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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:17:32 UTC

Update Date

2021-09-26 23:17:12 UTC

HMDB ID

HMDB0259583

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Aceneuramic acid

Description

4,6,7,8,9-pentahydroxy-5-[(1-hydroxyethylidene)amino]-2-oxononanoic acid belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group. Based on a literature review very few articles have been published on 4,6,7,8,9-pentahydroxy-5-[(1-hydroxyethylidene)amino]-2-oxononanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Aceneuramic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Aceneuramic acid 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

HMDB0259583
     RDKit          3D
Aceneuramic acid
 40 39  0  0  0  0  0  0  0  0999 V2000
    0.1437   -3.4024    1.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562   -1.9555    1.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109   -1.4529    2.4259 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244   -1.1975    0.2707 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067    0.2088    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068    0.5585   -0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    0.1771   -2.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7023    0.0681   -0.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5082    0.5548    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299    1.3979    1.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    0.1014    0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3718   -0.7442   -0.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6221    0.5575    1.5752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7692    1.1163    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4840    0.9670    1.5005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6451    1.2857   -0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376    2.4743   -0.7228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6657    0.2176   -1.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3710    0.6264   -2.2823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6962    0.1094   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3578    1.2841    0.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8460   -3.9898    2.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0060   -3.7960    0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8586   -3.4869    1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3193   -1.6703   -0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0124    0.4266    1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3560    1.6719   -1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3850   -0.4042   -2.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173    0.4443   -1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839   -1.0476   -0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3119    1.3988    2.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2872    2.1610    0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9358    1.2282    2.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1065    1.4926   -1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9611    3.0333   -0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3031   -0.7791   -1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1098   -0.0017   -2.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4714   -0.6184   -0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2879   -0.3853    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1323    1.3701   -0.3717 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
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
  5 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 20 39  1  0
 21 40  1  0
M  END


  Mrv1533004241513082D          

 21 20  0  0  0  0            999 V2000
    7.0934    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.0329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259583

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H19NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21)

> <INCHI_KEY>
KBGAYAKRZNYFFG-UHFFFAOYSA-N

> <FORMULA>
C11H19NO9

> <MOLECULAR_WEIGHT>
309.271

> <EXACT_MASS>
309.105981196

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
28.394069923821224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid

> <ALOGPS_LOGP>
-2.54

> <JCHEM_LOGP>
-3.954071259999999

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.54480393203399

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9524800022428814

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974186655812537

> <JCHEM_POLAR_SURFACE_AREA>
184.61999999999998

> <JCHEM_REFRACTIVITY>
65.3051

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259583
     RDKit          3D
Aceneuramic acid
 40 39  0  0  0  0  0  0  0  0999 V2000
    0.1437   -3.4024    1.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562   -1.9555    1.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109   -1.4529    2.4259 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244   -1.1975    0.2707 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067    0.2088    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068    0.5585   -0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    0.1771   -2.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7023    0.0681   -0.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5082    0.5548    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299    1.3979    1.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    0.1014    0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3718   -0.7442   -0.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6221    0.5575    1.5752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7692    1.1163    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4840    0.9670    1.5005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6451    1.2857   -0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376    2.4743   -0.7228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6657    0.2176   -1.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3710    0.6264   -2.2823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6962    0.1094   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3578    1.2841    0.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8460   -3.9898    2.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0060   -3.7960    0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8586   -3.4869    1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3193   -1.6703   -0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0124    0.4266    1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3560    1.6719   -1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3850   -0.4042   -2.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173    0.4443   -1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839   -1.0476   -0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3119    1.3988    2.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2872    2.1610    0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9358    1.2282    2.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1065    1.4926   -1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9611    3.0333   -0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3031   -0.7791   -1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1098   -0.0017   -2.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4714   -0.6184   -0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2879   -0.3853    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1323    1.3701   -0.3717 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
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
  5 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 20 39  1  0
 21 40  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      13.241   1.485   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.241   3.025   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      11.907   3.795   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      14.575   3.795   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.241   7.645   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.574   7.645   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.906   6.105   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       9.240   3.795   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      15.908   7.645   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      17.242   3.795   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      18.576   7.645   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      21.243   6.105   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    5   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

COMPND    HMDB0259583
HETATM    1  C1  UNL     1       0.144  -3.402   1.446  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.456  -1.956   1.417  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.011  -1.453   2.426  1.00  0.00           O  
HETATM    4  N1  UNL     1       0.124  -1.198   0.271  1.00  0.00           N  
HETATM    5  C3  UNL     1       0.407   0.209   0.195  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.307   0.559  -0.958  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.745   0.177  -2.193  1.00  0.00           O  
HETATM    8  C5  UNL     1       2.702   0.068  -0.880  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.508   0.555   0.251  1.00  0.00           C  
HETATM   10  O3  UNL     1       3.030   1.398   1.038  1.00  0.00           O  
HETATM   11  C7  UNL     1       4.865   0.101   0.515  1.00  0.00           C  
HETATM   12  O4  UNL     1       5.372  -0.744  -0.258  1.00  0.00           O  
HETATM   13  O5  UNL     1       5.622   0.557   1.575  1.00  0.00           O  
HETATM   14  C8  UNL     1      -0.769   1.116   0.302  1.00  0.00           C  
HETATM   15  O6  UNL     1      -1.484   0.967   1.500  1.00  0.00           O  
HETATM   16  C9  UNL     1      -1.645   1.286  -0.883  1.00  0.00           C  
HETATM   17  O7  UNL     1      -2.438   2.474  -0.723  1.00  0.00           O  
HETATM   18  C10 UNL     1      -2.666   0.218  -1.118  1.00  0.00           C  
HETATM   19  O8  UNL     1      -3.371   0.626  -2.282  1.00  0.00           O  
HETATM   20  C11 UNL     1      -3.696   0.109  -0.027  1.00  0.00           C  
HETATM   21  O9  UNL     1      -4.358   1.284   0.240  1.00  0.00           O  
HETATM   22  H1  UNL     1       0.846  -3.990   2.058  1.00  0.00           H  
HETATM   23  H2  UNL     1      -0.006  -3.796   0.434  1.00  0.00           H  
HETATM   24  H3  UNL     1      -0.859  -3.487   1.961  1.00  0.00           H  
HETATM   25  H4  UNL     1      -0.319  -1.670  -0.527  1.00  0.00           H  
HETATM   26  H5  UNL     1       1.012   0.427   1.136  1.00  0.00           H  
HETATM   27  H6  UNL     1       1.356   1.672  -1.010  1.00  0.00           H  
HETATM   28  H7  UNL     1       1.385  -0.404  -2.689  1.00  0.00           H  
HETATM   29  H8  UNL     1       3.217   0.444  -1.818  1.00  0.00           H  
HETATM   30  H9  UNL     1       2.784  -1.048  -0.994  1.00  0.00           H  
HETATM   31  H10 UNL     1       5.312   1.399   2.031  1.00  0.00           H  
HETATM   32  H11 UNL     1      -0.287   2.161   0.435  1.00  0.00           H  
HETATM   33  H12 UNL     1      -0.936   1.228   2.285  1.00  0.00           H  
HETATM   34  H13 UNL     1      -1.106   1.493  -1.824  1.00  0.00           H  
HETATM   35  H14 UNL     1      -1.961   3.033  -0.068  1.00  0.00           H  
HETATM   36  H15 UNL     1      -2.303  -0.779  -1.337  1.00  0.00           H  
HETATM   37  H16 UNL     1      -4.110  -0.002  -2.480  1.00  0.00           H  
HETATM   38  H17 UNL     1      -4.471  -0.618  -0.409  1.00  0.00           H  
HETATM   39  H18 UNL     1      -3.288  -0.385   0.886  1.00  0.00           H  
HETATM   40  H19 UNL     1      -5.132   1.370  -0.372  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    3    4
CONECT    4    5   25
CONECT    5    6   14   26
CONECT    6    7    8   27
CONECT    7   28
CONECT    8    9   29   30
CONECT    9   10   10   11
CONECT   11   12   12   13
CONECT   13   31
CONECT   14   15   16   32
CONECT   15   33
CONECT   16   17   18   34
CONECT   17   35
CONECT   18   19   20   36
CONECT   19   37
CONECT   20   21   38   39
CONECT   21   40
END

HMDB0259583
     RDKit          3D
Aceneuramic acid
 40 39  0  0  0  0  0  0  0  0999 V2000
    0.1437   -3.4024    1.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562   -1.9555    1.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109   -1.4529    2.4259 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244   -1.1975    0.2707 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067    0.2088    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068    0.5585   -0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    0.1771   -2.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7023    0.0681   -0.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5082    0.5548    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299    1.3979    1.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    0.1014    0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3718   -0.7442   -0.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6221    0.5575    1.5752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7692    1.1163    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4840    0.9670    1.5005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6451    1.2857   -0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376    2.4743   -0.7228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6657    0.2176   -1.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3710    0.6264   -2.2823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6962    0.1094   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3578    1.2841    0.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8460   -3.9898    2.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0060   -3.7960    0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8586   -3.4869    1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3193   -1.6703   -0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0124    0.4266    1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3560    1.6719   -1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3850   -0.4042   -2.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173    0.4443   -1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839   -1.0476   -0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3119    1.3988    2.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2872    2.1610    0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9358    1.2282    2.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1065    1.4926   -1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9611    3.0333   -0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3031   -0.7791   -1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1098   -0.0017   -2.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4714   -0.6184   -0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2879   -0.3853    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1323    1.3701   -0.3717 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
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
  5 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 20 39  1  0
 21 40  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4,6,7,8,9-Pentahydroxy-5-[(1-hydroxyethylidene)amino]-2-oxononanoate	Generator

Chemical Formula

C₁₁H₁₉NO₉

Average Molecular Weight

309.271

Monoisotopic Molecular Weight

309.105981196

IUPAC Name

5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid

Traditional Name

5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid

CAS Registry Number

Not Available

SMILES

CC(=O)NC(C(O)CC(=O)C(O)=O)C(O)C(O)C(O)CO

InChI Identifier

InChI=1S/C11H19NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21)

InChI Key

KBGAYAKRZNYFFG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Sugar acids and derivatives

Alternative Parents

Substituents

Nonose monosaccharide
Medium-chain keto acid
Amino fatty acid
Sugar acid
Hydroxy fatty acid
Alpha-keto acid
Beta-hydroxy ketone
Fatty acyl
Keto acid
Monosaccharide
Alpha-hydroxy ketone
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Ketone
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Polyol
Organopnictogen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Primary alcohol
Organonitrogen compound
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: HMDB0259583)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.5	ALOGPS
logP	-4	ChemAxon
logS	-0.93	ALOGPS
pKa (Strongest Acidic)	2.95	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	184.62 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	65.31 m³·mol⁻¹	ChemAxon
Polarizability	28.39 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	162.673	30932474
DeepCCS	[M-H]-	160.315	30932474
DeepCCS	[M-2H]-	193.2	30932474
DeepCCS	[M+Na]+	168.766	30932474
AllCCS	[M+H]+	168.9	32859911
AllCCS	[M+H-H2O]+	165.9	32859911
AllCCS	[M+NH4]+	171.6	32859911
AllCCS	[M+Na]+	172.4	32859911
AllCCS	[M-H]-	165.5	32859911
AllCCS	[M+Na-2H]-	165.7	32859911
AllCCS	[M+HCOO]-	166.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aceneuramic acid	CC(=O)NC(C(O)CC(=O)C(O)=O)C(O)C(O)C(O)CO	4459.6	Standard polar	33892256
Aceneuramic acid	CC(=O)NC(C(O)CC(=O)C(O)=O)C(O)C(O)C(O)CO	2192.6	Standard non polar	33892256
Aceneuramic acid	CC(=O)NC(C(O)CC(=O)C(O)=O)C(O)C(O)C(O)CO	2812.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Aceneuramic acid,7TMS,isomer #1	CC(=O)NC(C(C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)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)C	2541.8	Semi standard non polar	33892256
Aceneuramic acid,7TMS,isomer #1	CC(=O)NC(C(C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)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)C	2739.4	Standard non polar	33892256
Aceneuramic acid,7TMS,isomer #1	CC(=O)NC(C(C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)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)C	2878.1	Standard polar	33892256
Aceneuramic acid,7TMS,isomer #2	CC(=O)N(C(C(CC(=O)C(=O)O[Si](C)(C)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)C)[Si](C)(C)C	2619.4	Semi standard non polar	33892256
Aceneuramic acid,7TMS,isomer #2	CC(=O)N(C(C(CC(=O)C(=O)O[Si](C)(C)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)C)[Si](C)(C)C	2763.2	Standard non polar	33892256
Aceneuramic acid,7TMS,isomer #2	CC(=O)N(C(C(CC(=O)C(=O)O[Si](C)(C)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)C)[Si](C)(C)C	2801.6	Standard polar	33892256
Aceneuramic acid,7TMS,isomer #3	CC(=O)N(C(C(C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)[Si](C)(C)C	2650.8	Semi standard non polar	33892256
Aceneuramic acid,7TMS,isomer #3	CC(=O)N(C(C(C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)[Si](C)(C)C	2774.2	Standard non polar	33892256
Aceneuramic acid,7TMS,isomer #3	CC(=O)N(C(C(C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)[Si](C)(C)C	2931.3	Standard polar	33892256
Aceneuramic acid,7TMS,isomer #4	CC(=O)N(C(C(C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)[Si](C)(C)C	2639.3	Semi standard non polar	33892256
Aceneuramic acid,7TMS,isomer #4	CC(=O)N(C(C(C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)[Si](C)(C)C	2783.2	Standard non polar	33892256
Aceneuramic acid,7TMS,isomer #4	CC(=O)N(C(C(C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)[Si](C)(C)C	2937.9	Standard polar	33892256
Aceneuramic acid,7TMS,isomer #5	CC(=O)N(C(C(C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2642.3	Semi standard non polar	33892256
Aceneuramic acid,7TMS,isomer #5	CC(=O)N(C(C(C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2789.9	Standard non polar	33892256
Aceneuramic acid,7TMS,isomer #5	CC(=O)N(C(C(C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2959.2	Standard polar	33892256
Aceneuramic acid,7TMS,isomer #6	CC(=O)N(C(C(C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2672.3	Semi standard non polar	33892256
Aceneuramic acid,7TMS,isomer #6	CC(=O)N(C(C(C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2775.9	Standard non polar	33892256
Aceneuramic acid,7TMS,isomer #6	CC(=O)N(C(C(C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2966.0	Standard polar	33892256
Aceneuramic acid,7TMS,isomer #7	CC(=O)N(C(C(C=C(O[Si](C)(C)C)C(=O)O)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)C)[Si](C)(C)C	2719.6	Semi standard non polar	33892256
Aceneuramic acid,7TMS,isomer #7	CC(=O)N(C(C(C=C(O[Si](C)(C)C)C(=O)O)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)C)[Si](C)(C)C	2794.5	Standard non polar	33892256
Aceneuramic acid,7TMS,isomer #7	CC(=O)N(C(C(C=C(O[Si](C)(C)C)C(=O)O)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)C)[Si](C)(C)C	2977.1	Standard polar	33892256
Aceneuramic acid,7TMS,isomer #8	CC(=O)N(C(C(O)C=C(O[Si](C)(C)C)C(=O)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)C)[Si](C)(C)C	2665.6	Semi standard non polar	33892256
Aceneuramic acid,7TMS,isomer #8	CC(=O)N(C(C(O)C=C(O[Si](C)(C)C)C(=O)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)C)[Si](C)(C)C	2774.0	Standard non polar	33892256
Aceneuramic acid,7TMS,isomer #8	CC(=O)N(C(C(O)C=C(O[Si](C)(C)C)C(=O)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)C)[Si](C)(C)C	2969.9	Standard polar	33892256
Aceneuramic acid,8TMS,isomer #1	CC(=O)N(C(C(C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)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)C)[Si](C)(C)C	2661.0	Semi standard non polar	33892256
Aceneuramic acid,8TMS,isomer #1	CC(=O)N(C(C(C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)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)C)[Si](C)(C)C	2839.3	Standard non polar	33892256
Aceneuramic acid,8TMS,isomer #1	CC(=O)N(C(C(C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)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)C)[Si](C)(C)C	2876.5	Standard polar	33892256
Aceneuramic acid,3TBDMS,isomer #2	CC(=O)NC(C(CC(=O)C(=O)O[Si](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)CO	3285.8	Semi standard non polar	33892256
Aceneuramic acid,3TBDMS,isomer #2	CC(=O)NC(C(CC(=O)C(=O)O[Si](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)CO	3070.3	Standard non polar	33892256
Aceneuramic acid,3TBDMS,isomer #2	CC(=O)NC(C(CC(=O)C(=O)O[Si](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)CO	3708.1	Standard polar	33892256
Aceneuramic acid,4TBDMS,isomer #1	CC(=O)NC(C(CC(=O)C(=O)O[Si](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[Si](C)(C)C(C)(C)C)C(O)CO	3442.5	Semi standard non polar	33892256
Aceneuramic acid,4TBDMS,isomer #1	CC(=O)NC(C(CC(=O)C(=O)O[Si](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[Si](C)(C)C(C)(C)C)C(O)CO	3262.5	Standard non polar	33892256
Aceneuramic acid,4TBDMS,isomer #1	CC(=O)NC(C(CC(=O)C(=O)O[Si](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[Si](C)(C)C(C)(C)C)C(O)CO	3507.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Aceneuramic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9340000000-fe50f1d7793a14f51ef3	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aceneuramic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aceneuramic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aceneuramic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aceneuramic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aceneuramic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aceneuramic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aceneuramic acid GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aceneuramic acid GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aceneuramic acid GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aceneuramic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aceneuramic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aceneuramic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aceneuramic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aceneuramic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aceneuramic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aceneuramic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aceneuramic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aceneuramic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aceneuramic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aceneuramic acid GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aceneuramic acid GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aceneuramic acid GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aceneuramic acid GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aceneuramic acid GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	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

310695

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

349962

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 Aceneuramic acid (HMDB0259583)

MOL for HMDB0259583 (Aceneuramic acid)

3D MOL for HMDB0259583 (Aceneuramic acid)

3D SDF for HMDB0259583 (Aceneuramic acid)

3D-SDF for HMDB0259583 (Aceneuramic acid)

PDB for HMDB0259583 (Aceneuramic acid)

3D PDB for HMDB0259583 (Aceneuramic acid)

SMILES for HMDB0259583 (Aceneuramic acid)

INCHI for HMDB0259583 (Aceneuramic acid)

Structure for HMDB0259583 (Aceneuramic acid)

3D Structure for HMDB0259583 (Aceneuramic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra