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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:37:25 UTC

Update Date

2022-03-07 02:56:07 UTC

HMDB ID

HMDB0039241

Secondary Accession Numbers

HMDB39241

Metabolite Identification

Common Name

Pisumic acid

Description

Pisumic acid, also known as pisumate, belongs to the class of organic compounds known as abscisic acids and derivatives. These are terpene compounds containing the abscisic acid moiety, which is characterized by a 3-methylpenta-2,4-dienoic acid attached to the C1 carbon of a 4-oxocyclohex-2-ene moiety. Based on a literature review a small amount of articles have been published on Pisumic acid.

Structure

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

HMDB0039241
     RDKit          3D
Pisumic acid
 42 42  0  0  0  0  0  0  0  0999 V2000
    0.0541    2.6626   -0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0183    1.6441   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2064    1.8854   -0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3961    1.0126   -0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4935    1.7095    0.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1597   -0.1888    0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350   -0.6767    0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591   -1.0733   -1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427   -1.8973    1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739   -2.8556    0.7366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    0.4252    0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1982    0.7238    2.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5564   -0.0809    0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3804    0.0228   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7340   -0.4610   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3359   -1.1219    0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4864   -0.3024   -1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8690   -0.7501   -1.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5051   -1.3323   -0.4796 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5285   -0.5135   -2.5863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9641    2.4535    0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2855    3.6824    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542    2.8040   -1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3525    2.7997   -1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6662    0.6493   -1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2136    2.5839    0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939   -0.9700    0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2863    0.1209    1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716   -0.1859   -1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4167   -1.5246   -1.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6956   -1.8610   -1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6784   -1.6409    2.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289   -2.3207    0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -3.1212   -0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    1.5112    2.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   -0.5539    1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9352    0.5201   -1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975   -2.1517    0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665   -0.5622    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928   -1.1014    1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9873    0.2029   -2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4940   -0.1666   -2.5074 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  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 11  2  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 20 42  1  0
M  END


  Mrv0541 02241211302D          

 20 20  0  0  0  0            999 V2000
   -2.4987   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987   -1.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844   -1.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713   -1.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844    0.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1972    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143   -1.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556   -1.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556    0.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713    0.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556   -0.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713    0.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.9352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2143   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844    1.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8 20  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039241

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(\C=C\C1(O)C(C)=CC(O)CC1(C)CO)=C/C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O5/c1-10(6-13(18)19)4-5-15(20)11(2)7-12(17)8-14(15,3)9-16/h4-7,12,16-17,20H,8-9H2,1-3H3,(H,18,19)/b5-4+,10-6+

> <INCHI_KEY>
GBHKILLDPRFXNU-UMCKCUICSA-N

> <FORMULA>
C15H22O5

> <MOLECULAR_WEIGHT>
282.3322

> <EXACT_MASS>
282.146723814

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
29.885814509011205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E)-5-[1,4-dihydroxy-6-(hydroxymethyl)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
0.40116584866666677

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.348286214337058

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6435938008452675

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7967183492242045

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
77.6485

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E)-5-[1,4-dihydroxy-6-(hydroxymethyl)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039241
     RDKit          3D
Pisumic acid
 42 42  0  0  0  0  0  0  0  0999 V2000
    0.0541    2.6626   -0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0183    1.6441   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2064    1.8854   -0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3961    1.0126   -0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4935    1.7095    0.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1597   -0.1888    0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350   -0.6767    0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591   -1.0733   -1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427   -1.8973    1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739   -2.8556    0.7366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    0.4252    0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1982    0.7238    2.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5564   -0.0809    0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3804    0.0228   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7340   -0.4610   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3359   -1.1219    0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4864   -0.3024   -1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8690   -0.7501   -1.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5051   -1.3323   -0.4796 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5285   -0.5135   -2.5863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9641    2.4535    0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2855    3.6824    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542    2.8040   -1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3525    2.7997   -1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6662    0.6493   -1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2136    2.5839    0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939   -0.9700    0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2863    0.1209    1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716   -0.1859   -1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4167   -1.5246   -1.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6956   -1.8610   -1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6784   -1.6409    2.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289   -2.3207    0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -3.1212   -0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    1.5112    2.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   -0.5539    1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9352    0.5201   -1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975   -2.1517    0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665   -0.5622    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928   -1.1014    1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9873    0.2029   -2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4940   -0.1666   -2.5074 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  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 11  2  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 20 42  1  0
M  END

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      -4.664  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.664  -2.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.331  -2.876   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.000  -2.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.000  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.331   0.204   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.101   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.560   1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.000  -2.876   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.664  -2.876   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.664   0.204   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.667  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.000   0.204   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.333  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.667   0.204   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.664  -1.335   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.000   1.746   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.667   1.746   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.000  -0.564   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -3.331   2.876   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6   11   16                                             
CONECT    6    1    5    7    8                                             
CONECT    7    6                                                            
CONECT    8    6   20                                                       
CONECT    9    2                                                            
CONECT   10    4                                                            
CONECT   11    5   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   18   19                                                  
CONECT   16    5                                                            
CONECT   17   13                                                            
CONECT   18   15                                                            
CONECT   19   15                                                            
CONECT   20    8                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0039241
HETATM    1  C1  UNL     1       0.054   2.663  -0.242  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.018   1.644  -0.001  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.206   1.885  -0.538  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.396   1.013  -0.421  1.00  0.00           C  
HETATM    5  O1  UNL     1      -4.493   1.709   0.114  1.00  0.00           O  
HETATM    6  C5  UNL     1      -3.160  -0.189   0.451  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.735  -0.677   0.294  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.459  -1.073  -1.132  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.543  -1.897   1.186  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.474  -2.856   0.737  1.00  0.00           O  
HETATM   11  C9  UNL     1      -0.837   0.425   0.778  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.198   0.724   2.091  1.00  0.00           O  
HETATM   13  C10 UNL     1       0.556  -0.081   0.808  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.380   0.023  -0.200  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.734  -0.461  -0.189  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.336  -1.122   0.970  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.486  -0.302  -1.278  1.00  0.00           C  
HETATM   18  C15 UNL     1       4.869  -0.750  -1.388  1.00  0.00           C  
HETATM   19  O4  UNL     1       5.505  -1.332  -0.480  1.00  0.00           O  
HETATM   20  O5  UNL     1       5.529  -0.513  -2.586  1.00  0.00           O  
HETATM   21  H1  UNL     1       0.964   2.454   0.347  1.00  0.00           H  
HETATM   22  H2  UNL     1      -0.285   3.682   0.108  1.00  0.00           H  
HETATM   23  H3  UNL     1       0.254   2.804  -1.329  1.00  0.00           H  
HETATM   24  H4  UNL     1      -2.353   2.800  -1.124  1.00  0.00           H  
HETATM   25  H5  UNL     1      -3.666   0.649  -1.430  1.00  0.00           H  
HETATM   26  H6  UNL     1      -4.214   2.584   0.489  1.00  0.00           H  
HETATM   27  H7  UNL     1      -3.894  -0.970   0.169  1.00  0.00           H  
HETATM   28  H8  UNL     1      -3.286   0.121   1.509  1.00  0.00           H  
HETATM   29  H9  UNL     1      -1.272  -0.186  -1.757  1.00  0.00           H  
HETATM   30  H10 UNL     1      -2.417  -1.525  -1.525  1.00  0.00           H  
HETATM   31  H11 UNL     1      -0.696  -1.861  -1.225  1.00  0.00           H  
HETATM   32  H12 UNL     1      -1.678  -1.641   2.240  1.00  0.00           H  
HETATM   33  H13 UNL     1      -0.529  -2.321   0.985  1.00  0.00           H  
HETATM   34  H14 UNL     1      -2.135  -3.121  -0.173  1.00  0.00           H  
HETATM   35  H15 UNL     1      -0.657   1.511   2.354  1.00  0.00           H  
HETATM   36  H16 UNL     1       0.860  -0.554   1.721  1.00  0.00           H  
HETATM   37  H17 UNL     1       0.935   0.520  -1.070  1.00  0.00           H  
HETATM   38  H18 UNL     1       3.697  -2.152   0.741  1.00  0.00           H  
HETATM   39  H19 UNL     1       4.267  -0.562   1.311  1.00  0.00           H  
HETATM   40  H20 UNL     1       2.693  -1.101   1.866  1.00  0.00           H  
HETATM   41  H21 UNL     1       2.987   0.203  -2.118  1.00  0.00           H  
HETATM   42  H22 UNL     1       6.494  -0.167  -2.507  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    3   11
CONECT    3    4   24
CONECT    4    5    6   25
CONECT    5   26
CONECT    6    7   27   28
CONECT    7    8    9   11
CONECT    8   29   30   31
CONECT    9   10   32   33
CONECT   10   34
CONECT   11   12   13
CONECT   12   35
CONECT   13   14   14   36
CONECT   14   15   37
CONECT   15   16   17   17
CONECT   16   38   39   40
CONECT   17   18   41
CONECT   18   19   19   20
CONECT   20   42
END

HMDB0039241
     RDKit          3D
Pisumic acid
 42 42  0  0  0  0  0  0  0  0999 V2000
    0.0541    2.6626   -0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0183    1.6441   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2064    1.8854   -0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3961    1.0126   -0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4935    1.7095    0.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1597   -0.1888    0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350   -0.6767    0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591   -1.0733   -1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427   -1.8973    1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739   -2.8556    0.7366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    0.4252    0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1982    0.7238    2.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5564   -0.0809    0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3804    0.0228   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7340   -0.4610   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3359   -1.1219    0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4864   -0.3024   -1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8690   -0.7501   -1.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5051   -1.3323   -0.4796 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5285   -0.5135   -2.5863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9641    2.4535    0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2855    3.6824    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542    2.8040   -1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3525    2.7997   -1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6662    0.6493   -1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2136    2.5839    0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939   -0.9700    0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2863    0.1209    1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716   -0.1859   -1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4167   -1.5246   -1.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6956   -1.8610   -1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6784   -1.6409    2.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289   -2.3207    0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -3.1212   -0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    1.5112    2.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   -0.5539    1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9352    0.5201   -1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975   -2.1517    0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665   -0.5622    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928   -1.1014    1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9873    0.2029   -2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4940   -0.1666   -2.5074 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  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 11  2  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 20 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Pisumate	Generator
(2E,4E)-5-[1,4-Dihydroxy-6-(hydroxymethyl)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate	HMDB

Chemical Formula

C₁₅H₂₂O₅

Average Molecular Weight

282.3322

Monoisotopic Molecular Weight

282.146723814

IUPAC Name

(2E,4E)-5-[1,4-dihydroxy-6-(hydroxymethyl)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid

Traditional Name

(2E,4E)-5-[1,4-dihydroxy-6-(hydroxymethyl)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid

CAS Registry Number

Not Available

SMILES

C\C(\C=C\C1(O)C(C)=CC(O)CC1(C)CO)=C/C(O)=O

InChI Identifier

InChI=1S/C15H22O5/c1-10(6-13(18)19)4-5-15(20)11(2)7-12(17)8-14(15,3)9-16/h4-7,12,16-17,20H,8-9H2,1-3H3,(H,18,19)/b5-4+,10-6+

InChI Key

GBHKILLDPRFXNU-UMCKCUICSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as abscisic acids and derivatives. These are terpene compounds containing the abscisic acid moiety, which is characterized by a 3-methylpenta-2,4-dienoic acid attached to the C1 carbon of a 4-oxocyclohex-2-ene moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Abscisic acids and derivatives

Alternative Parents

Substituents

Abscisic acid
Medium-chain fatty acid
Branched fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Tertiary alcohol
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Primary alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039241)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039241)

Source

Endogenous

Endogenous (HMDB: HMDB0039241)

Plant

Fabaceae (HMDB: HMDB0039241)

Animal

Animal (HMDB: HMDB0039241)

Exogenous

Food

Food (HMDB: HMDB0039241)

Pulse

Pea

Common pea (FooDB: FOOD00141)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0039241)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0039241)

Cellular process

Cell signaling (HMDB: HMDB0039241)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0039241)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039241)

Nutrient

Nutrient (HMDB: HMDB0039241)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039241)

Emulsifier (HMDB: HMDB0039241)

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
Water Solubility	0.88 g/L	ALOGPS
logP	0.51	ALOGPS
logP	0.4	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	4.64	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	77.65 m³·mol⁻¹	ChemAxon
Polarizability	29.89 Å³	ChemAxon
Number of Rings	1	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
DarkChem	[M+H]+	171.571	31661259
DarkChem	[M-H]-	166.411	31661259
DeepCCS	[M+H]+	182.409	30932474
DeepCCS	[M-H]-	180.051	30932474
DeepCCS	[M-2H]-	212.938	30932474
DeepCCS	[M+Na]+	188.502	30932474
AllCCS	[M+H]+	167.7	32859911
AllCCS	[M+H-H2O]+	164.3	32859911
AllCCS	[M+NH4]+	170.8	32859911
AllCCS	[M+Na]+	171.6	32859911
AllCCS	[M-H]-	168.8	32859911
AllCCS	[M+Na-2H]-	169.3	32859911
AllCCS	[M+HCOO]-	170.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pisumic acid	C\C(\C=C\C1(O)C(C)=CC(O)CC1(C)CO)=C/C(O)=O	4188.7	Standard polar	33892256
Pisumic acid	C\C(\C=C\C1(O)C(C)=CC(O)CC1(C)CO)=C/C(O)=O	2241.0	Standard non polar	33892256
Pisumic acid	C\C(\C=C\C1(O)C(C)=CC(O)CC1(C)CO)=C/C(O)=O	2442.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pisumic acid,1TMS,isomer #1	CC1=CC(O)CC(C)(CO)C1(/C=C/C(C)=C/C(=O)O)O[Si](C)(C)C	2538.0	Semi standard non polar	33892256
Pisumic acid,1TMS,isomer #2	CC1=CC(O[Si](C)(C)C)CC(C)(CO)C1(O)/C=C/C(C)=C/C(=O)O	2498.0	Semi standard non polar	33892256
Pisumic acid,1TMS,isomer #3	CC1=CC(O)CC(C)(CO[Si](C)(C)C)C1(O)/C=C/C(C)=C/C(=O)O	2500.6	Semi standard non polar	33892256
Pisumic acid,1TMS,isomer #4	CC1=CC(O)CC(C)(CO)C1(O)/C=C/C(C)=C/C(=O)O[Si](C)(C)C	2526.6	Semi standard non polar	33892256
Pisumic acid,2TMS,isomer #1	CC1=CC(O[Si](C)(C)C)CC(C)(CO)C1(/C=C/C(C)=C/C(=O)O)O[Si](C)(C)C	2489.6	Semi standard non polar	33892256
Pisumic acid,2TMS,isomer #2	CC1=CC(O)CC(C)(CO[Si](C)(C)C)C1(/C=C/C(C)=C/C(=O)O)O[Si](C)(C)C	2507.6	Semi standard non polar	33892256
Pisumic acid,2TMS,isomer #3	CC1=CC(O)CC(C)(CO)C1(/C=C/C(C)=C/C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2541.8	Semi standard non polar	33892256
Pisumic acid,2TMS,isomer #4	CC1=CC(O[Si](C)(C)C)CC(C)(CO[Si](C)(C)C)C1(O)/C=C/C(C)=C/C(=O)O	2465.5	Semi standard non polar	33892256
Pisumic acid,2TMS,isomer #5	CC1=CC(O[Si](C)(C)C)CC(C)(CO)C1(O)/C=C/C(C)=C/C(=O)O[Si](C)(C)C	2508.5	Semi standard non polar	33892256
Pisumic acid,2TMS,isomer #6	CC1=CC(O)CC(C)(CO[Si](C)(C)C)C1(O)/C=C/C(C)=C/C(=O)O[Si](C)(C)C	2510.0	Semi standard non polar	33892256
Pisumic acid,3TMS,isomer #1	CC1=CC(O[Si](C)(C)C)CC(C)(CO[Si](C)(C)C)C1(/C=C/C(C)=C/C(=O)O)O[Si](C)(C)C	2459.5	Semi standard non polar	33892256
Pisumic acid,3TMS,isomer #2	CC1=CC(O[Si](C)(C)C)CC(C)(CO)C1(/C=C/C(C)=C/C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2519.5	Semi standard non polar	33892256
Pisumic acid,3TMS,isomer #3	CC1=CC(O)CC(C)(CO[Si](C)(C)C)C1(/C=C/C(C)=C/C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2500.9	Semi standard non polar	33892256
Pisumic acid,3TMS,isomer #4	CC1=CC(O[Si](C)(C)C)CC(C)(CO[Si](C)(C)C)C1(O)/C=C/C(C)=C/C(=O)O[Si](C)(C)C	2486.8	Semi standard non polar	33892256
Pisumic acid,4TMS,isomer #1	CC1=CC(O[Si](C)(C)C)CC(C)(CO[Si](C)(C)C)C1(/C=C/C(C)=C/C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2454.2	Semi standard non polar	33892256
Pisumic acid,1TBDMS,isomer #1	CC1=CC(O)CC(C)(CO)C1(/C=C/C(C)=C/C(=O)O)O[Si](C)(C)C(C)(C)C	2786.8	Semi standard non polar	33892256
Pisumic acid,1TBDMS,isomer #2	CC1=CC(O[Si](C)(C)C(C)(C)C)CC(C)(CO)C1(O)/C=C/C(C)=C/C(=O)O	2774.5	Semi standard non polar	33892256
Pisumic acid,1TBDMS,isomer #3	CC1=CC(O)CC(C)(CO[Si](C)(C)C(C)(C)C)C1(O)/C=C/C(C)=C/C(=O)O	2757.2	Semi standard non polar	33892256
Pisumic acid,1TBDMS,isomer #4	CC1=CC(O)CC(C)(CO)C1(O)/C=C/C(C)=C/C(=O)O[Si](C)(C)C(C)(C)C	2782.9	Semi standard non polar	33892256
Pisumic acid,2TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)CC(C)(CO)C1(/C=C/C(C)=C/C(=O)O)O[Si](C)(C)C(C)(C)C	2974.8	Semi standard non polar	33892256
Pisumic acid,2TBDMS,isomer #2	CC1=CC(O)CC(C)(CO[Si](C)(C)C(C)(C)C)C1(/C=C/C(C)=C/C(=O)O)O[Si](C)(C)C(C)(C)C	2974.3	Semi standard non polar	33892256
Pisumic acid,2TBDMS,isomer #3	CC1=CC(O)CC(C)(CO)C1(/C=C/C(C)=C/C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3004.7	Semi standard non polar	33892256
Pisumic acid,2TBDMS,isomer #4	CC1=CC(O[Si](C)(C)C(C)(C)C)CC(C)(CO[Si](C)(C)C(C)(C)C)C1(O)/C=C/C(C)=C/C(=O)O	2981.4	Semi standard non polar	33892256
Pisumic acid,2TBDMS,isomer #5	CC1=CC(O[Si](C)(C)C(C)(C)C)CC(C)(CO)C1(O)/C=C/C(C)=C/C(=O)O[Si](C)(C)C(C)(C)C	3004.1	Semi standard non polar	33892256
Pisumic acid,2TBDMS,isomer #6	CC1=CC(O)CC(C)(CO[Si](C)(C)C(C)(C)C)C1(O)/C=C/C(C)=C/C(=O)O[Si](C)(C)C(C)(C)C	3013.7	Semi standard non polar	33892256
Pisumic acid,3TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)CC(C)(CO[Si](C)(C)C(C)(C)C)C1(/C=C/C(C)=C/C(=O)O)O[Si](C)(C)C(C)(C)C	3176.5	Semi standard non polar	33892256
Pisumic acid,3TBDMS,isomer #2	CC1=CC(O[Si](C)(C)C(C)(C)C)CC(C)(CO)C1(/C=C/C(C)=C/C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3191.8	Semi standard non polar	33892256
Pisumic acid,3TBDMS,isomer #3	CC1=CC(O)CC(C)(CO[Si](C)(C)C(C)(C)C)C1(/C=C/C(C)=C/C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3181.1	Semi standard non polar	33892256
Pisumic acid,3TBDMS,isomer #4	CC1=CC(O[Si](C)(C)C(C)(C)C)CC(C)(CO[Si](C)(C)C(C)(C)C)C1(O)/C=C/C(C)=C/C(=O)O[Si](C)(C)C(C)(C)C	3202.3	Semi standard non polar	33892256
Pisumic acid,4TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)CC(C)(CO[Si](C)(C)C(C)(C)C)C1(/C=C/C(C)=C/C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3360.3	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 - Pisumic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-014r-7590000000-499b31d9b20338da961c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pisumic acid GC-MS (4 TMS) - 70eV, Positive	splash10-0a4i-5302690000-518a08bda8ac29b1737e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pisumic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pisumic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Pisumic acid 10V, Positive-QTOF	splash10-014j-0090000000-eeb37e6ec229eaf6b298	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pisumic acid 20V, Positive-QTOF	splash10-0lka-0190000000-2dafda99568826ae3675	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pisumic acid 40V, Positive-QTOF	splash10-0q2l-8960000000-0d9d76948fa435a769ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pisumic acid 10V, Negative-QTOF	splash10-001i-0190000000-8530a35d80b70cee0b29	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pisumic acid 20V, Negative-QTOF	splash10-02ai-0190000000-808eb97e7df5dad57be2	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pisumic acid 40V, Negative-QTOF	splash10-0a4r-3590000000-c5d419c65ab95d9fe386	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pisumic acid 10V, Negative-QTOF	splash10-00kr-0090000000-e6f308a5d543f2194ffa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pisumic acid 20V, Negative-QTOF	splash10-0670-3890000000-8c677c3e22d155b08bfe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pisumic acid 40V, Negative-QTOF	splash10-0q39-4690000000-9b80c017ec62d2267fd7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pisumic acid 10V, Positive-QTOF	splash10-014j-0090000000-c69c10e4095b19512f6f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pisumic acid 20V, Positive-QTOF	splash10-0uxs-1590000000-061145f4a4288c5ad9bb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pisumic acid 40V, Positive-QTOF	splash10-00lf-9320000000-ea61b43a4f20b131e0bc	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB018778

KNApSAcK ID

Not Available

Chemspider ID

35014766

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752585

PDB ID

Not Available

ChEBI ID

174703

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [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. 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. 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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Pisumic acid (HMDB0039241)

MOL for HMDB0039241 (Pisumic acid)

3D MOL for HMDB0039241 (Pisumic acid)

3D SDF for HMDB0039241 (Pisumic acid)

3D-SDF for HMDB0039241 (Pisumic acid)

PDB for HMDB0039241 (Pisumic acid)

3D PDB for HMDB0039241 (Pisumic acid)

SMILES for HMDB0039241 (Pisumic acid)

INCHI for HMDB0039241 (Pisumic acid)

Structure for HMDB0039241 (Pisumic acid)

3D Structure for HMDB0039241 (Pisumic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra