MiMeDB: Showing metabocard for (E)-2-decenoicacid (MMDBc0007362)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 00:34:30 UTC

Update Date

2024-10-09 18:44:37 UTC

Metabolite ID

MMDBc0007362

Metabolite Identification

Common Name

(E)-2-decenoicacid

Description

trans-Dec-2-enoic acid, also known as 10:1, N-8 trans or (2E)-decenoic acid, 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. trans-Dec-2-enoic acid is a very hydrophobic molecule, practically insoluble in water, and relatively neutral.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0010726
     RDKit          3D
trans-Dec-2-enoic acid
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.4557    0.1683   -0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4090    0.3897    0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5756   -0.6321    1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437   -0.6411    0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515    0.7109    1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8812    0.8297    0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0904    0.5612   -0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340    0.7094   -0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2016   -0.3164   -1.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6122   -0.2484   -1.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2280   -1.2423   -2.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3277    0.9188   -1.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964    1.0843   -1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4969   -0.0124   -1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8482   -0.6976   -1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4622    0.2559    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416    1.4317    0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112   -0.3438    2.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0499   -1.6161    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6125   -1.4043    1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0746   -0.9759   -0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1253    1.4827    0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192    0.9392    2.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5709    0.1917    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946    1.8805    0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7384   -0.4485   -0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383    1.3400   -1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0436    1.6317   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6659   -1.2622   -1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6467    1.1788   -0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 12 30  1  0
M  END

HMDB0010726
     RDKit          3D
trans-Dec-2-enoic acid
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.4557    0.1683   -0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4090    0.3897    0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5756   -0.6321    1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437   -0.6411    0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515    0.7109    1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8812    0.8297    0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0904    0.5612   -0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340    0.7094   -0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2016   -0.3164   -1.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6122   -0.2484   -1.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2280   -1.2423   -2.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3277    0.9188   -1.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964    1.0843   -1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4969   -0.0124   -1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8482   -0.6976   -1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4622    0.2559    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416    1.4317    0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112   -0.3438    2.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0499   -1.6161    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6125   -1.4043    1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0746   -0.9759   -0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1253    1.4827    0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192    0.9392    2.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5709    0.1917    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946    1.8805    0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7384   -0.4485   -0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383    1.3400   -1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0436    1.6317   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6659   -1.2622   -1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6467    1.1788   -0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 12 30  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      17.635 -11.839   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.969 -12.609   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.303 -11.839   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.636 -12.609   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.970 -11.839   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.304 -12.609   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.637 -11.839   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.971 -12.609   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.305 -11.839   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      29.639 -12.609   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      28.305 -10.299   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      16.302 -12.609   0.000  0.00  0.00           C+0
CONECT    1    2   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   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    1                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0010726
HETATM    1  C1  UNL     1      -3.456   0.168  -0.775  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.409   0.390   0.699  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.576  -0.632   1.437  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.144  -0.641   0.981  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.552   0.711   1.221  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.881   0.830   0.804  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.090   0.561  -0.667  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.534   0.709  -0.946  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.202  -0.316  -1.423  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.612  -0.248  -1.719  1.00  0.00           C  
HETATM   11  O1  UNL     1       5.228  -1.242  -2.175  1.00  0.00           O  
HETATM   12  O2  UNL     1       5.328   0.919  -1.510  1.00  0.00           O  
HETATM   13  H1  UNL     1      -3.096   1.084  -1.319  1.00  0.00           H  
HETATM   14  H2  UNL     1      -4.497  -0.012  -1.154  1.00  0.00           H  
HETATM   15  H3  UNL     1      -2.848  -0.698  -1.038  1.00  0.00           H  
HETATM   16  H4  UNL     1      -4.462   0.256   1.084  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.142   1.432   0.967  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.611  -0.344   2.519  1.00  0.00           H  
HETATM   19  H7  UNL     1      -3.050  -1.616   1.334  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.612  -1.404   1.588  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.075  -0.976  -0.069  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.125   1.483   0.660  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.619   0.939   2.293  1.00  0.00           H  
HETATM   24  H12 UNL     1       1.571   0.192   1.374  1.00  0.00           H  
HETATM   25  H13 UNL     1       1.195   1.880   0.983  1.00  0.00           H  
HETATM   26  H14 UNL     1       0.738  -0.449  -0.953  1.00  0.00           H  
HETATM   27  H15 UNL     1       0.538   1.340  -1.241  1.00  0.00           H  
HETATM   28  H16 UNL     1       3.044   1.632  -0.767  1.00  0.00           H  
HETATM   29  H17 UNL     1       2.666  -1.262  -1.603  1.00  0.00           H  
HETATM   30  H18 UNL     1       5.647   1.179  -0.590  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8   26   27
CONECT    8    9    9   28
CONECT    9   10   29
CONECT   10   11   11   12
CONECT   12   30
END

HMDB0010726
     RDKit          3D
trans-Dec-2-enoic acid
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.4557    0.1683   -0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4090    0.3897    0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5756   -0.6321    1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437   -0.6411    0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515    0.7109    1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8812    0.8297    0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0904    0.5612   -0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340    0.7094   -0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2016   -0.3164   -1.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6122   -0.2484   -1.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2280   -1.2423   -2.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3277    0.9188   -1.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964    1.0843   -1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4969   -0.0124   -1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8482   -0.6976   -1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4622    0.2559    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416    1.4317    0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112   -0.3438    2.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0499   -1.6161    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6125   -1.4043    1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0746   -0.9759   -0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1253    1.4827    0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192    0.9392    2.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5709    0.1917    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946    1.8805    0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7384   -0.4485   -0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383    1.3400   -1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0436    1.6317   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6659   -1.2622   -1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6467    1.1788   -0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 12 30  1  0
M  END

Synonyms

Value	Source
(2E)-Decenoic acid	ChEBI
(e)-2-Decenoic acid	ChEBI
(e)-2-Decensaeure	ChEBI
10:1, N-8 trans	ChEBI
2-trans-Decenoic acid	ChEBI
C10:1, N-8 trans	ChEBI
(2E)-Decenoate	Generator
(e)-2-Decenoate	Generator
2-trans-Decenoate	Generator
trans-Dec-2-enoate	Generator
2-Decenoic acid	MeSH
2-Decenoic acid, (e)-isomer	MeSH
cis-2-Decenoic acid	MeSH

Molecular Formula

C₁₀H₁₈O₂

Average Mass

170.2487

Monoisotopic Mass

170.13067982

IUPAC Name

(2E)-dec-2-enoic acid

Traditional Name

trans-2-decenoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCC\C=C\C(O)=O

InChI Identifier

InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,2-7H2,1H3,(H,11,12)/b9-8+

InChI Key

WXBXVVIUZANZAU-CMDGGOBGSA-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Unsaturated fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
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

2-decenoic acid (CHEBI:50467 )
Unsaturated fatty acids (LMFA01030029 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.057 g/L	ALOGPS
logP	4.02	ALOGPS
logP	3.59	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	5.03	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	50.57 m³·mol⁻¹	ChemAxon
Polarizability	20.97 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-b161a74b3c916296d9a6	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-b161a74b3c916296d9a6	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-9300000000-3c6ee85783258c8d9de8	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9200000000-ac7aba764c342122133c	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fk9-0900000000-0e4a19b2bf57f0c9f0e8	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0m90-4900000000-db21f9f94ce4cb161eb4	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-e2c679248a5e1ecfbb47	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-a55ecbe27369819808b3	2016-08-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-016r-1900000000-842aff7043f863a36cd5	2016-08-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9400000000-050992d462f10529769f	2016-08-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0apj-9200000000-c3711ebe5d69451fa983	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-067i-9000000000-251c4ab066596d41be04	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05mo-9000000000-88b42f30dc0877d753a5	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-016r-0900000000-3df3e67dbc16840f832f	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-b46a6b7e363a10608379	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-9100000000-b41467952d72f6935f0f	2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)		2016-09-19	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 15.09 MHz, CDCl₃, experimental)		2016-09-19	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191709	Fatty acid synthase	Enzyme	P49327	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1		Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Plant	Tea		FooDB	31437929
Plant	Tea	Camellia sinensis	FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Tea		FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0010726

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016401

KNApSAcK ID

Not Available

Chemspider ID

4445851

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5282724

PDB ID

Not Available

ChEBI ID

50467

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [PubMed:11413487 ]
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. doi: 10.1194/jlr.R600022-JLR200. Epub 2006 Aug 10. [PubMed:16902246 ]
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. doi: 10.1194/jlr.R700005-JLR200. Epub 2007 Mar 20. [PubMed:17374880 ]
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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (E)-2-decenoicacid (MMDBc0007362)

MOL for #<Metabolite:0x00007f46ce387658>

3D MOL for #<Metabolite:0x00007f46ce387658>

3D SDF for #<Metabolite:0x00007f46ce387658>

3D-SDF for #<Metabolite:0x00007f46ce387658>

PDB for #<Metabolite:0x00007f46ce387658>

3D PDB for #<Metabolite:0x00007f46ce387658>

SMILES for #<Metabolite:0x00007f46ce387658>

INCHI for #<Metabolite:0x00007f46ce387658>

Structure for #<Metabolite:0x00007f46ce387658>

3D Structure for #<Metabolite:0x00007f46ce387658>