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Showing metabocard for Cladinose (HMDB0250311)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:18:55 UTC
Update Date2021-09-26 23:01:42 UTC
HMDB IDHMDB0250311
Secondary Accession NumbersNone
Metabolite Identification
Common NameCladinose
DescriptionCladinose belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. Based on a literature review a significant number of articles have been published on Cladinose. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cladinose is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cladinose 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0250311 (Cladinose)


  Mrv1652309112109192D          

 12 11  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
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3D MOL for HMDB0250311 (Cladinose)

HMDB0250311
     RDKit          3D
Cladinose
 28 27  0  0  0  0  0  0  0  0999 V2000
   -1.6729   -1.4353    1.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5116   -1.1874    0.7797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941   -0.1846   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7112   -0.6802   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1795    1.0956    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5539    1.8107    1.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285    2.9440    1.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6210   -0.0822   -1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905   -1.3212   -1.7992 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503   -0.1381   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3476    1.1144    0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9016   -0.2338   -1.3704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4461   -2.2651    2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0295   -0.5829    2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5280   -1.7452    0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5730   -0.0039   -2.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6871   -0.4647   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5028   -1.7020   -1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2456    0.8691    0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2203    1.7836   -0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4643    1.2949    2.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351    0.7275   -1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6959   -2.0089   -1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592   -1.0239    0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1664    1.0675    1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667    1.9850   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4838    1.1971    0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305   -0.8301   -2.0590 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  3  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
M  END
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3D SDF for HMDB0250311 (Cladinose)


  Mrv1652309112109192D          

 12 11  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250311

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(C)(CC=O)C(O)C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O4/c1-6(10)7(11)8(2,12-3)4-5-9/h5-7,10-11H,4H2,1-3H3

> <INCHI_KEY>
AJSDVNKVGFVAQU-UHFFFAOYSA-N

> <FORMULA>
C8H16O4

> <MOLECULAR_WEIGHT>
176.212

> <EXACT_MASS>
176.104858995

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
18.178144223829243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-3-methoxy-3-methylhexanal

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-0.8825889636666666

> <ALOGPS_LOGS>
-0.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.606868047919551

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.005813218567237

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0509231673284214

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
43.8531

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-3-methoxy-3-methylhexanal

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0250311 (Cladinose)

HMDB0250311
     RDKit          3D
Cladinose
 28 27  0  0  0  0  0  0  0  0999 V2000
   -1.6729   -1.4353    1.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5116   -1.1874    0.7797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941   -0.1846   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7112   -0.6802   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1795    1.0956    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5539    1.8107    1.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285    2.9440    1.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6210   -0.0822   -1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905   -1.3212   -1.7992 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503   -0.1381   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3476    1.1144    0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9016   -0.2338   -1.3704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4461   -2.2651    2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0295   -0.5829    2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5280   -1.7452    0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5730   -0.0039   -2.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6871   -0.4647   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5028   -1.7020   -1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2456    0.8691    0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2203    1.7836   -0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4643    1.2949    2.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351    0.7275   -1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6959   -2.0089   -1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592   -1.0239    0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1664    1.0675    1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667    1.9850   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4838    1.1971    0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305   -0.8301   -2.0590 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  3  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
M  END
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PDB for HMDB0250311 (Cladinose)

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       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.770   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.540   5.335   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.770   6.668   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.206   1.897   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.127   2.667   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.850   1.334   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5    6    9                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    4   10                                                       
CONECT   10    9                                                            
CONECT   11    3                                                            
CONECT   12    2                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0250311 (Cladinose)

COMPND    HMDB0250311
HETATM    1  C1  UNL     1      -1.673  -1.435   1.452  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.512  -1.187   0.780  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.594  -0.185  -0.170  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.711  -0.680  -1.208  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.180   1.096   0.286  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.554   1.811   1.387  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.128   2.944   1.284  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.621  -0.082  -1.025  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.690  -1.321  -1.799  1.00  0.00           O  
HETATM   10  C7  UNL     1       1.950  -0.138  -0.300  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.348   1.114   0.415  1.00  0.00           C  
HETATM   12  O4  UNL     1       2.902  -0.234  -1.370  1.00  0.00           O  
HETATM   13  H1  UNL     1      -1.446  -2.265   2.187  1.00  0.00           H  
HETATM   14  H2  UNL     1      -2.029  -0.583   2.068  1.00  0.00           H  
HETATM   15  H3  UNL     1      -2.528  -1.745   0.821  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.573  -0.004  -2.069  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.687  -0.465  -0.755  1.00  0.00           H  
HETATM   18  H6  UNL     1      -1.503  -1.702  -1.493  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.246   0.869   0.583  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.220   1.784  -0.628  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.464   1.295   2.358  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.635   0.728  -1.744  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.696  -2.009  -1.064  1.00  0.00           H  
HETATM   24  H12 UNL     1       2.059  -1.024   0.333  1.00  0.00           H  
HETATM   25  H13 UNL     1       2.166   1.068   1.508  1.00  0.00           H  
HETATM   26  H14 UNL     1       1.967   1.985  -0.108  1.00  0.00           H  
HETATM   27  H15 UNL     1       3.484   1.197   0.332  1.00  0.00           H  
HETATM   28  H16 UNL     1       2.530  -0.830  -2.059  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3
CONECT    3    4    5    8
CONECT    4   16   17   18
CONECT    5    6   19   20
CONECT    6    7    7   21
CONECT    8    9   10   22
CONECT    9   23
CONECT   10   11   12   24
CONECT   11   25   26   27
CONECT   12   28
END
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SMILES for HMDB0250311 (Cladinose)

COC(C)(CC=O)C(O)C(C)O
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INCHI for HMDB0250311 (Cladinose)

InChI=1S/C8H16O4/c1-6(10)7(11)8(2,12-3)4-5-9/h5-7,10-11H,4H2,1-3H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC8H16O4
Average Molecular Weight176.212
Monoisotopic Molecular Weight176.104858995
IUPAC Name4,5-dihydroxy-3-methoxy-3-methylhexanal
Traditional Name4,5-dihydroxy-3-methoxy-3-methylhexanal
CAS Registry NumberNot Available
SMILES
COC(C)(CC=O)C(O)C(C)O
InChI Identifier
InChI=1S/C8H16O4/c1-6(10)7(11)8(2,12-3)4-5-9/h5-7,10-11H,4H2,1-3H3
InChI KeyAJSDVNKVGFVAQU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentMedium-chain aldehydes
Alternative Parents
Substituents
  • Medium-chain aldehyde
  • Monosaccharide
  • Alpha-hydrogen aldehyde
  • Secondary alcohol
  • 1,2-diol
  • Ether
  • Dialkyl ether
  • Organic oxide
  • Hydrocarbon derivative
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
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
logP-0.31ALOGPS
logP-0.88ChemAxon
logS-0.13ALOGPS
pKa (Strongest Acidic)13.01ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity43.85 m³·mol⁻¹ChemAxon
Polarizability18.18 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+141.01930932474
DeepCCS[M-H]-137.8930932474
DeepCCS[M-2H]-174.62430932474
DeepCCS[M+Na]+150.16230932474
AllCCS[M+H]+142.732859911
AllCCS[M+H-H2O]+138.932859911
AllCCS[M+NH4]+146.232859911
AllCCS[M+Na]+147.332859911
AllCCS[M-H]-138.832859911
AllCCS[M+Na-2H]-140.532859911
AllCCS[M+HCOO]-142.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CladinoseCOC(C)(CC=O)C(O)C(C)O2288.0Standard polar33892256
CladinoseCOC(C)(CC=O)C(O)C(C)O1213.8Standard non polar33892256
CladinoseCOC(C)(CC=O)C(O)C(C)O1328.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Cladinose,3TMS,isomer #1COC(C)(C=CO[Si](C)(C)C)C(O[Si](C)(C)C)C(C)O[Si](C)(C)C1584.6Semi standard non polar33892256
Cladinose,3TMS,isomer #1COC(C)(C=CO[Si](C)(C)C)C(O[Si](C)(C)C)C(C)O[Si](C)(C)C1501.4Standard non polar33892256
Cladinose,3TMS,isomer #1COC(C)(C=CO[Si](C)(C)C)C(O[Si](C)(C)C)C(C)O[Si](C)(C)C1571.5Standard polar33892256
Cladinose,3TBDMS,isomer #1COC(C)(C=CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C2212.5Semi standard non polar33892256
Cladinose,3TBDMS,isomer #1COC(C)(C=CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C2116.7Standard non polar33892256
Cladinose,3TBDMS,isomer #1COC(C)(C=CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C1932.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cladinose GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pvj-9700000000-fd2182bf23a876f5f2512021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cladinose GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cladinose GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cladinose GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cladinose GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cladinose GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cladinose GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cladinose GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cladinose GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cladinose GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cladinose GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cladinose GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cladinose GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cladinose GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cladinose 10V, Positive-QTOFsplash10-0a6r-6900000000-406bea5443d261d553c42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cladinose 20V, Positive-QTOFsplash10-0a4u-9200000000-ee1ede623db5041060e92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cladinose 40V, Positive-QTOFsplash10-0006-9000000000-1593478a79ab1ebb201c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cladinose 10V, Negative-QTOFsplash10-0fwi-5900000000-374fca7091a8aa2d893b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cladinose 20V, Negative-QTOFsplash10-059i-9000000000-94642020b63874b99c712021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cladinose 40V, Negative-QTOFsplash10-0006-9000000000-53c8bcae71196f00751c2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10643715
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCladinose
METLIN IDNot Available
PubChem Compound21894693
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. 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 ]