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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:39:31 UTC

Update Date

2021-09-26 23:07:15 UTC

HMDB ID

HMDB0253800

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Kifunensine

Description

Kifunensine belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Based on a literature review a significant number of articles have been published on Kifunensine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Kifunensine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Kifunensine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652309112114392D          

 16 17  0  0  0  0            999 V2000
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  6 12  1  0  0  0  0
  5 13  1  0  0  0  0
  4 14  1  0  0  0  0
  3 15  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253800

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1C(O)C(O)C(O)C2NC(=O)C(=O)N12

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2O6/c11-1-2-3(12)4(13)5(14)6-9-7(15)8(16)10(2)6/h2-6,11-14H,1H2,(H,9,15)

> <INCHI_KEY>
OIURYJWYVIAOCW-UHFFFAOYSA-N

> <FORMULA>
C8H12N2O6

> <MOLECULAR_WEIGHT>
232.192

> <EXACT_MASS>
232.069536114

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.418284565927898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,7,8-trihydroxy-5-(hydroxymethyl)-octahydroimidazo[1,2-a]pyridine-2,3-dione

> <ALOGPS_LOGP>
-2.47

> <JCHEM_LOGP>
-3.745120184

> <ALOGPS_LOGS>
-0.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.679862245512101

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.937172103150155

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7973834143597296

> <JCHEM_POLAR_SURFACE_AREA>
130.33

> <JCHEM_REFRACTIVITY>
47.42269999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7,8-trihydroxy-5-(hydroxymethyl)-hexahydroimidazo[1,2-a]pyridine-2,3-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       6.121   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       4.787   1.540   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.846   3.481   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.877   0.770   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       3.322  -0.476   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       6.121  -2.310   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       8.788  -0.770   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       8.788   2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.787   4.620   0.000  0.00  0.00           O+0
CONECT    1    2   16                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3    5   14                                                  
CONECT    5    4    6   13                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    6                                                       
CONECT   13    5                                                            
CONECT   14    4                                                            
CONECT   15    3                                                            
CONECT   16    1                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0253800
HETATM    1  O1  UNL     1      -2.147   3.793   0.257  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.573   2.688   0.102  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.898   1.469   0.759  1.00  0.00           N  
HETATM    4  C2  UNL     1      -1.387   0.423  -0.107  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.248  -0.876   0.574  1.00  0.00           C  
HETATM    6  O2  UNL     1      -2.496  -1.539   0.500  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.126  -1.746   0.149  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.655  -2.184   1.247  1.00  0.00           O  
HETATM    9  C5  UNL     1       0.746  -1.214  -0.934  1.00  0.00           C  
HETATM   10  O4  UNL     1       1.919  -1.969  -0.958  1.00  0.00           O  
HETATM   11  C6  UNL     1       1.049   0.256  -0.825  1.00  0.00           C  
HETATM   12  C7  UNL     1       2.100   0.544   0.234  1.00  0.00           C  
HETATM   13  O5  UNL     1       1.691   0.225   1.506  1.00  0.00           O  
HETATM   14  N2  UNL     1      -0.162   0.997  -0.597  1.00  0.00           N  
HETATM   15  C8  UNL     1      -0.434   2.381  -0.788  1.00  0.00           C  
HETATM   16  O6  UNL     1       0.150   3.209  -1.549  1.00  0.00           O  
HETATM   17  H1  UNL     1      -2.404   1.349   1.682  1.00  0.00           H  
HETATM   18  H2  UNL     1      -2.093   0.377  -0.983  1.00  0.00           H  
HETATM   19  H3  UNL     1      -1.116  -0.675   1.678  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.634  -1.796  -0.467  1.00  0.00           H  
HETATM   21  H5  UNL     1      -0.580  -2.704  -0.247  1.00  0.00           H  
HETATM   22  H6  UNL     1       0.076  -2.079   2.045  1.00  0.00           H  
HETATM   23  H7  UNL     1       0.256  -1.377  -1.928  1.00  0.00           H  
HETATM   24  H8  UNL     1       2.406  -1.903  -1.798  1.00  0.00           H  
HETATM   25  H9  UNL     1       1.470   0.587  -1.797  1.00  0.00           H  
HETATM   26  H10 UNL     1       2.239   1.666   0.210  1.00  0.00           H  
HETATM   27  H11 UNL     1       3.088   0.134  -0.051  1.00  0.00           H  
HETATM   28  H12 UNL     1       2.455  -0.035   2.086  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   15
CONECT    3    4   17
CONECT    4    5   14   18
CONECT    5    6    7   19
CONECT    6   20
CONECT    7    8    9   21
CONECT    8   22
CONECT    9   10   11   23
CONECT   10   24
CONECT   11   12   14   25
CONECT   12   13   26   27
CONECT   13   28
CONECT   14   15
CONECT   15   16   16
END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₈H₁₂N₂O₆

Average Molecular Weight

232.192

Monoisotopic Molecular Weight

232.069536114

IUPAC Name

6,7,8-trihydroxy-5-(hydroxymethyl)-octahydroimidazo[1,2-a]pyridine-2,3-dione

Traditional Name

6,7,8-trihydroxy-5-(hydroxymethyl)-hexahydroimidazo[1,2-a]pyridine-2,3-dione

CAS Registry Number

Not Available

SMILES

OCC1C(O)C(O)C(O)C2NC(=O)C(=O)N12

InChI Identifier

InChI=1S/C8H12N2O6/c11-1-2-3(12)4(13)5(14)6-9-7(15)8(16)10(2)6/h2-6,11-14H,1H2,(H,9,15)

InChI Key

OIURYJWYVIAOCW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Imidazopyridine
Imidazolidinone
Piperidine
Imidazolidine
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Secondary carboxylic acid amide
Secondary alcohol
Azacycle
Organoheterocyclic compound
Polyol
Organooxygen compound
Organonitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0253800)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.5	ALOGPS
logP	-3.7	ChemAxon
logS	-0.09	ALOGPS
pKa (Strongest Acidic)	9.94	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	130.33 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	47.42 m³·mol⁻¹	ChemAxon
Polarizability	20.42 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	180.799	30932474
DeepCCS	[M+Na]+	156.661	30932474
AllCCS	[M+H]+	150.4	32859911
AllCCS	[M+H-H2O]+	146.5	32859911
AllCCS	[M+NH4]+	154.0	32859911
AllCCS	[M+Na]+	155.1	32859911
AllCCS	[M-H]-	144.5	32859911
AllCCS	[M+Na-2H]-	144.3	32859911
AllCCS	[M+HCOO]-	144.1	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Kifunensine,1TMS,isomer #1	C[Si](C)(C)OCC1C(O)C(O)C(O)C2NC(=O)C(=O)N12	2419.8	Semi standard non polar	33892256
Kifunensine,1TMS,isomer #1	C[Si](C)(C)OCC1C(O)C(O)C(O)C2NC(=O)C(=O)N12	2316.2	Standard non polar	33892256
Kifunensine,1TMS,isomer #1	C[Si](C)(C)OCC1C(O)C(O)C(O)C2NC(=O)C(=O)N12	4847.7	Standard polar	33892256
Kifunensine,1TMS,isomer #5	C[Si](C)(C)N1C(=O)C(=O)N2C(CO)C(O)C(O)C(O)C21	2321.7	Semi standard non polar	33892256
Kifunensine,1TMS,isomer #5	C[Si](C)(C)N1C(=O)C(=O)N2C(CO)C(O)C(O)C(O)C21	2222.8	Standard non polar	33892256
Kifunensine,1TMS,isomer #5	C[Si](C)(C)N1C(=O)C(=O)N2C(CO)C(O)C(O)C(O)C21	4237.5	Standard polar	33892256
Kifunensine,2TMS,isomer #1	C[Si](C)(C)OCC1C(O[Si](C)(C)C)C(O)C(O)C2NC(=O)C(=O)N12	2434.8	Semi standard non polar	33892256
Kifunensine,2TMS,isomer #1	C[Si](C)(C)OCC1C(O[Si](C)(C)C)C(O)C(O)C2NC(=O)C(=O)N12	2359.0	Standard non polar	33892256
Kifunensine,2TMS,isomer #1	C[Si](C)(C)OCC1C(O[Si](C)(C)C)C(O)C(O)C2NC(=O)C(=O)N12	4336.4	Standard polar	33892256
Kifunensine,2TMS,isomer #3	C[Si](C)(C)OCC1C(O)C(O)C(O[Si](C)(C)C)C2NC(=O)C(=O)N12	2442.5	Semi standard non polar	33892256
Kifunensine,2TMS,isomer #3	C[Si](C)(C)OCC1C(O)C(O)C(O[Si](C)(C)C)C2NC(=O)C(=O)N12	2359.9	Standard non polar	33892256
Kifunensine,2TMS,isomer #3	C[Si](C)(C)OCC1C(O)C(O)C(O[Si](C)(C)C)C2NC(=O)C(=O)N12	4316.6	Standard polar	33892256
Kifunensine,2TMS,isomer #4	C[Si](C)(C)OCC1C(O)C(O)C(O)C2N1C(=O)C(=O)N2[Si](C)(C)C	2338.5	Semi standard non polar	33892256
Kifunensine,2TMS,isomer #4	C[Si](C)(C)OCC1C(O)C(O)C(O)C2N1C(=O)C(=O)N2[Si](C)(C)C	2320.6	Standard non polar	33892256
Kifunensine,2TMS,isomer #4	C[Si](C)(C)OCC1C(O)C(O)C(O)C2N1C(=O)C(=O)N2[Si](C)(C)C	3667.2	Standard polar	33892256
Kifunensine,2TMS,isomer #5	C[Si](C)(C)OC1C(O)C2NC(=O)C(=O)N2C(CO)C1O[Si](C)(C)C	2426.9	Semi standard non polar	33892256
Kifunensine,2TMS,isomer #5	C[Si](C)(C)OC1C(O)C2NC(=O)C(=O)N2C(CO)C1O[Si](C)(C)C	2280.0	Standard non polar	33892256
Kifunensine,2TMS,isomer #5	C[Si](C)(C)OC1C(O)C2NC(=O)C(=O)N2C(CO)C1O[Si](C)(C)C	4308.5	Standard polar	33892256
Kifunensine,2TMS,isomer #7	C[Si](C)(C)OC1C(O)C(O)C2N(C(=O)C(=O)N2[Si](C)(C)C)C1CO	2335.2	Semi standard non polar	33892256
Kifunensine,2TMS,isomer #7	C[Si](C)(C)OC1C(O)C(O)C2N(C(=O)C(=O)N2[Si](C)(C)C)C1CO	2249.6	Standard non polar	33892256
Kifunensine,2TMS,isomer #7	C[Si](C)(C)OC1C(O)C(O)C2N(C(=O)C(=O)N2[Si](C)(C)C)C1CO	3612.4	Standard polar	33892256
Kifunensine,2TMS,isomer #8	C[Si](C)(C)OC1C(O)C(CO)N2C(=O)C(=O)NC2C1O[Si](C)(C)C	2423.6	Semi standard non polar	33892256
Kifunensine,2TMS,isomer #8	C[Si](C)(C)OC1C(O)C(CO)N2C(=O)C(=O)NC2C1O[Si](C)(C)C	2285.1	Standard non polar	33892256
Kifunensine,2TMS,isomer #8	C[Si](C)(C)OC1C(O)C(CO)N2C(=O)C(=O)NC2C1O[Si](C)(C)C	4280.6	Standard polar	33892256
Kifunensine,2TMS,isomer #9	C[Si](C)(C)OC1C(O)C(CO)N2C(=O)C(=O)N([Si](C)(C)C)C2C1O	2356.0	Semi standard non polar	33892256
Kifunensine,2TMS,isomer #9	C[Si](C)(C)OC1C(O)C(CO)N2C(=O)C(=O)N([Si](C)(C)C)C2C1O	2249.8	Standard non polar	33892256
Kifunensine,2TMS,isomer #9	C[Si](C)(C)OC1C(O)C(CO)N2C(=O)C(=O)N([Si](C)(C)C)C2C1O	3641.7	Standard polar	33892256
Kifunensine,3TMS,isomer #1	C[Si](C)(C)OCC1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2NC(=O)C(=O)N12	2461.2	Semi standard non polar	33892256
Kifunensine,3TMS,isomer #1	C[Si](C)(C)OCC1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2NC(=O)C(=O)N12	2401.9	Standard non polar	33892256
Kifunensine,3TMS,isomer #1	C[Si](C)(C)OCC1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2NC(=O)C(=O)N12	3886.3	Standard polar	33892256
Kifunensine,3TMS,isomer #6	C[Si](C)(C)OCC1C(O)C(O)C(O[Si](C)(C)C)C2N1C(=O)C(=O)N2[Si](C)(C)C	2371.4	Semi standard non polar	33892256
Kifunensine,3TMS,isomer #6	C[Si](C)(C)OCC1C(O)C(O)C(O[Si](C)(C)C)C2N1C(=O)C(=O)N2[Si](C)(C)C	2361.8	Standard non polar	33892256
Kifunensine,3TMS,isomer #6	C[Si](C)(C)OCC1C(O)C(O)C(O[Si](C)(C)C)C2N1C(=O)C(=O)N2[Si](C)(C)C	3170.9	Standard polar	33892256
Kifunensine,3TMS,isomer #9	C[Si](C)(C)OC1C(O)C(O[Si](C)(C)C)C2N(C(=O)C(=O)N2[Si](C)(C)C)C1CO	2352.3	Semi standard non polar	33892256
Kifunensine,3TMS,isomer #9	C[Si](C)(C)OC1C(O)C(O[Si](C)(C)C)C2N(C(=O)C(=O)N2[Si](C)(C)C)C1CO	2312.9	Standard non polar	33892256
Kifunensine,3TMS,isomer #9	C[Si](C)(C)OC1C(O)C(O[Si](C)(C)C)C2N(C(=O)C(=O)N2[Si](C)(C)C)C1CO	3182.3	Standard polar	33892256
Kifunensine,4TMS,isomer #1	C[Si](C)(C)OCC1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2NC(=O)C(=O)N12	2418.7	Semi standard non polar	33892256
Kifunensine,4TMS,isomer #1	C[Si](C)(C)OCC1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2NC(=O)C(=O)N12	2424.0	Standard non polar	33892256
Kifunensine,4TMS,isomer #1	C[Si](C)(C)OCC1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2NC(=O)C(=O)N12	3570.8	Standard polar	33892256
Kifunensine,5TMS,isomer #1	C[Si](C)(C)OCC1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2N1C(=O)C(=O)N2[Si](C)(C)C	2406.1	Semi standard non polar	33892256
Kifunensine,5TMS,isomer #1	C[Si](C)(C)OCC1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2N1C(=O)C(=O)N2[Si](C)(C)C	2405.6	Standard non polar	33892256
Kifunensine,5TMS,isomer #1	C[Si](C)(C)OCC1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2N1C(=O)C(=O)N2[Si](C)(C)C	2570.8	Standard polar	33892256
Kifunensine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)N2C(=O)C(=O)NC2C1O	2701.5	Semi standard non polar	33892256
Kifunensine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)N2C(=O)C(=O)NC2C1O	2528.9	Standard non polar	33892256
Kifunensine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)N2C(=O)C(=O)NC2C1O	4750.0	Standard polar	33892256
Kifunensine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(CO)N2C(=O)C(=O)NC12	2683.2	Semi standard non polar	33892256
Kifunensine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(CO)N2C(=O)C(=O)NC12	2534.6	Standard non polar	33892256
Kifunensine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(CO)N2C(=O)C(=O)NC12	4695.3	Standard polar	33892256
Kifunensine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(CO)N2C(=O)C(=O)N([Si](C)(C)C(C)(C)C)C12	2833.9	Semi standard non polar	33892256
Kifunensine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(CO)N2C(=O)C(=O)N([Si](C)(C)C(C)(C)C)C12	2735.4	Standard non polar	33892256
Kifunensine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(CO)N2C(=O)C(=O)N([Si](C)(C)C(C)(C)C)C12	3567.0	Standard polar	33892256
Kifunensine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2NC(=O)C(=O)N12	2919.6	Semi standard non polar	33892256
Kifunensine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2NC(=O)C(=O)N12	2854.8	Standard non polar	33892256
Kifunensine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2NC(=O)C(=O)N12	4261.9	Standard polar	33892256
Kifunensine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C2NC(=O)C(=O)N2C(CO)C1O[Si](C)(C)C(C)(C)C	2898.8	Semi standard non polar	33892256
Kifunensine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C2NC(=O)C(=O)N2C(CO)C1O[Si](C)(C)C(C)(C)C	2800.0	Standard non polar	33892256
Kifunensine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C2NC(=O)C(=O)N2C(CO)C1O[Si](C)(C)C(C)(C)C	4257.5	Standard polar	33892256
Kifunensine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)N2C(=O)C(=O)N([Si](C)(C)C(C)(C)C)C2C1O	2827.6	Semi standard non polar	33892256
Kifunensine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)N2C(=O)C(=O)N([Si](C)(C)C(C)(C)C)C2C1O	2725.1	Standard non polar	33892256
Kifunensine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)N2C(=O)C(=O)N([Si](C)(C)C(C)(C)C)C2C1O	3582.6	Standard polar	33892256
Kifunensine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2NC(=O)C(=O)N12	3074.2	Semi standard non polar	33892256
Kifunensine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2NC(=O)C(=O)N12	3104.6	Standard non polar	33892256
Kifunensine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2NC(=O)C(=O)N12	3910.9	Standard polar	33892256
Kifunensine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)N2C(=O)C(=O)N([Si](C)(C)C(C)(C)C)C2C1O[Si](C)(C)C(C)(C)C	3033.2	Semi standard non polar	33892256
Kifunensine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)N2C(=O)C(=O)N([Si](C)(C)C(C)(C)C)C2C1O[Si](C)(C)C(C)(C)C	2965.5	Standard non polar	33892256
Kifunensine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)N2C(=O)C(=O)N([Si](C)(C)C(C)(C)C)C2C1O[Si](C)(C)C(C)(C)C	3309.9	Standard polar	33892256
Kifunensine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2NC(=O)C(=O)N12	3077.3	Semi standard non polar	33892256
Kifunensine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2NC(=O)C(=O)N12	3109.9	Standard non polar	33892256
Kifunensine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2NC(=O)C(=O)N12	3975.9	Standard polar	33892256
Kifunensine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C2N1C(=O)C(=O)N2[Si](C)(C)C(C)(C)C	3041.7	Semi standard non polar	33892256
Kifunensine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C2N1C(=O)C(=O)N2[Si](C)(C)C(C)(C)C	3011.0	Standard non polar	33892256
Kifunensine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C2N1C(=O)C(=O)N2[Si](C)(C)C(C)(C)C	3321.8	Standard polar	33892256
Kifunensine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2NC(=O)C(=O)N12	3073.5	Semi standard non polar	33892256
Kifunensine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2NC(=O)C(=O)N12	3092.0	Standard non polar	33892256
Kifunensine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2NC(=O)C(=O)N12	3878.2	Standard polar	33892256
Kifunensine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C2N1C(=O)C(=O)N2[Si](C)(C)C(C)(C)C	3045.3	Semi standard non polar	33892256
Kifunensine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C2N1C(=O)C(=O)N2[Si](C)(C)C(C)(C)C	2997.3	Standard non polar	33892256
Kifunensine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C2N1C(=O)C(=O)N2[Si](C)(C)C(C)(C)C	3344.2	Standard polar	33892256
Kifunensine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2N1C(=O)C(=O)N2[Si](C)(C)C(C)(C)C	3049.4	Semi standard non polar	33892256
Kifunensine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2N1C(=O)C(=O)N2[Si](C)(C)C(C)(C)C	3015.5	Standard non polar	33892256
Kifunensine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2N1C(=O)C(=O)N2[Si](C)(C)C(C)(C)C	3323.8	Standard polar	33892256
Kifunensine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O[Si](C)(C)C(C)(C)C)C(CO)N2C(=O)C(=O)NC2C1O[Si](C)(C)C(C)(C)C	3051.6	Semi standard non polar	33892256
Kifunensine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O[Si](C)(C)C(C)(C)C)C(CO)N2C(=O)C(=O)NC2C1O[Si](C)(C)C(C)(C)C	3040.5	Standard non polar	33892256
Kifunensine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O[Si](C)(C)C(C)(C)C)C(CO)N2C(=O)C(=O)NC2C1O[Si](C)(C)C(C)(C)C	3848.4	Standard polar	33892256
Kifunensine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(O)C2N(C(=O)C(=O)N2[Si](C)(C)C(C)(C)C)C(CO)C1O[Si](C)(C)C(C)(C)C	3027.3	Semi standard non polar	33892256
Kifunensine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(O)C2N(C(=O)C(=O)N2[Si](C)(C)C(C)(C)C)C(CO)C1O[Si](C)(C)C(C)(C)C	2960.2	Standard non polar	33892256
Kifunensine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(O)C2N(C(=O)C(=O)N2[Si](C)(C)C(C)(C)C)C(CO)C1O[Si](C)(C)C(C)(C)C	3302.5	Standard polar	33892256
Kifunensine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(O)C(O[Si](C)(C)C(C)(C)C)C2N(C(=O)C(=O)N2[Si](C)(C)C(C)(C)C)C1CO	3035.8	Semi standard non polar	33892256
Kifunensine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(O)C(O[Si](C)(C)C(C)(C)C)C2N(C(=O)C(=O)N2[Si](C)(C)C(C)(C)C)C1CO	2989.4	Standard non polar	33892256
Kifunensine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(O)C(O[Si](C)(C)C(C)(C)C)C2N(C(=O)C(=O)N2[Si](C)(C)C(C)(C)C)C1CO	3329.9	Standard polar	33892256
Kifunensine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1C(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)C2NC(=O)C(=O)N12	3229.4	Semi standard non polar	33892256
Kifunensine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1C(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)C2NC(=O)C(=O)N12	3260.1	Standard non polar	33892256
Kifunensine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1C(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)C2NC(=O)C(=O)N12	3691.7	Standard polar	33892256
Kifunensine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2N1C(=O)C(=O)N2[Si](C)(C)C(C)(C)C	3248.8	Semi standard non polar	33892256
Kifunensine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2N1C(=O)C(=O)N2[Si](C)(C)C(C)(C)C	3204.4	Standard non polar	33892256
Kifunensine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2N1C(=O)C(=O)N2[Si](C)(C)C(C)(C)C	3164.7	Standard polar	33892256
Kifunensine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2N1C(=O)C(=O)N2[Si](C)(C)C(C)(C)C	3244.9	Semi standard non polar	33892256
Kifunensine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2N1C(=O)C(=O)N2[Si](C)(C)C(C)(C)C	3231.6	Standard non polar	33892256
Kifunensine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2N1C(=O)C(=O)N2[Si](C)(C)C(C)(C)C	3178.2	Standard polar	33892256
Kifunensine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2N1C(=O)C(=O)N2[Si](C)(C)C(C)(C)C	3245.3	Semi standard non polar	33892256
Kifunensine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2N1C(=O)C(=O)N2[Si](C)(C)C(C)(C)C	3209.2	Standard non polar	33892256
Kifunensine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2N1C(=O)C(=O)N2[Si](C)(C)C(C)(C)C	3161.6	Standard polar	33892256
Kifunensine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O[Si](C)(C)C(C)(C)C)C(CO)N2C(=O)C(=O)N([Si](C)(C)C(C)(C)C)C2C1O[Si](C)(C)C(C)(C)C	3212.1	Semi standard non polar	33892256
Kifunensine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O[Si](C)(C)C(C)(C)C)C(CO)N2C(=O)C(=O)N([Si](C)(C)C(C)(C)C)C2C1O[Si](C)(C)C(C)(C)C	3181.2	Standard non polar	33892256
Kifunensine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O[Si](C)(C)C(C)(C)C)C(CO)N2C(=O)C(=O)N([Si](C)(C)C(C)(C)C)C2C1O[Si](C)(C)C(C)(C)C	3125.6	Standard polar	33892256
Kifunensine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1C(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)C2N1C(=O)C(=O)N2[Si](C)(C)C(C)(C)C	3429.0	Semi standard non polar	33892256
Kifunensine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1C(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)C2N1C(=O)C(=O)N2[Si](C)(C)C(C)(C)C	3395.5	Standard non polar	33892256
Kifunensine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1C(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)C2N1C(=O)C(=O)N2[Si](C)(C)C(C)(C)C	3026.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Kifunensine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fk9-9450000000-0406c85cccf395646ff0	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kifunensine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kifunensine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kifunensine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kifunensine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kifunensine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kifunensine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kifunensine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kifunensine GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kifunensine GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kifunensine GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kifunensine GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kifunensine GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kifunensine GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kifunensine GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kifunensine GC-MS (TMS_3_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kifunensine GC-MS (TMS_4_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kifunensine GC-MS (TMS_4_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kifunensine GC-MS (TMS_4_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kifunensine GC-MS (TMS_4_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kifunensine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kifunensine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kifunensine GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kifunensine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kifunensine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kifunensine 10V, Positive-QTOF	splash10-001i-0090000000-913bd998700035a20947	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kifunensine 20V, Positive-QTOF	splash10-0159-0190000000-21437ca2db75506bf352	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kifunensine 40V, Positive-QTOF	splash10-0h94-9620000000-99065dab6378c2904be3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kifunensine 10V, Negative-QTOF	splash10-001i-0090000000-30a27e4942d61a65e5d2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kifunensine 20V, Negative-QTOF	splash10-001i-0590000000-984a038265675bb89f2e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kifunensine 40V, Negative-QTOF	splash10-0006-9100000000-ee5d85ecc4ab9d9e1dba	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3697

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Kifunensine

METLIN ID

Not Available

PubChem Compound

3829

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Kifunensine (HMDB0253800)

MOL for HMDB0253800 (Kifunensine)

3D MOL for HMDB0253800 (Kifunensine)

3D SDF for HMDB0253800 (Kifunensine)

3D-SDF for HMDB0253800 (Kifunensine)

PDB for HMDB0253800 (Kifunensine)

3D PDB for HMDB0253800 (Kifunensine)

SMILES for HMDB0253800 (Kifunensine)

INCHI for HMDB0253800 (Kifunensine)

Structure for HMDB0253800 (Kifunensine)

3D Structure for HMDB0253800 (Kifunensine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra