Np mrd loader

Showing NP-Card for Sebacic acid (NP0000535)

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Record Information
Version1.0
Created at2005-11-16 15:48:42 UTC
Updated at2021-08-19 23:58:11 UTC
NP-MRD IDNP0000535
Secondary Accession NumbersNone
Natural Product Identification
Common NameSebacic acid
DescriptionSebacic acid is a saturated, straight-chain naturally occurring dicarboxylic acid with 10 carbon atoms. Sebacic acid is a normal urinary acid. In patients with multiple acyl-CoA-dehydrogenase deficiency (MADD), also known as glutaric aciduria type II (GAII), a group of metabolic disorders due to deficiency of either electron transfer flavoprotein or electron transfer flavoprotein ubiquinone oxidoreductase, biochemical data shows an increase in urine sebacic acid excretion. Sebacic acid is found to be associated with carnitine-acylcarnitine translocase deficiency and medium chain acyl-CoA dehydrogenase deficiency, which are inborn errors of metabolism. Sebacic acid is a white flake or powdered crystal slightly soluble in water that has been proposed as an alternative energy substrate in total parenteral nutrition. Sebacic Acid was named from the Latin sebaceus (tallow candle) or sebum (tallow) in reference to its use in the manufacture of candles. Sebacic acid and its derivatives such as azelaic acid have a variety of industrial uses as plasticizers, lubricants, hydraulic fluids, cosmetics, candles, etc. It is used in the synthesis of polyamide and alkyd resins. It is also used as an intermediate for aromatics, antiseptics and painting materials (PMID: 10556649 , 1738216 , 8442769 , 12706375 ).
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0000535 (Sebacic acid)

Sepiapterin.mol
  Mrv1652305271900282D          

 14 13  0  0  0  0            999 V2000
    3.2151   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
M  END
Download

3D MOL for NP0000535 (Sebacic acid)

HMDB0000792
     RDKit          3D
Sebacic acid
 32 31  0  0  0  0  0  0  0  0999 V2000
    5.1955   -0.5268   -2.1949 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9214   -0.4396   -0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7105   -0.9664   -0.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    0.2779   -0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649   -0.7144   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -0.0331    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7458    0.6116   -0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5650    1.3082   -0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593    0.3298    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8675    1.0125    0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746    0.0870    1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2845   -1.0359    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9131   -1.2930   -0.9694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2032   -1.9298    0.7520 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4477   -0.9082    0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9988    0.9923    0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2439    0.8253   -1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0882   -1.2834    0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130   -1.4894   -0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7162   -0.7929    0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361    0.7266    1.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907    1.2799   -1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4561   -0.2076   -1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098    2.1085    0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9628    1.8167   -1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1388   -0.1967    0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972   -0.4493   -0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2306    1.6086   -0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5991    1.7554    1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8023    0.7103    1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5297   -0.2419    2.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0448   -1.6272    1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  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  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 14 32  1  0
M  END
Download

3D SDF for NP0000535 (Sebacic acid)

Sepiapterin.mol
  Mrv1652305271900282D          

 14 13  0  0  0  0            999 V2000
    3.2151   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0000535

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)CCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)

> <INCHI_KEY>
CXMXRPHRNRROMY-UHFFFAOYSA-N

> <FORMULA>
C10H18O4

> <MOLECULAR_WEIGHT>
202.2475

> <EXACT_MASS>
202.120509064

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
22.611318956480364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
decanedioic acid

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
2.2689290226666663

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.322146872710726

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.720086881382763

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
51.143

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sebacic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0000535 (Sebacic acid)

HMDB0000792
     RDKit          3D
Sebacic acid
 32 31  0  0  0  0  0  0  0  0999 V2000
    5.1955   -0.5268   -2.1949 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9214   -0.4396   -0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7105   -0.9664   -0.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    0.2779   -0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649   -0.7144   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -0.0331    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7458    0.6116   -0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5650    1.3082   -0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593    0.3298    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8675    1.0125    0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746    0.0870    1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2845   -1.0359    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9131   -1.2930   -0.9694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2032   -1.9298    0.7520 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4477   -0.9082    0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9988    0.9923    0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2439    0.8253   -1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0882   -1.2834    0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130   -1.4894   -0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7162   -0.7929    0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361    0.7266    1.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907    1.2799   -1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4561   -0.2076   -1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098    2.1085    0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9628    1.8167   -1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1388   -0.1967    0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972   -0.4493   -0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2306    1.6086   -0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5991    1.7554    1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8023    0.7103    1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5297   -0.2419    2.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0448   -1.6272    1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  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  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 14 32  1  0
M  END
Download

PDB for NP0000535 (Sebacic acid)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Sepiapterin.mol                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       6.002  -0.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.668   0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.334  -0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.001   0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.667  -0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.667   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.001  -0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.334   0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.668  -0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.002   0.385   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.002  -1.925   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       7.335   0.385   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -6.002   1.925   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -7.335  -0.385   0.000  0.00  0.00           O+0
CONECT    1    2   11   12                                                  
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   13   14                                                  
CONECT   11    1                                                            
CONECT   12    1                                                            
CONECT   13   10                                                            
CONECT   14   10                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
Download

3D PDB for NP0000535 (Sebacic acid)

COMPND    HMDB0000792
HETATM    1  O1  UNL     1       5.196  -0.527  -2.195  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.921  -0.440  -0.991  1.00  0.00           C  
HETATM    3  O2  UNL     1       5.711  -0.966  -0.003  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.663   0.278  -0.595  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.665  -0.714  -0.067  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.390  -0.033   0.342  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.746   0.612  -0.840  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.565   1.308  -0.465  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.559   0.330   0.102  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.867   1.013   0.449  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.875   0.087   1.033  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.285  -1.036   0.190  1.00  0.00           C  
HETATM   13  O3  UNL     1      -3.913  -1.293  -0.969  1.00  0.00           O  
HETATM   14  O4  UNL     1      -5.203  -1.930   0.752  1.00  0.00           O  
HETATM   15  H1  UNL     1       5.448  -0.908   0.968  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.999   0.992   0.196  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.244   0.825  -1.440  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.088  -1.283   0.801  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.413  -1.489  -0.823  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.716  -0.793   0.832  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.636   0.727   1.131  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.391   1.280  -1.409  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.456  -0.208  -1.560  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.310   2.109   0.261  1.00  0.00           H  
HETATM   25  H11 UNL     1      -0.963   1.817  -1.359  1.00  0.00           H  
HETATM   26  H12 UNL     1      -1.139  -0.197   0.982  1.00  0.00           H  
HETATM   27  H13 UNL     1      -1.797  -0.449  -0.676  1.00  0.00           H  
HETATM   28  H14 UNL     1      -3.231   1.609  -0.391  1.00  0.00           H  
HETATM   29  H15 UNL     1      -2.599   1.755   1.258  1.00  0.00           H  
HETATM   30  H16 UNL     1      -4.802   0.710   1.230  1.00  0.00           H  
HETATM   31  H17 UNL     1      -3.530  -0.242   2.047  1.00  0.00           H  
HETATM   32  H18 UNL     1      -6.045  -1.627   1.209  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   15
CONECT    4    5   16   17
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8   22   23
CONECT    8    9   24   25
CONECT    9   10   26   27
CONECT   10   11   28   29
CONECT   11   12   30   31
CONECT   12   13   13   14
CONECT   14   32
END
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SMILES for NP0000535 (Sebacic acid)

OC(=O)CCCCCCCCC(O)=O
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INCHI for NP0000535 (Sebacic acid)

InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)
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Synonyms
ValueSource
1,10-Decanedioic acidChEBI
1,8-DicarboxyoctaneChEBI
Decanedioic acidChEBI
SebacinsaeureChEBI
1,10-DecanedioateGenerator
DecanedioateGenerator
SebacateGenerator
1,8-OctanedicarboxylateHMDB
1,8-Octanedicarboxylic acidHMDB
4,7-Dioxosebacic acidHMDB
4-OxodecanedioateHMDB
4-Oxodecanedioic acidHMDB
Acide sebaciqueHMDB
Decanedicarboxylic acidHMDB
Dicarboxylic acid C10HMDB
Ipomic acidHMDB
N-DecanedioateHMDB
N-Decanedioic acidHMDB
Sebacic acidsHMDB
SebacinsaureHMDB
Seracic acidHMDB
Sebacic acid, aluminum saltHMDB
Sebacic acid, monocadmium saltHMDB
Sebacic acid, sodium saltHMDB
Chemical FormulaC10H18O4
Average Mass202.2475 Da
Monoisotopic Mass202.12051 Da
IUPAC Namedecanedioic acid
Traditional Namesebacic acid
CAS Registry Number111-20-6
SMILES
OC(=O)CCCCCCCCC(O)=O
InChI Identifier
InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)
InChI KeyCXMXRPHRNRROMY-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, CD3OD, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anas platyrhynchosFooDB
AnatidaeFooDB
Angelica sinensisKNApSAcK Database
Anser anserFooDB
Apis ceranaLOTUS Database
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Bubalus bubalisFooDB
Caesalpinia pulcherrimaKNApSAcK Database
Capra aegagrus hircusFooDB
CervidaeFooDB
Cervus canadensisFooDB
ColumbaFooDB
ColumbidaeFooDB
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Gallus gallusFooDB
Glycine maxFooDB
Isatis tinctoriaLOTUS Database
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Ovis ariesFooDB
Phaseolus vulgarisLOTUS Database
PhasianidaeFooDB
Phasianus colchicusFooDB
Pinus sibiricaKNApSAcK Database
Ricinus communisKNApSAcK Database
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Trypanosoma bruceiLOTUS Database
Vigna radiataFooDB
Species Where Detected
Species NameSourceReference
Homo sapiens (Urine)KNApSAcK Database
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
  • Dicarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point130.8 °CNot Available
Boiling Point364.00 to 365.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1 mg/mLNot Available
LogP1.706 (est)The Good Scents Company Information System
Predicted Properties
PropertyValueSource
Water Solubility0.91 g/LALOGPS
logP1.93ALOGPS
logP2.27ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)4.72ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity51.14 m³·mol⁻¹ChemAxon
Polarizability22.61 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0000792
DrugBank IDDB07645
Phenol Explorer Compound IDNot Available
FoodDB IDFDB022247
KNApSAcK IDC00001202
Chemspider ID5004
KEGG Compound IDC08277
BioCyc IDCPD-3623
BiGG IDNot Available
Wikipedia LinkSebacic_acid
METLIN ID4240
PubChem Compound5192
PDB IDNot Available
ChEBI ID41865
Good Scents IDrw1281881
References
General References
  1. Shoemaker JD, Elliott WH: Automated screening of urine samples for carbohydrates, organic and amino acids after treatment with urease. J Chromatogr. 1991 Jan 2;562(1-2):125-38. [PubMed:2026685 ]
  2. Jakobs C, Sweetman L, Wadman SK, Duran M, Saudubray JM, Nyhan WL: Prenatal diagnosis of glutaric aciduria type II by direct chemical analysis of dicarboxylic acids in amniotic fluid. Eur J Pediatr. 1984 Jan;141(3):153-7. [PubMed:6698061 ]
  3. Fleming AB, Saltzman WM: Pharmacokinetics of the carmustine implant. Clin Pharmacokinet. 2002;41(6):403-19. [PubMed:12074689 ]
  4. Gregersen N, Kolvraa S, Mortensen PB, Rasmussen K: C6-C10-dicarboxylic aciduria: biochemical considerations in relation to diagnosis of beta-oxidation defects. Scand J Clin Lab Invest Suppl. 1982;161:15-27. [PubMed:6959231 ]
  5. Bertuzzi A, Finotti E, Mingrone G, Greco AV: Sebacic acid binding to human plasma albumin. Biochem Pharmacol. 1993 Feb 9;45(3):697-702. [PubMed:8442769 ]
  6. Capristo E, Mingrone G, De Gaetano A, Addolorato G, Greco AV, Gasbarrini G: A new HPLC method for the direct analysis of triglycerides of dicarboxylic acids in biological samples. Clin Chim Acta. 1999 Nov;289(1-2):11-21. [PubMed:10556649 ]
  7. Mingrone G, Tacchino RM, Castagneto M, Finotti E, Greco AV: Use of even-numbered carbon atom dicarboxylic salts in parenteral nutrition as fuel substrate. JPEN J Parenter Enteral Nutr. 1992 Jan-Feb;16(1):32-8. [PubMed:1738216 ]
  8. Curcoy A, Olsen RK, Ribes A, Trenchs V, Vilaseca MA, Campistol J, Osorio JH, Andresen BS, Gregersen N: Late-onset form of beta-electron transfer flavoprotein deficiency. Mol Genet Metab. 2003 Apr;78(4):247-9. [PubMed:12706375 ]