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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:09:33 UTC

Update Date

2021-09-26 22:58:02 UTC

HMDB ID

HMDB0248003

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Adelmidrol

Description

Adelmidrol belongs to the class of organic compounds known as n-acylethanolamines. N-acylethanolamines are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of ethanolamine. Based on a literature review a significant number of articles have been published on Adelmidrol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Adelmidrol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Adelmidrol 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

HMDB0248003
     RDKit          3D
Adelmidrol
 45 44  0  0  0  0  0  0  0  0999 V2000
   -3.1481    1.4318    0.6807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5245    0.6829   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5649    0.3273   -1.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005    0.8879   -1.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4555    0.4845    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2334   -1.0002    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5451   -1.5701   -0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9173   -0.9943   -1.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7763   -1.2110    0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1272   -0.6481   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4400   -0.0591   -1.1452 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0952   -0.7475    0.9810 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4249   -0.2063    0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4237    1.2839    0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8185    1.9915    1.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8620    0.2012   -0.2374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7590    0.5753    0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1184   -0.0215    0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9209    0.3789    1.7289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9841    0.7927   -2.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5813   -0.7646   -1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5978    0.7631   -2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275    2.0106   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443    0.8391    0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5489    0.9594    0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3077   -1.1910    1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899   -1.5498    0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907   -2.6660   -0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0157   -1.5615   -1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071   -1.5835   -1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073    0.0442   -1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846   -0.7269    0.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8851   -2.2890    0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8152   -1.2347    1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9834   -0.3983    1.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8812   -0.6699   -0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5095    1.5789    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9876    1.5087   -0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9498    2.3321    1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1846   -0.4344   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8588    1.6697    0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3038    0.2154    1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1098   -1.1293    0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5716    0.3942   -0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2699    1.3036    1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
M  END

  Mrv1652309112103092D          

 19 18  0  0  0  0            999 V2000
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248003

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCNC(=O)CCCCCCCC(=O)NCCO

> <INCHI_IDENTIFIER>
InChI=1S/C13H26N2O4/c16-10-8-14-12(18)6-4-2-1-3-5-7-13(19)15-9-11-17/h16-17H,1-11H2,(H,14,18)(H,15,19)

> <INCHI_KEY>
PAHZPHDAJQIETD-UHFFFAOYSA-N

> <FORMULA>
C13H26N2O4

> <MOLECULAR_WEIGHT>
274.361

> <EXACT_MASS>
274.189257325

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
31.53956337519501

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N,N'-bis(2-hydroxyethyl)nonanediamide

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-0.7223767623333336

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.5550110983487

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.066401416124386

> <JCHEM_PKA_STRONGEST_BASIC>
-1.007582923067445

> <JCHEM_POLAR_SURFACE_AREA>
98.66000000000001

> <JCHEM_REFRACTIVITY>
72.56439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N'-bis(2-hydroxyethyl)nonanediamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248003
     RDKit          3D
Adelmidrol
 45 44  0  0  0  0  0  0  0  0999 V2000
   -3.1481    1.4318    0.6807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5245    0.6829   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5649    0.3273   -1.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005    0.8879   -1.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4555    0.4845    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2334   -1.0002    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5451   -1.5701   -0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9173   -0.9943   -1.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7763   -1.2110    0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1272   -0.6481   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4400   -0.0591   -1.1452 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0952   -0.7475    0.9810 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4249   -0.2063    0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4237    1.2839    0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8185    1.9915    1.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8620    0.2012   -0.2374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7590    0.5753    0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1184   -0.0215    0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9209    0.3789    1.7289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9841    0.7927   -2.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5813   -0.7646   -1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5978    0.7631   -2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275    2.0106   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443    0.8391    0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5489    0.9594    0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3077   -1.1910    1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899   -1.5498    0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907   -2.6660   -0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0157   -1.5615   -1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071   -1.5835   -1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073    0.0442   -1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846   -0.7269    0.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8851   -2.2890    0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8152   -1.2347    1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9834   -0.3983    1.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8812   -0.6699   -0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5095    1.5789    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9876    1.5087   -0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9498    2.3321    1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1846   -0.4344   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8588    1.6697    0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3038    0.2154    1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1098   -1.1293    0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5716    0.3942   -0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2699    1.3036    1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
M  END

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      25.506  10.106   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      20.171  11.646   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      18.837   9.336   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      14.836  10.106   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.840  10.106   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      30.840  11.646   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      32.174   9.336   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      36.175  10.106   0.000  0.00  0.00           O+0
CONECT    1    2   11                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    1   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

COMPND    HMDB0248003
HETATM    1  O1  UNL     1      -3.148   1.432   0.681  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.524   0.683  -0.248  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.565   0.327  -1.320  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.201   0.888  -1.151  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.455   0.484   0.068  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.233  -1.000   0.178  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.545  -1.570  -0.958  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.917  -0.994  -1.122  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.776  -1.211   0.095  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.127  -0.648  -0.059  1.00  0.00           C  
HETATM   11  O2  UNL     1       4.440  -0.059  -1.145  1.00  0.00           O  
HETATM   12  N1  UNL     1       5.095  -0.747   0.981  1.00  0.00           N  
HETATM   13  C10 UNL     1       6.425  -0.206   0.859  1.00  0.00           C  
HETATM   14  C11 UNL     1       6.424   1.284   0.626  1.00  0.00           C  
HETATM   15  O3  UNL     1       5.819   1.992   1.649  1.00  0.00           O  
HETATM   16  N2  UNL     1      -4.862   0.201  -0.237  1.00  0.00           N  
HETATM   17  C12 UNL     1      -5.759   0.575   0.828  1.00  0.00           C  
HETATM   18  C13 UNL     1      -7.118  -0.021   0.676  1.00  0.00           C  
HETATM   19  O4  UNL     1      -7.921   0.379   1.729  1.00  0.00           O  
HETATM   20  H1  UNL     1      -2.984   0.793  -2.261  1.00  0.00           H  
HETATM   21  H2  UNL     1      -2.581  -0.765  -1.525  1.00  0.00           H  
HETATM   22  H3  UNL     1      -0.598   0.763  -2.091  1.00  0.00           H  
HETATM   23  H4  UNL     1      -1.327   2.011  -1.083  1.00  0.00           H  
HETATM   24  H5  UNL     1      -0.944   0.839   0.969  1.00  0.00           H  
HETATM   25  H6  UNL     1       0.549   0.959   0.015  1.00  0.00           H  
HETATM   26  H7  UNL     1       0.308  -1.191   1.124  1.00  0.00           H  
HETATM   27  H8  UNL     1      -1.190  -1.550   0.249  1.00  0.00           H  
HETATM   28  H9  UNL     1       0.691  -2.666  -0.723  1.00  0.00           H  
HETATM   29  H10 UNL     1      -0.016  -1.562  -1.910  1.00  0.00           H  
HETATM   30  H11 UNL     1       2.407  -1.583  -1.953  1.00  0.00           H  
HETATM   31  H12 UNL     1       1.907   0.044  -1.466  1.00  0.00           H  
HETATM   32  H13 UNL     1       2.285  -0.727   0.966  1.00  0.00           H  
HETATM   33  H14 UNL     1       2.885  -2.289   0.303  1.00  0.00           H  
HETATM   34  H15 UNL     1       4.815  -1.235   1.861  1.00  0.00           H  
HETATM   35  H16 UNL     1       6.983  -0.398   1.778  1.00  0.00           H  
HETATM   36  H17 UNL     1       6.881  -0.670  -0.040  1.00  0.00           H  
HETATM   37  H18 UNL     1       7.509   1.579   0.535  1.00  0.00           H  
HETATM   38  H19 UNL     1       5.988   1.509  -0.368  1.00  0.00           H  
HETATM   39  H20 UNL     1       4.950   2.332   1.319  1.00  0.00           H  
HETATM   40  H21 UNL     1      -5.185  -0.434  -1.024  1.00  0.00           H  
HETATM   41  H22 UNL     1      -5.859   1.670   0.925  1.00  0.00           H  
HETATM   42  H23 UNL     1      -5.304   0.215   1.774  1.00  0.00           H  
HETATM   43  H24 UNL     1      -7.110  -1.129   0.639  1.00  0.00           H  
HETATM   44  H25 UNL     1      -7.572   0.394  -0.270  1.00  0.00           H  
HETATM   45  H26 UNL     1      -8.270   1.304   1.614  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   16
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8   28   29
CONECT    8    9   30   31
CONECT    9   10   32   33
CONECT   10   11   11   12
CONECT   12   13   34
CONECT   13   14   35   36
CONECT   14   15   37   38
CONECT   15   39
CONECT   16   17   40
CONECT   17   18   41   42
CONECT   18   19   43   44
CONECT   19   45
END

HMDB0248003
     RDKit          3D
Adelmidrol
 45 44  0  0  0  0  0  0  0  0999 V2000
   -3.1481    1.4318    0.6807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5245    0.6829   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5649    0.3273   -1.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005    0.8879   -1.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4555    0.4845    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2334   -1.0002    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5451   -1.5701   -0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9173   -0.9943   -1.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7763   -1.2110    0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1272   -0.6481   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4400   -0.0591   -1.1452 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0952   -0.7475    0.9810 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4249   -0.2063    0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4237    1.2839    0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8185    1.9915    1.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8620    0.2012   -0.2374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7590    0.5753    0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1184   -0.0215    0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9209    0.3789    1.7289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9841    0.7927   -2.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5813   -0.7646   -1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5978    0.7631   -2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275    2.0106   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443    0.8391    0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5489    0.9594    0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3077   -1.1910    1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899   -1.5498    0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907   -2.6660   -0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0157   -1.5615   -1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071   -1.5835   -1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073    0.0442   -1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846   -0.7269    0.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8851   -2.2890    0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8152   -1.2347    1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9834   -0.3983    1.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8812   -0.6699   -0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5095    1.5789    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9876    1.5087   -0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9498    2.3321    1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1846   -0.4344   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8588    1.6697    0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3038    0.2154    1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1098   -1.1293    0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5716    0.3942   -0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2699    1.3036    1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N,N'-bis(2-hydroxyethyl)nonanediamide	HMDB

Chemical Formula

C₁₃H₂₆N₂O₄

Average Molecular Weight

274.361

Monoisotopic Molecular Weight

274.189257325

IUPAC Name

N,N'-bis(2-hydroxyethyl)nonanediamide

Traditional Name

N,N'-bis(2-hydroxyethyl)nonanediamide

CAS Registry Number

Not Available

SMILES

OCCNC(=O)CCCCCCCC(=O)NCCO

InChI Identifier

InChI=1S/C13H26N2O4/c16-10-8-14-12(18)6-4-2-1-3-5-7-13(19)15-9-11-17/h16-17H,1-11H2,(H,14,18)(H,15,19)

InChI Key

PAHZPHDAJQIETD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acylethanolamines. N-acylethanolamines are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of ethanolamine.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

N-acylethanolamines

Alternative Parents

Substituents

N-acylethanolamine
Fatty amide
N-acyl-amine
Fatty acyl
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Alcohol
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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: HMDB0248003)

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	0.11	ALOGPS
logP	-0.72	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	15.07	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	98.66 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	72.56 m³·mol⁻¹	ChemAxon
Polarizability	31.54 Å³	ChemAxon
Number of Rings	0	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+H]+	165.28	30932474
DeepCCS	[M-H]-	162.886	30932474
DeepCCS	[M-2H]-	197.852	30932474
DeepCCS	[M+Na]+	173.618	30932474
AllCCS	[M+H]+	162.3	32859911
AllCCS	[M+H-H2O]+	159.4	32859911
AllCCS	[M+NH4]+	165.1	32859911
AllCCS	[M+Na]+	165.8	32859911
AllCCS	[M-H]-	169.5	32859911
AllCCS	[M+Na-2H]-	170.2	32859911
AllCCS	[M+HCOO]-	171.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Adelmidrol	OCCNC(=O)CCCCCCCC(=O)NCCO	3441.2	Standard polar	33892256
Adelmidrol	OCCNC(=O)CCCCCCCC(=O)NCCO	2460.0	Standard non polar	33892256
Adelmidrol	OCCNC(=O)CCCCCCCC(=O)NCCO	2750.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Adelmidrol,3TMS,isomer #1	C[Si](C)(C)OCCNC(=O)CCCCCCCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C	2706.3	Semi standard non polar	33892256
Adelmidrol,3TMS,isomer #1	C[Si](C)(C)OCCNC(=O)CCCCCCCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C	2724.5	Standard non polar	33892256
Adelmidrol,3TMS,isomer #1	C[Si](C)(C)OCCNC(=O)CCCCCCCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C	2924.5	Standard polar	33892256
Adelmidrol,3TMS,isomer #2	C[Si](C)(C)OCCN(C(=O)CCCCCCCC(=O)N(CCO)[Si](C)(C)C)[Si](C)(C)C	2640.8	Semi standard non polar	33892256
Adelmidrol,3TMS,isomer #2	C[Si](C)(C)OCCN(C(=O)CCCCCCCC(=O)N(CCO)[Si](C)(C)C)[Si](C)(C)C	2712.5	Standard non polar	33892256
Adelmidrol,3TMS,isomer #2	C[Si](C)(C)OCCN(C(=O)CCCCCCCC(=O)N(CCO)[Si](C)(C)C)[Si](C)(C)C	2973.2	Standard polar	33892256
Adelmidrol,4TMS,isomer #1	C[Si](C)(C)OCCN(C(=O)CCCCCCCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2714.6	Semi standard non polar	33892256
Adelmidrol,4TMS,isomer #1	C[Si](C)(C)OCCN(C(=O)CCCCCCCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2738.8	Standard non polar	33892256
Adelmidrol,4TMS,isomer #1	C[Si](C)(C)OCCN(C(=O)CCCCCCCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2703.4	Standard polar	33892256
Adelmidrol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCNC(=O)CCCCCCCC(=O)N(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3398.1	Semi standard non polar	33892256
Adelmidrol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCNC(=O)CCCCCCCC(=O)N(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3239.4	Standard non polar	33892256
Adelmidrol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCNC(=O)CCCCCCCC(=O)N(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3131.8	Standard polar	33892256
Adelmidrol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCN(C(=O)CCCCCCCC(=O)N(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3358.0	Semi standard non polar	33892256
Adelmidrol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCN(C(=O)CCCCCCCC(=O)N(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3205.7	Standard non polar	33892256
Adelmidrol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCN(C(=O)CCCCCCCC(=O)N(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3169.4	Standard polar	33892256
Adelmidrol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCN(C(=O)CCCCCCCC(=O)N(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3615.7	Semi standard non polar	33892256
Adelmidrol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCN(C(=O)CCCCCCCC(=O)N(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3388.9	Standard non polar	33892256
Adelmidrol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCN(C(=O)CCCCCCCC(=O)N(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3077.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Adelmidrol GC-MS (Non-derivatized) - 70eV, Positive	splash10-000j-7930000000-064ceb03a945897bdab2	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adelmidrol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adelmidrol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adelmidrol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adelmidrol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adelmidrol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adelmidrol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adelmidrol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adelmidrol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adelmidrol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adelmidrol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adelmidrol GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adelmidrol GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adelmidrol GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	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 - Adelmidrol 10V, Positive-QTOF	splash10-004i-2090000000-56334ddc5d5b1c465a83	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adelmidrol 20V, Positive-QTOF	splash10-03dl-9030000000-3d92189263fda9997551	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adelmidrol 40V, Positive-QTOF	splash10-03di-9200000000-25a330749858fe20a109	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adelmidrol 10V, Negative-QTOF	splash10-00di-0090000000-11c48c13f700e8649e9e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adelmidrol 20V, Negative-QTOF	splash10-05fu-1190000000-918553c2563513899978	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adelmidrol 40V, Negative-QTOF	splash10-1170-4920000000-c51f5f60121862eb35fd	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

154047

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Adelmidrol

METLIN ID

Not Available

PubChem Compound

176874

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 Adelmidrol (HMDB0248003)

MOL for HMDB0248003 (Adelmidrol)

3D MOL for HMDB0248003 (Adelmidrol)

3D SDF for HMDB0248003 (Adelmidrol)

3D-SDF for HMDB0248003 (Adelmidrol)

PDB for HMDB0248003 (Adelmidrol)

3D PDB for HMDB0248003 (Adelmidrol)

SMILES for HMDB0248003 (Adelmidrol)

INCHI for HMDB0248003 (Adelmidrol)

Structure for HMDB0248003 (Adelmidrol)

3D Structure for HMDB0248003 (Adelmidrol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra