,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1CC(O[Si](C)(C)C(C)(C)C)C2(O)C(O)CC1N2[Si](C)(C)C(C)(C)C2543.8Semi standard non polar33892256
Calystegine B5,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1CC(O)C2(O[Si](C)(C)C(C)(C)C)NC1CC2O[Si](C)(C)C(C)(C)C2501.1Semi standard non polar33892256
Calystegine B5,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1CC2C(O)CC(O)C1(O[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C2550.3Semi standard non polar33892256
Calystegine B5,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1CC(O[Si](C)(C)C(C)(C)C)C2(O)NC1CC2O[Si](C)(C)C(C)(C)C2485.2Semi standard non polar33892256
Calystegine B5,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1CC(O)C2CC(O[Si](C)(C)C(C)(C)C)C1(O)N2[Si](C)(C)C(C)(C)C2535.9Semi standard non polar33892256
Calystegine B5,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1CC(O)C2(O)C(O[Si](C)(C)C(C)(C)C)CC1N2[Si](C)(C)C(C)(C)C2560.6Semi standard non polar33892256
Calystegine B5,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1CC(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)NC1CC2O2486.9Semi standard non polar33892256
Calystegine B5,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1CC(O)C2(O[Si](C)(C)C(C)(C)C)C(O)CC1N2[Si](C)(C)C(C)(C)C2546.3Semi standard non polar33892256
Calystegine B5,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1CC(O)C2CC(O)C1(O[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C2540.7Semi standard non polar33892256
Calystegine B5,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1CC(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)NC1CC2O[Si](C)(C)C(C)(C)C2706.7Semi standard non polar33892256
Calystegine B5,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1CC(O)C2CC(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C2795.0Semi standard non polar33892256
Calystegine B5,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1CC(O)C2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC1N2[Si](C)(C)C(C)(C)C2793.5Semi standard non polar33892256
Calystegine B5,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1CC(O[Si](C)(C)C(C)(C)C)C2(O)C(O[Si](C)(C)C(C)(C)C)CC1N2[Si](C)(C)C(C)(C)C2786.5Semi standard non polar33892256
Calystegine B5,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1CC(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C(O)CC1N2[Si](C)(C)C(C)(C)C2789.8Semi standard non polar33892256
Calystegine B5,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1CC(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC1N2[Si](C)(C)C(C)(C)C3006.6Semi standard non polar33892256
Calystegine B5,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1CC(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC1N2[Si](C)(C)C(C)(C)C2940.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Calystegine B5 GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uea-2900000000-ab50a287c7db6b39645a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Calystegine B5 GC-MS (4 TMS) - 70eV, Positivesplash10-006t-3019100000-f657c81c8851994559d22017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Calystegine B5 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 B5 10V, Positive-QTOFsplash10-0a6r-0900000000-dc612cff03529ea34e8a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calystegine B5 20V, Positive-QTOFsplash10-0a4i-0900000000-3038da0b66ef0dcee2172016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calystegine B5 40V, Positive-QTOFsplash10-0pb9-9800000000-a1f1fee941223383a87b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calystegine B5 10V, Negative-QTOFsplash10-00di-0900000000-98301c3007fc299c23542016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calystegine B5 20V, Negative-QTOFsplash10-05fr-0900000000-4b8f41d50ae58477cfce2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calystegine B5 40V, Negative-QTOFsplash10-0fkc-9600000000-ab42624127cd675c2b5f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calystegine B5 10V, Positive-QTOFsplash10-004i-0900000000-b7ab8f34cc5b575b55982021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calystegine B5 20V, Positive-QTOFsplash10-004i-0900000000-38197396771793c08cfb2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calystegine B5 40V, Positive-QTOFsplash10-03di-6900000000-abbb2d8a80ae57e077332021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calystegine B5 10V, Negative-QTOFsplash10-00di-0900000000-977955b2a58b98d749112021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calystegine B5 20V, Negative-QTOFsplash10-0089-0900000000-0954917e523ca9fd578d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calystegine B5 40V, Negative-QTOFsplash10-0006-6900000000-e0271e673bd6fefb7e632021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 IDFDB015261
KNApSAcK IDC00036867
Chemspider ID35014135
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101411237
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .