Hmdb loader

Showing metabocard for (Z)-3-(1-Formyl-1-propenyl)pentanedioic acid (HMDB0033091)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:41 UTC
Update Date2023-02-21 17:23:03 UTC
HMDB IDHMDB0033091
Secondary Accession Numbers
  • HMDB33091
Metabolite Identification
Common Name(Z)-3-(1-Formyl-1-propenyl)pentanedioic acid
Description(Z)-3-(1-Formyl-1-propenyl)pentanedioic acid, also known as 3-[(2Z)-1-oxobut-2-en-2-yl]pentanedioate, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review a significant number of articles have been published on (Z)-3-(1-Formyl-1-propenyl)pentanedioic acid.
Structure
Data?1677000183
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033091 ((Z)-3-(1-Formyl-1-propenyl)pentanedioic acid)


  Mrv0541 02241207592D          

 14 13  0  0  0  0            999 V2000
   -1.4432   -0.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184   -0.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -1.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554   -1.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184   -2.1440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    1.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307   -0.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184    2.1440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184    1.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8554   -0.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184   -1.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
Download

3D MOL for HMDB0033091 ((Z)-3-(1-Formyl-1-propenyl)pentanedioic acid)

HMDB0033091
     RDKit          3D
(Z)-3-(1-Formyl-1-propenyl)pentanedioic acid
 26 25  0  0  0  0  0  0  0  0999 V2000
    3.4932    0.3108   -0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    0.5397   -0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1987   -0.1572    0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7627   -1.2169    1.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022   -1.4545    1.1553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2945    0.0754    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6129    1.1939   -0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0451    1.5873   -0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4836    2.0098   -1.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8772    1.4997    0.5024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324   -1.2393   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3872   -1.2564   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552   -1.0015   -1.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2291   -1.5242    0.9488 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9723    0.5078    0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782    1.0599   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308   -0.7133   -0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5572    1.3215   -1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0822   -1.7657    1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5595    0.2762    1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687    2.1018   -0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3027    0.9828   -1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218    2.2372    1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5325   -1.5114   -1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914   -2.0373    0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8868   -1.8261    1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 14 26  1  0
M  END
Download

3D SDF for HMDB0033091 ((Z)-3-(1-Formyl-1-propenyl)pentanedioic acid)


  Mrv0541 02241207592D          

 14 13  0  0  0  0            999 V2000
   -1.4432   -0.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184   -0.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -1.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554   -1.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184   -2.1440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    1.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307   -0.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184    2.1440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184    1.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8554   -0.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184   -1.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033091

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C(/C=O)C(CC(O)=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O5/c1-2-6(5-10)7(3-8(11)12)4-9(13)14/h2,5,7H,3-4H2,1H3,(H,11,12)(H,13,14)/b6-2+

> <INCHI_KEY>
IVZLDVMNNVAWDA-QHHAFSJGSA-N

> <FORMULA>
C9H12O5

> <MOLECULAR_WEIGHT>
200.1886

> <EXACT_MASS>
200.068473494

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
18.67468973776413

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2Z)-1-oxobut-2-en-2-yl]pentanedioic acid

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
0.1367580856666668

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.571354113989631

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.844746177078266

> <JCHEM_PKA_STRONGEST_BASIC>
-4.428772574663672

> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999

> <JCHEM_REFRACTIVITY>
48.07900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2Z)-1-oxobut-2-en-2-yl]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0033091 ((Z)-3-(1-Formyl-1-propenyl)pentanedioic acid)

HMDB0033091
     RDKit          3D
(Z)-3-(1-Formyl-1-propenyl)pentanedioic acid
 26 25  0  0  0  0  0  0  0  0999 V2000
    3.4932    0.3108   -0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    0.5397   -0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1987   -0.1572    0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7627   -1.2169    1.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022   -1.4545    1.1553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2945    0.0754    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6129    1.1939   -0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0451    1.5873   -0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4836    2.0098   -1.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8772    1.4997    0.5024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324   -1.2393   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3872   -1.2564   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552   -1.0015   -1.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2291   -1.5242    0.9488 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9723    0.5078    0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782    1.0599   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308   -0.7133   -0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5572    1.3215   -1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0822   -1.7657    1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5595    0.2762    1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687    2.1018   -0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3027    0.9828   -1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218    2.2372    1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5325   -1.5114   -1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914   -2.0373    0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8868   -1.8261    1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 14 26  1  0
M  END
Download

PDB for HMDB0033091 ((Z)-3-(1-Formyl-1-propenyl)pentanedioic acid)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.694  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.154  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.385  -2.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.463  -2.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.385   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.154  -4.002   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.154   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.154   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.385   2.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.924  -1.334   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.154   4.002   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.154   2.668   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.463  -1.334   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.154  -2.668   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3    5                                                  
CONECT    3    2    6                                                       
CONECT    4    1                                                            
CONECT    5    2    7    8                                                  
CONECT    6    3                                                            
CONECT    7    5    9                                                       
CONECT    8    5   10                                                       
CONECT    9    7   11   12                                                  
CONECT   10    8   13   14                                                  
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13   10                                                            
CONECT   14   10                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0033091 ((Z)-3-(1-Formyl-1-propenyl)pentanedioic acid)

COMPND    HMDB0033091
HETATM    1  C1  UNL     1       3.493   0.311  -0.537  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.003   0.540  -0.486  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.199  -0.157   0.288  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.763  -1.217   1.154  1.00  0.00           C  
HETATM    5  O1  UNL     1       3.002  -1.455   1.155  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.294   0.075   0.334  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.613   1.194  -0.578  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.045   1.587  -0.618  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.484   2.010  -1.714  1.00  0.00           O  
HETATM   10  O3  UNL     1      -2.877   1.500   0.502  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.932  -1.239  -0.073  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.387  -1.256  -0.111  1.00  0.00           C  
HETATM   13  O4  UNL     1      -2.955  -1.001  -1.226  1.00  0.00           O  
HETATM   14  O5  UNL     1      -3.229  -1.524   0.949  1.00  0.00           O  
HETATM   15  H1  UNL     1       3.972   0.508   0.426  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.878   1.060  -1.292  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.631  -0.713  -0.940  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.557   1.322  -1.115  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.082  -1.766   1.772  1.00  0.00           H  
HETATM   20  H6  UNL     1      -0.560   0.276   1.374  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.069   2.102  -0.254  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.303   0.983  -1.628  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.822   2.237   1.211  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.533  -1.511  -1.068  1.00  0.00           H  
HETATM   25  H11 UNL     1      -0.591  -2.037   0.639  1.00  0.00           H  
HETATM   26  H12 UNL     1      -2.887  -1.826   1.834  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3   18
CONECT    3    4    6
CONECT    4    5    5   19
CONECT    6    7   11   20
CONECT    7    8   21   22
CONECT    8    9    9   10
CONECT   10   23
CONECT   11   12   24   25
CONECT   12   13   13   14
CONECT   14   26
END
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SMILES for HMDB0033091 ((Z)-3-(1-Formyl-1-propenyl)pentanedioic acid)

C\C=C(/C=O)C(CC(O)=O)CC(O)=O
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INCHI for HMDB0033091 ((Z)-3-(1-Formyl-1-propenyl)pentanedioic acid)

InChI=1S/C9H12O5/c1-2-6(5-10)7(3-8(11)12)4-9(13)14/h2,5,7H,3-4H2,1H3,(H,11,12)(H,13,14)/b6-2+
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(Z)-3-(1-Formyl-1-propenyl)pentanedioateGenerator
3-[(2Z)-1-Oxobut-2-en-2-yl]pentanedioateHMDB
Chemical FormulaC9H12O5
Average Molecular Weight200.1886
Monoisotopic Molecular Weight200.068473494
IUPAC Name3-[(2Z)-1-oxobut-2-en-2-yl]pentanedioic acid
Traditional Name3-[(2Z)-1-oxobut-2-en-2-yl]pentanedioic acid
CAS Registry NumberNot Available
SMILES
C\C=C(/C=O)C(CC(O)=O)CC(O)=O
InChI Identifier
InChI=1S/C9H12O5/c1-2-6(5-10)7(3-8(11)12)4-9(13)14/h2,5,7H,3-4H2,1H3,(H,11,12)(H,13,14)/b6-2+
InChI KeyIVZLDVMNNVAWDA-QHHAFSJGSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-chain fatty acid
  • Branched fatty acid
  • Unsaturated fatty acid
  • Dicarboxylic acid or derivatives
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.91 g/LALOGPS
logP0.69ALOGPS
logP0.14ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)3.84ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area91.67 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity48.08 m³·mol⁻¹ChemAxon
Polarizability18.67 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+147.92731661259
DarkChem[M-H]-144.29731661259
DeepCCS[M+H]+139.20730932474
DeepCCS[M-H]-136.28230932474
DeepCCS[M-2H]-172.77230932474
DeepCCS[M+Na]+148.31130932474
AllCCS[M+H]+146.132859911
AllCCS[M+H-H2O]+142.432859911
AllCCS[M+NH4]+149.532859911
AllCCS[M+Na]+150.532859911
AllCCS[M-H]-140.632859911
AllCCS[M+Na-2H]-141.732859911
AllCCS[M+HCOO]-142.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(Z)-3-(1-Formyl-1-propenyl)pentanedioic acidC\C=C(/C=O)C(CC(O)=O)CC(O)=O3020.2Standard polar33892256
(Z)-3-(1-Formyl-1-propenyl)pentanedioic acidC\C=C(/C=O)C(CC(O)=O)CC(O)=O1416.1Standard non polar33892256
(Z)-3-(1-Formyl-1-propenyl)pentanedioic acidC\C=C(/C=O)C(CC(O)=O)CC(O)=O1734.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(Z)-3-(1-Formyl-1-propenyl)pentanedioic acid,1TMS,isomer #1C/C=C(\C=O)C(CC(=O)O)CC(=O)O[Si](C)(C)C1818.1Semi standard non polar33892256
(Z)-3-(1-Formyl-1-propenyl)pentanedioic acid,2TMS,isomer #1C/C=C(\C=O)C(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C1882.5Semi standard non polar33892256
(Z)-3-(1-Formyl-1-propenyl)pentanedioic acid,1TBDMS,isomer #1C/C=C(\C=O)C(CC(=O)O)CC(=O)O[Si](C)(C)C(C)(C)C2071.2Semi standard non polar33892256
(Z)-3-(1-Formyl-1-propenyl)pentanedioic acid,2TBDMS,isomer #1C/C=C(\C=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C2318.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-3-(1-Formyl-1-propenyl)pentanedioic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-7900000000-6919343c262f9d1a48e82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-3-(1-Formyl-1-propenyl)pentanedioic acid GC-MS (2 TMS) - 70eV, Positivesplash10-00g0-9031000000-07c4b1ae910e914ce0b72017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-3-(1-Formyl-1-propenyl)pentanedioic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3-(1-Formyl-1-propenyl)pentanedioic acid 10V, Positive-QTOFsplash10-0ue9-0940000000-b6bf86199bee6c956d802016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3-(1-Formyl-1-propenyl)pentanedioic acid 20V, Positive-QTOFsplash10-0a4r-2900000000-404915a2845fae81d9a92016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3-(1-Formyl-1-propenyl)pentanedioic acid 40V, Positive-QTOFsplash10-052s-7900000000-d3c25f45df60b9b6c5fa2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3-(1-Formyl-1-propenyl)pentanedioic acid 10V, Negative-QTOFsplash10-0002-0900000000-9639d6353c15286e20e82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3-(1-Formyl-1-propenyl)pentanedioic acid 20V, Negative-QTOFsplash10-052b-1900000000-de8c8bc4c51726864ccf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3-(1-Formyl-1-propenyl)pentanedioic acid 40V, Negative-QTOFsplash10-066r-9700000000-b58eaae59c437fee50ce2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3-(1-Formyl-1-propenyl)pentanedioic acid 10V, Negative-QTOFsplash10-0002-2900000000-9f3faf386b1a2d570b0c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3-(1-Formyl-1-propenyl)pentanedioic acid 20V, Negative-QTOFsplash10-004i-2900000000-00cd7112fd516a6f732a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3-(1-Formyl-1-propenyl)pentanedioic acid 40V, Negative-QTOFsplash10-0006-9000000000-c371d0f741c2fd337b032021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3-(1-Formyl-1-propenyl)pentanedioic acid 10V, Positive-QTOFsplash10-053l-1900000000-f2d0906066a274aaa9812021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3-(1-Formyl-1-propenyl)pentanedioic acid 20V, Positive-QTOFsplash10-000i-7900000000-e1bbd9e51cda32d6086a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3-(1-Formyl-1-propenyl)pentanedioic acid 40V, Positive-QTOFsplash10-052v-9100000000-0537d7beefe55e8b105b2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011086
KNApSAcK IDNot Available
Chemspider ID11394716
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22394751
PDB IDNot Available
ChEBI ID168479
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.