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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:58:03 UTC

Update Date

2021-09-26 23:00:22 UTC

HMDB ID

HMDB0249455

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Butanedioic acid, octenyl-

Description

Butanedioic acid, octenyl-, also known as octenyl butanedioic acid or octenyl succinate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a significant number of articles have been published on Butanedioic acid, octenyl-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Butanedioic acid, octenyl- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Butanedioic acid, octenyl- 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

HMDB0249455
     RDKit          3D
Butanedioic acid, octenyl-
 36 35  0  0  0  0  0  0  0  0999 V2000
   -4.9933    1.2623    1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1957    1.2002    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551    0.0457   -0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9537   -0.6981   -0.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4835   -1.2259    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048   -1.9977    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659   -1.1834   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987    0.0006    0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2582    0.8064    0.1006 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5622    0.3425   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7692   -0.8531    0.2651 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673    1.2873   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9657    0.7825   -0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4861    0.4241    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1026   -0.6058    1.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4272    1.2757    1.3259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7019    0.4686    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9705    2.1019    1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5043    2.0022   -0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0190   -0.7023   -0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5667    0.3621   -1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455   -1.5153   -1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249    0.0487   -1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3923   -0.3697    1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2840   -1.9415    0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9638   -2.3782    1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561   -2.8386   -0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084   -1.8339   -0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3981   -0.8719   -1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542   -0.2867    1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972    0.6511    0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2815    1.5107   -1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5263    2.2656   -0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6470    1.5478   -1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0087   -0.0802   -1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4127    0.9961    1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  2 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
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 16 36  1  0
M  END


  Mrv1652309112105582D          

 16 15  0  0  0  0            999 V2000
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 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
M  END
> <DATABASE_ID>
HMDB0249455

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCC(=O)OCCCCCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O4/c1-2-3-4-5-6-7-10-16-12(15)9-8-11(13)14/h2H,1,3-10H2,(H,13,14)

> <INCHI_KEY>
GUOCOOQWZHQBJI-UHFFFAOYSA-N

> <FORMULA>
C12H20O4

> <MOLECULAR_WEIGHT>
228.288

> <EXACT_MASS>
228.136159124

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
25.732170065049814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(oct-7-en-1-yloxy)-4-oxobutanoic acid

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
2.545596777

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.25937246559648

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0384939576823875

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
60.62780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(oct-7-en-1-yloxy)-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249455
     RDKit          3D
Butanedioic acid, octenyl-
 36 35  0  0  0  0  0  0  0  0999 V2000
   -4.9933    1.2623    1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1957    1.2002    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551    0.0457   -0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9537   -0.6981   -0.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4835   -1.2259    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048   -1.9977    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659   -1.1834   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987    0.0006    0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2582    0.8064    0.1006 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5622    0.3425   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7692   -0.8531    0.2651 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673    1.2873   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9657    0.7825   -0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4861    0.4241    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1026   -0.6058    1.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4272    1.2757    1.3259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7019    0.4686    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9705    2.1019    1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5043    2.0022   -0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0190   -0.7023   -0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5667    0.3621   -1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455   -1.5153   -1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249    0.0487   -1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3923   -0.3697    1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2840   -1.9415    0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9638   -2.3782    1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561   -2.8386   -0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084   -1.8339   -0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3981   -0.8719   -1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542   -0.2867    1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972    0.6511    0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2815    1.5107   -1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5263    2.2656   -0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6470    1.5478   -1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0087   -0.0802   -1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4127    0.9961    1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  2 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
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 16 36  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       8.883   6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      19.552   6.668   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      20.886   8.978   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      26.220   7.438   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      24.887   5.128   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0249455
HETATM    1  C1  UNL     1      -4.993   1.262   1.163  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.196   1.200   0.107  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.255   0.046  -0.812  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.954  -0.698  -0.962  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.483  -1.226   0.362  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.205  -1.998   0.262  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.066  -1.183  -0.301  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.199   0.001   0.575  1.00  0.00           C  
HETATM    9  O1  UNL     1       1.258   0.806   0.101  1.00  0.00           O  
HETATM   10  C9  UNL     1       2.562   0.342  -0.049  1.00  0.00           C  
HETATM   11  O2  UNL     1       2.769  -0.853   0.265  1.00  0.00           O  
HETATM   12  C10 UNL     1       3.567   1.287  -0.557  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.966   0.783  -0.605  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.486   0.424   0.731  1.00  0.00           C  
HETATM   15  O3  UNL     1       5.103  -0.606   1.318  1.00  0.00           O  
HETATM   16  O4  UNL     1       6.427   1.276   1.326  1.00  0.00           O  
HETATM   17  H1  UNL     1      -5.702   0.469   1.372  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.971   2.102   1.857  1.00  0.00           H  
HETATM   19  H3  UNL     1      -3.504   2.002  -0.071  1.00  0.00           H  
HETATM   20  H4  UNL     1      -5.019  -0.702  -0.510  1.00  0.00           H  
HETATM   21  H5  UNL     1      -4.567   0.362  -1.849  1.00  0.00           H  
HETATM   22  H6  UNL     1      -3.145  -1.515  -1.696  1.00  0.00           H  
HETATM   23  H7  UNL     1      -2.225   0.049  -1.372  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.392  -0.370   1.057  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.284  -1.942   0.710  1.00  0.00           H  
HETATM   26  H10 UNL     1      -0.964  -2.378   1.277  1.00  0.00           H  
HETATM   27  H11 UNL     1      -1.356  -2.839  -0.454  1.00  0.00           H  
HETATM   28  H12 UNL     1       0.808  -1.834  -0.480  1.00  0.00           H  
HETATM   29  H13 UNL     1      -0.398  -0.872  -1.331  1.00  0.00           H  
HETATM   30  H14 UNL     1       0.354  -0.287   1.638  1.00  0.00           H  
HETATM   31  H15 UNL     1      -0.697   0.651   0.573  1.00  0.00           H  
HETATM   32  H16 UNL     1       3.281   1.511  -1.629  1.00  0.00           H  
HETATM   33  H17 UNL     1       3.526   2.266  -0.033  1.00  0.00           H  
HETATM   34  H18 UNL     1       5.647   1.548  -1.069  1.00  0.00           H  
HETATM   35  H19 UNL     1       5.009  -0.080  -1.311  1.00  0.00           H  
HETATM   36  H20 UNL     1       7.413   0.996   1.207  1.00  0.00           H  
CONECT    1    2    2   17   18
CONECT    2    3   19
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
CONECT   10   11   11   12
CONECT   12   13   32   33
CONECT   13   14   34   35
CONECT   14   15   15   16
CONECT   16   36
END

HMDB0249455
     RDKit          3D
Butanedioic acid, octenyl-
 36 35  0  0  0  0  0  0  0  0999 V2000
   -4.9933    1.2623    1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1957    1.2002    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551    0.0457   -0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9537   -0.6981   -0.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4835   -1.2259    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048   -1.9977    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659   -1.1834   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987    0.0006    0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2582    0.8064    0.1006 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5622    0.3425   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7692   -0.8531    0.2651 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673    1.2873   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9657    0.7825   -0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4861    0.4241    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1026   -0.6058    1.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4272    1.2757    1.3259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7019    0.4686    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9705    2.1019    1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5043    2.0022   -0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0190   -0.7023   -0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5667    0.3621   -1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455   -1.5153   -1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249    0.0487   -1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3923   -0.3697    1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2840   -1.9415    0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9638   -2.3782    1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561   -2.8386   -0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084   -1.8339   -0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3981   -0.8719   -1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542   -0.2867    1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972    0.6511    0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2815    1.5107   -1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5263    2.2656   -0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6470    1.5478   -1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0087   -0.0802   -1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4127    0.9961    1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  2 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
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 16 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Octenyl butanedioic acid	MeSH
Octenyl succinate	MeSH
Octenyl succinate, dipotassium salt	MeSH
Octenyl succinate, disodium salt	MeSH

Chemical Formula

C₁₂H₂₀O₄

Average Molecular Weight

228.288

Monoisotopic Molecular Weight

228.136159124

IUPAC Name

4-(oct-7-en-1-yloxy)-4-oxobutanoic acid

Traditional Name

4-(oct-7-en-1-yloxy)-4-oxobutanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCC(=O)OCCCCCCC=C

InChI Identifier

InChI=1S/C12H20O4/c1-2-3-4-5-6-7-10-16-12(15)9-8-11(13)14/h2H,1,3-10H2,(H,13,14)

InChI Key

GUOCOOQWZHQBJI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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)

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	2.64	ALOGPS
logP	2.55	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	4.26	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	60.63 m³·mol⁻¹	ChemAxon
Polarizability	25.73 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	156.349	30932474
DeepCCS	[M-H]-	153.931	30932474
DeepCCS	[M-2H]-	188.969	30932474
DeepCCS	[M+Na]+	163.568	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Butanedioic acid, octenyl-	OC(=O)CCC(=O)OCCCCCCC=C	2844.6	Standard polar	33892256
Butanedioic acid, octenyl-	OC(=O)CCC(=O)OCCCCCCC=C	1582.9	Standard non polar	33892256
Butanedioic acid, octenyl-	OC(=O)CCC(=O)OCCCCCCC=C	1745.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Butanedioic acid, octenyl- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ogu-9300000000-228858f6ebd3bad5e759	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Butanedioic acid, octenyl- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Butanedioic acid, octenyl- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Butanedioic acid, octenyl- GC-MS (TBDMS_1_1) - 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 - Butanedioic acid, octenyl- 10V, Negative-QTOF	splash10-004i-3920000000-1ae1ee7e362bb0297cb7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butanedioic acid, octenyl- 20V, Negative-QTOF	splash10-05di-9710000000-6b7d80548a6f8b6a3c8c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butanedioic acid, octenyl- 40V, Negative-QTOF	splash10-05i0-9300000000-9295484382718bdf45e0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butanedioic acid, octenyl- 10V, Positive-QTOF	splash10-08i0-9740000000-09e8b93153c38d2226bb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butanedioic acid, octenyl- 20V, Positive-QTOF	splash10-053r-9200000000-4c0f03893ef3a63e123a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butanedioic acid, octenyl- 40V, Positive-QTOF	splash10-0aor-9200000000-3c84311bd58aed3d24f5	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

107180

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

120057

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 Butanedioic acid, octenyl- (HMDB0249455)

MOL for HMDB0249455 (Butanedioic acid, octenyl-)

3D MOL for HMDB0249455 (Butanedioic acid, octenyl-)

3D SDF for HMDB0249455 (Butanedioic acid, octenyl-)

3D-SDF for HMDB0249455 (Butanedioic acid, octenyl-)

PDB for HMDB0249455 (Butanedioic acid, octenyl-)

3D PDB for HMDB0249455 (Butanedioic acid, octenyl-)

SMILES for HMDB0249455 (Butanedioic acid, octenyl-)

INCHI for HMDB0249455 (Butanedioic acid, octenyl-)

Structure for HMDB0249455 (Butanedioic acid, octenyl-)

3D Structure for HMDB0249455 (Butanedioic acid, octenyl-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra