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Showing metabocard for D-Gluconamide (HMDB0252768)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 10:50:23 UTC
Update Date2021-09-26 23:05:35 UTC
HMDB IDHMDB0252768
Secondary Accession NumbersNone
Metabolite Identification
Common NameD-Gluconamide
DescriptionD-Gluconamide, also known as galactonamide, belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn. Based on a literature review a significant number of articles have been published on D-Gluconamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). D-gluconamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically D-Gluconamide 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 HMDB0252768 (D-Gluconamide)


  Mrv1652309112112502D          

 13 12  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    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  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
  2 12  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0252768 (D-Gluconamide)

HMDB0252768
     RDKit          3D
D-Gluconamide
 26 25  0  0  0  0  0  0  0  0999 V2000
    3.6466   -0.1222    1.0871 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6531   -0.3214    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6449   -1.4168   -0.4962 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6956    0.7257   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9691    1.9048    0.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579    0.4475    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539    0.2343    1.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3978   -0.6024   -0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1132   -1.8586   -0.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8635   -0.6766   -0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1340   -0.9591    0.8156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939    0.4442   -1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5185    1.6254   -0.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3954   -0.0666    2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610   -0.0228    0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8038    1.0615   -1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3311    2.6114    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2480    1.4518   -0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630   -0.7138    1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183   -0.4738   -1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3149   -2.2414    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2019   -1.6241   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8134   -1.6480    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7816    0.1712   -0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6033    0.6439   -2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5996    1.4258    0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  1  0
 13 26  1  0
M  END
Download

3D SDF for HMDB0252768 (D-Gluconamide)


  Mrv1652309112112502D          

 13 12  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    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  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
  2 12  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252768

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)C(O)C(O)C(O)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO6/c7-6(13)5(12)4(11)3(10)2(9)1-8/h2-5,8-12H,1H2,(H2,7,13)

> <INCHI_KEY>
JCZPMGDSEAFWDY-UHFFFAOYSA-N

> <FORMULA>
C6H13NO6

> <MOLECULAR_WEIGHT>
195.171

> <EXACT_MASS>
195.074287143

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.348306522650063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,5,6-pentahydroxyhexanamide

> <ALOGPS_LOGP>
-2.85

> <JCHEM_LOGP>
-4.216686924333333

> <ALOGPS_LOGS>
-0.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.977344288013068

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.008659718826744

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742205198502463

> <JCHEM_POLAR_SURFACE_AREA>
144.24

> <JCHEM_REFRACTIVITY>
40.093199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4,5,6-pentahydroxyhexanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0252768 (D-Gluconamide)

HMDB0252768
     RDKit          3D
D-Gluconamide
 26 25  0  0  0  0  0  0  0  0999 V2000
    3.6466   -0.1222    1.0871 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6531   -0.3214    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6449   -1.4168   -0.4962 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6956    0.7257   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9691    1.9048    0.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579    0.4475    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539    0.2343    1.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3978   -0.6024   -0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1132   -1.8586   -0.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8635   -0.6766   -0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1340   -0.9591    0.8156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939    0.4442   -1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5185    1.6254   -0.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3954   -0.0666    2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610   -0.0228    0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8038    1.0615   -1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3311    2.6114    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2480    1.4518   -0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630   -0.7138    1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183   -0.4738   -1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3149   -2.2414    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2019   -1.6241   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8134   -1.6480    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7816    0.1712   -0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6033    0.6439   -2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5996    1.4258    0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  1  0
 13 26  1  0
M  END
Download

PDB for HMDB0252768 (D-Gluconamide)

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       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       9.955   1.127   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       7.287   1.127   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       5.954   4.977   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.620   1.127   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.953   2.667   0.000  0.00  0.00           O+0
CONECT    1    2   13                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5                                                            
CONECT   10    4                                                            
CONECT   11    3                                                            
CONECT   12    2                                                            
CONECT   13    1                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0252768 (D-Gluconamide)

COMPND    HMDB0252768
HETATM    1  N1  UNL     1       3.647  -0.122   1.087  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.653  -0.321   0.094  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.645  -1.417  -0.496  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.696   0.726  -0.203  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.969   1.905   0.555  1.00  0.00           O  
HETATM    6  C3  UNL     1       0.258   0.448   0.067  1.00  0.00           C  
HETATM    7  O3  UNL     1       0.054   0.234   1.431  1.00  0.00           O  
HETATM    8  C4  UNL     1      -0.398  -0.602  -0.742  1.00  0.00           C  
HETATM    9  O4  UNL     1       0.113  -1.859  -0.397  1.00  0.00           O  
HETATM   10  C5  UNL     1      -1.863  -0.677  -0.525  1.00  0.00           C  
HETATM   11  O5  UNL     1      -2.134  -0.959   0.816  1.00  0.00           O  
HETATM   12  C6  UNL     1      -2.694   0.444  -1.018  1.00  0.00           C  
HETATM   13  O6  UNL     1      -2.519   1.625  -0.315  1.00  0.00           O  
HETATM   14  H1  UNL     1       3.395  -0.067   2.100  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.661  -0.023   0.860  1.00  0.00           H  
HETATM   16  H3  UNL     1       1.804   1.062  -1.264  1.00  0.00           H  
HETATM   17  H4  UNL     1       1.331   2.611   0.284  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.248   1.452  -0.122  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.163  -0.714   1.684  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.218  -0.474  -1.833  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.315  -2.241   0.393  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.202  -1.624  -1.070  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.813  -1.648   0.937  1.00  0.00           H  
HETATM   24  H11 UNL     1      -3.782   0.171  -0.877  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.603   0.644  -2.102  1.00  0.00           H  
HETATM   26  H13 UNL     1      -2.600   1.426   0.655  1.00  0.00           H  
CONECT    1    2   14   15
CONECT    2    3    3    4
CONECT    4    5    6   16
CONECT    5   17
CONECT    6    7    8   18
CONECT    7   19
CONECT    8    9   10   20
CONECT    9   21
CONECT   10   11   12   22
CONECT   11   23
CONECT   12   13   24   25
CONECT   13   26
END
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SMILES for HMDB0252768 (D-Gluconamide)

NC(=O)C(O)C(O)C(O)C(O)CO
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INCHI for HMDB0252768 (D-Gluconamide)

InChI=1S/C6H13NO6/c7-6(13)5(12)4(11)3(10)2(9)1-8/h2-5,8-12H,1H2,(H2,7,13)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
GalactonamideMeSH
Chemical FormulaC6H13NO6
Average Molecular Weight195.171
Monoisotopic Molecular Weight195.074287143
IUPAC Name2,3,4,5,6-pentahydroxyhexanamide
Traditional Name2,3,4,5,6-pentahydroxyhexanamide
CAS Registry NumberNot Available
SMILES
NC(=O)C(O)C(O)C(O)C(O)CO
InChI Identifier
InChI=1S/C6H13NO6/c7-6(13)5(12)4(11)3(10)2(9)1-8/h2-5,8-12H,1H2,(H2,7,13)
InChI KeyJCZPMGDSEAFWDY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentMonosaccharides
Alternative Parents
Substituents
  • Fatty amide
  • Monosaccharide
  • Fatty acyl
  • Carboxamide group
  • Primary carboxylic acid amide
  • Secondary alcohol
  • Carboxylic acid derivative
  • Polyol
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Alcohol
  • Organic nitrogen compound
  • Carbonyl group
  • Primary alcohol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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-2.8ALOGPS
logP-4.2ChemAxon
logS-0.07ALOGPS
pKa (Strongest Acidic)12.01ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area144.24 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity40.09 m³·mol⁻¹ChemAxon
Polarizability17.35 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+136.74930932474
DeepCCS[M-H]-134.12230932474
DeepCCS[M-2H]-169.89130932474
DeepCCS[M+Na]+145.05630932474
AllCCS[M+H]+143.332859911
AllCCS[M+H-H2O]+139.632859911
AllCCS[M+NH4]+146.832859911
AllCCS[M+Na]+147.832859911
AllCCS[M-H]-134.032859911
AllCCS[M+Na-2H]-135.032859911
AllCCS[M+HCOO]-136.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
D-GluconamideNC(=O)C(O)C(O)C(O)C(O)CO2995.9Standard polar33892256
D-GluconamideNC(=O)C(O)C(O)C(O)C(O)CO1826.0Standard non polar33892256
D-GluconamideNC(=O)C(O)C(O)C(O)C(O)CO2048.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
D-Gluconamide,6TMS,isomer #1C[Si](C)(C)NC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C2033.8Semi standard non polar33892256
D-Gluconamide,6TMS,isomer #1C[Si](C)(C)NC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C2162.9Standard non polar33892256
D-Gluconamide,6TMS,isomer #1C[Si](C)(C)NC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C2104.2Standard polar33892256
D-Gluconamide,6TMS,isomer #2C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C2109.4Semi standard non polar33892256
D-Gluconamide,6TMS,isomer #2C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C2221.2Standard non polar33892256
D-Gluconamide,6TMS,isomer #2C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C2173.2Standard polar33892256
D-Gluconamide,6TMS,isomer #3C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C2102.3Semi standard non polar33892256
D-Gluconamide,6TMS,isomer #3C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C2224.7Standard non polar33892256
D-Gluconamide,6TMS,isomer #3C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C2174.6Standard polar33892256
D-Gluconamide,6TMS,isomer #4C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C2117.1Semi standard non polar33892256
D-Gluconamide,6TMS,isomer #4C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C2223.8Standard non polar33892256
D-Gluconamide,6TMS,isomer #4C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C2195.2Standard polar33892256
D-Gluconamide,6TMS,isomer #5C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C2116.6Semi standard non polar33892256
D-Gluconamide,6TMS,isomer #5C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C2220.9Standard non polar33892256
D-Gluconamide,6TMS,isomer #5C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C2178.3Standard polar33892256
D-Gluconamide,6TMS,isomer #6C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)N([Si](C)(C)C)[Si](C)(C)C2117.7Semi standard non polar33892256
D-Gluconamide,6TMS,isomer #6C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)N([Si](C)(C)C)[Si](C)(C)C2220.8Standard non polar33892256
D-Gluconamide,6TMS,isomer #6C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)N([Si](C)(C)C)[Si](C)(C)C2182.9Standard polar33892256
D-Gluconamide,7TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C2127.4Semi standard non polar33892256
D-Gluconamide,7TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C2295.0Standard non polar33892256
D-Gluconamide,7TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C2138.0Standard polar33892256
D-Gluconamide,5TBDMS,isomer #10CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3210.8Semi standard non polar33892256
D-Gluconamide,5TBDMS,isomer #10CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3022.0Standard non polar33892256
D-Gluconamide,5TBDMS,isomer #10CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2754.4Standard polar33892256
D-Gluconamide,5TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3204.7Semi standard non polar33892256
D-Gluconamide,5TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3005.7Standard non polar33892256
D-Gluconamide,5TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2747.2Standard polar33892256
D-Gluconamide,6TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=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)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3249.2Semi standard non polar33892256
D-Gluconamide,6TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=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)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3174.3Standard non polar33892256
D-Gluconamide,6TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=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)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2770.2Standard polar33892256
D-Gluconamide,6TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(CO)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)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3349.6Semi standard non polar33892256
D-Gluconamide,6TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(CO)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)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3224.3Standard non polar33892256
D-Gluconamide,6TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(CO)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)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2780.1Standard polar33892256
D-Gluconamide,6TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC(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)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3363.7Semi standard non polar33892256
D-Gluconamide,6TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC(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)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3238.6Standard non polar33892256
D-Gluconamide,6TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC(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)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2787.8Standard polar33892256
D-Gluconamide,6TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC(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)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3363.0Semi standard non polar33892256
D-Gluconamide,6TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC(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)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3242.3Standard non polar33892256
D-Gluconamide,6TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC(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)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2799.4Standard polar33892256
D-Gluconamide,6TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC(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)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3377.3Semi standard non polar33892256
D-Gluconamide,6TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC(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)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3238.9Standard non polar33892256
D-Gluconamide,6TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC(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)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2787.7Standard polar33892256
D-Gluconamide,6TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC(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)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3363.2Semi standard non polar33892256
D-Gluconamide,6TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC(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)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3244.4Standard non polar33892256
D-Gluconamide,6TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC(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)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2789.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - D-Gluconamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-08ml-9400000000-7df921644fa875050ebd2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Gluconamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Gluconamide GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Gluconamide GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Gluconamide GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Gluconamide GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Gluconamide GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Gluconamide GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Gluconamide GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Gluconamide GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Gluconamide GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Gluconamide GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Gluconamide GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Gluconamide GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Gluconamide GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Gluconamide GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Gluconamide GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Gluconamide GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Gluconamide GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Gluconamide GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Gluconamide GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Gluconamide GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Gluconamide GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Gluconamide GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Gluconamide GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Gluconamide 10V, Positive-QTOFsplash10-0gz9-1900000000-82c79ca62b0d01cdfcd52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Gluconamide 20V, Positive-QTOFsplash10-03di-9200000000-af7cbb418cb736a49f0d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Gluconamide 40V, Positive-QTOFsplash10-03dj-9000000000-fc96a61103ea2f85a4cb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Gluconamide 10V, Negative-QTOFsplash10-05u6-9800000000-7a7f4a76626497a55b352021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Gluconamide 20V, Negative-QTOFsplash10-0a4l-9000000000-05f47de5e9e7929935742021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Gluconamide 40V, Negative-QTOFsplash10-052f-9000000000-204490679b50d37d320d2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 ID190651
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound219903
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 ]