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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 21:06:22 UTC

Update Date

2021-09-23 21:06:22 UTC

HMDB ID

HMDB0302844

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Phaseic acid

Description

Phaseic acid, also known as phaseate, belongs to abscisic acids and derivatives class of compounds. Those 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. Phaseic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Phaseic acid can be found in a number of food items such as boysenberry, prunus (cherry, plum), european plum, and wild rice, which makes phaseic acid a potential biomarker for the consumption of these food products. Phaseic acid is a terpenoid catabolite of abscisic acid. Like abscisic acid, it is a plant hormone associated with photosynthesis arrest and abscission .

Structure

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

HMDB0302844
     RDKit          3D
Phaseic acid
 40 41  0  0  0  0  0  0  0  0999 V2000
    2.7247   -1.4375   -1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7066   -0.4171   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528    0.0759    0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475   -0.2933    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9565    0.2890    0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060    0.7447    2.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.6397    0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0713   -1.6316    1.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2511    0.3894    1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7759    1.5998    0.5779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598    1.4361   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6809    2.6408    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8130    1.0293   -1.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6449   -0.1855   -1.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177   -0.2943   -2.3882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4067   -1.2659   -0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8766    0.0145    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1713   -0.4270   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522   -1.2842   -1.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    0.1106    0.4184 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3076   -2.3512   -0.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7430   -1.7559   -1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858   -1.0524   -2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4893    0.8401    1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1590   -1.0219   -0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0510    0.1449    2.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -2.5101    1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5844   -1.1562    2.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1183   -1.8776    2.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4750    0.3660    2.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1894    0.0891    0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2963    3.5302   -0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2855    2.8794    1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1404    2.5889   -0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9001    0.8551   -2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3483    1.9075   -1.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3536   -1.8625   -0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6110   -1.9731   -0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8380    0.7715    1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3956    1.1340    0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  2 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 11  5  1  0
 16  7  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  0
  6 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 20 40  1  0
M  END


  Mrv0541 02241223332D          

 20 21  0  0  0  0            999 V2000
   -2.1583   -1.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9529   -0.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5698    0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5698    0.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786    1.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253    0.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449    1.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2678   -1.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103    0.6512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2548    1.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7063   -1.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380   -0.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8840   -0.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2672   -0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2672   -1.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2548    0.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820   -0.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0348   -0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8564    0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0348    0.5141    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
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302844

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(\C=C\C1(O)C2(C)COC1(C)CC(=O)C2)=C/C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,19H,7-9H2,1-3H3,(H,17,18)/b5-4+,10-6+

> <INCHI_KEY>
IZGYIFFQBZWOLJ-UMCKCUICSA-N

> <FORMULA>
C15H20O5

> <MOLECULAR_WEIGHT>
280.3163

> <EXACT_MASS>
280.13107375

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
28.96843914537267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E)-5-{8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl}-3-methylpenta-2,4-dienoic acid

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
0.9386962089999997

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.87081660449261

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.525682411124252

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7304082710824202

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
73.8654

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E)-5-{8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl}-3-methylpenta-2,4-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302844
     RDKit          3D
Phaseic acid
 40 41  0  0  0  0  0  0  0  0999 V2000
    2.7247   -1.4375   -1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7066   -0.4171   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528    0.0759    0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475   -0.2933    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9565    0.2890    0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060    0.7447    2.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.6397    0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0713   -1.6316    1.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2511    0.3894    1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7759    1.5998    0.5779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598    1.4361   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6809    2.6408    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8130    1.0293   -1.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6449   -0.1855   -1.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177   -0.2943   -2.3882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4067   -1.2659   -0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8766    0.0145    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1713   -0.4270   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522   -1.2842   -1.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    0.1106    0.4184 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3076   -2.3512   -0.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7430   -1.7559   -1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858   -1.0524   -2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4893    0.8401    1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1590   -1.0219   -0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0510    0.1449    2.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -2.5101    1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5844   -1.1562    2.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1183   -1.8776    2.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4750    0.3660    2.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1894    0.0891    0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2963    3.5302   -0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2855    2.8794    1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1404    2.5889   -0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9001    0.8551   -2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3483    1.9075   -1.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3536   -1.8625   -0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6110   -1.9731   -0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8380    0.7715    1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3956    1.1340    0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  2 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 11  5  1  0
 16  7  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  0
  6 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 20 40  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      -4.029  -2.366   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.645  -0.958   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.797   0.064   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.797   1.599   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.133   2.366   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.727   1.599   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.831   2.366   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.367  -1.981   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.006   1.216   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -6.076   2.238   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       5.052  -2.110   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.924  -0.703   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.517  -0.063   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.365  -0.830   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.365  -2.237   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.076   0.064   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.086  -0.191   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.065  -0.830   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.599   0.064   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.065   0.960   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8   19                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9   19                                             
CONECT    7    6                                                            
CONECT    8    2    9                                                       
CONECT    9    6    8                                                       
CONECT   10    4                                                            
CONECT   11   12                                                            
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14                                                            
CONECT   16   12                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19                                                       
CONECT   19    2    6   18   20                                             
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0302844
HETATM    1  C1  UNL     1       2.725  -1.438  -1.121  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.707  -0.417  -0.057  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.453   0.076   0.484  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.248  -0.293   0.123  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.957   0.289   0.756  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.706   0.745   2.044  1.00  0.00           O  
HETATM    7  C6  UNL     1      -2.143  -0.640   0.797  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.071  -1.632   1.922  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.251   0.389   1.024  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.776   1.600   0.578  1.00  0.00           O  
HETATM   11  C9  UNL     1      -1.560   1.436  -0.034  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.681   2.641   0.015  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.813   1.029  -1.475  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.645  -0.185  -1.530  1.00  0.00           C  
HETATM   15  O3  UNL     1      -3.518  -0.294  -2.388  1.00  0.00           O  
HETATM   16  C13 UNL     1      -2.407  -1.266  -0.533  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.877   0.014   0.369  1.00  0.00           C  
HETATM   18  C15 UNL     1       5.171  -0.427  -0.117  1.00  0.00           C  
HETATM   19  O4  UNL     1       5.352  -1.284  -1.014  1.00  0.00           O  
HETATM   20  O5  UNL     1       6.353   0.111   0.418  1.00  0.00           O  
HETATM   21  H1  UNL     1       3.308  -2.351  -0.804  1.00  0.00           H  
HETATM   22  H2  UNL     1       1.743  -1.756  -1.496  1.00  0.00           H  
HETATM   23  H3  UNL     1       3.286  -1.052  -2.025  1.00  0.00           H  
HETATM   24  H4  UNL     1       1.489   0.840   1.281  1.00  0.00           H  
HETATM   25  H5  UNL     1       0.159  -1.022  -0.636  1.00  0.00           H  
HETATM   26  H6  UNL     1      -0.051   0.145   2.449  1.00  0.00           H  
HETATM   27  H7  UNL     1      -1.504  -2.510   1.560  1.00  0.00           H  
HETATM   28  H8  UNL     1      -1.584  -1.156   2.785  1.00  0.00           H  
HETATM   29  H9  UNL     1      -3.118  -1.878   2.207  1.00  0.00           H  
HETATM   30  H10 UNL     1      -3.475   0.366   2.107  1.00  0.00           H  
HETATM   31  H11 UNL     1      -4.189   0.089   0.497  1.00  0.00           H  
HETATM   32  H12 UNL     1      -1.296   3.530  -0.313  1.00  0.00           H  
HETATM   33  H13 UNL     1      -0.285   2.879   1.001  1.00  0.00           H  
HETATM   34  H14 UNL     1       0.140   2.589  -0.730  1.00  0.00           H  
HETATM   35  H15 UNL     1      -0.900   0.855  -2.044  1.00  0.00           H  
HETATM   36  H16 UNL     1      -2.348   1.908  -1.939  1.00  0.00           H  
HETATM   37  H17 UNL     1      -3.354  -1.862  -0.445  1.00  0.00           H  
HETATM   38  H18 UNL     1      -1.611  -1.973  -0.872  1.00  0.00           H  
HETATM   39  H19 UNL     1       3.838   0.772   1.158  1.00  0.00           H  
HETATM   40  H20 UNL     1       6.396   1.134   0.407  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   17   17
CONECT    3    4    4   24
CONECT    4    5   25
CONECT    5    6    7   11
CONECT    6   26
CONECT    7    8    9   16
CONECT    8   27   28   29
CONECT    9   10   30   31
CONECT   10   11
CONECT   11   12   13
CONECT   12   32   33   34
CONECT   13   14   35   36
CONECT   14   15   15   16
CONECT   16   37   38
CONECT   17   18   39
CONECT   18   19   19   20
CONECT   20   40
END

HMDB0302844
     RDKit          3D
Phaseic acid
 40 41  0  0  0  0  0  0  0  0999 V2000
    2.7247   -1.4375   -1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7066   -0.4171   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528    0.0759    0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475   -0.2933    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9565    0.2890    0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060    0.7447    2.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.6397    0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0713   -1.6316    1.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2511    0.3894    1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7759    1.5998    0.5779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598    1.4361   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6809    2.6408    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8130    1.0293   -1.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6449   -0.1855   -1.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177   -0.2943   -2.3882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4067   -1.2659   -0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8766    0.0145    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1713   -0.4270   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522   -1.2842   -1.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    0.1106    0.4184 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3076   -2.3512   -0.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7430   -1.7559   -1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858   -1.0524   -2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4893    0.8401    1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1590   -1.0219   -0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0510    0.1449    2.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -2.5101    1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5844   -1.1562    2.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1183   -1.8776    2.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4750    0.3660    2.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1894    0.0891    0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2963    3.5302   -0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2855    2.8794    1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1404    2.5889   -0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9001    0.8551   -2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3483    1.9075   -1.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3536   -1.8625   -0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6110   -1.9731   -0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8380    0.7715    1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3956    1.1340    0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  2 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 11  5  1  0
 16  7  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  0
  6 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 20 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2E,4E)-5-{8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl}-3-methylpenta-2,4-dienoate	Generator
Phaseate	Generator

Chemical Formula

C₁₅H₂₀O₅

Average Molecular Weight

280.3163

Monoisotopic Molecular Weight

280.13107375

IUPAC Name

(2E,4E)-5-{8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl}-3-methylpenta-2,4-dienoic acid

Traditional Name

(2E,4E)-5-{8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl}-3-methylpenta-2,4-dienoic acid

CAS Registry Number

Not Available

SMILES

C\C(\C=C\C1(O)C2(C)COC1(C)CC(=O)C2)=C/C(O)=O

InChI Identifier

InChI=1S/C15H20O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,19H,7-9H2,1-3H3,(H,17,18)/b5-4+,10-6+

InChI Key

IZGYIFFQBZWOLJ-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
Heterocyclic fatty acid
Hydroxy fatty acid
Oxepane
Methyl-branched fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Cyclic alcohol
Tertiary alcohol
Tetrahydrofuran
Ketone
Cyclic ketone
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302844)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1	ALOGPS
logP	0.94	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	4.53	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	73.87 m³·mol⁻¹	ChemAxon
Polarizability	28.97 Å³	ChemAxon
Number of Rings	2	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
AllCCS	[M+H]+	164.806	32859911
AllCCS	[M+H-H2O]+	161.43	32859911
AllCCS	[M+Na]+	168.837	32859911
AllCCS	[M+NH4]+	167.937	32859911
AllCCS	[M-H]-	169.422	32859911
AllCCS	[M+Na-2H]-	169.67	32859911
AllCCS	[M+HCOO]-	170.066	32859911
DeepCCS	[M+H]+	185.124	30932474
DeepCCS	[M-H]-	182.766	30932474
DeepCCS	[M-2H]-	215.653	30932474
DeepCCS	[M+Na]+	191.217	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.3551 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.77 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1972.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	275.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	134.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	172.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	88.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	539.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	645.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	94.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1020.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	420.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1505.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	332.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	334.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	486.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	255.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	70.7 seconds	40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Phaseic acid,3TMS,isomer #1	CC(/C=C/C1(O[Si](C)(C)C)C2(C)C=C(O[Si](C)(C)C)CC1(C)OC2)=C\C(=O)O[Si](C)(C)C	2375.2	Semi standard non polar	33892256
Phaseic acid,3TMS,isomer #1	CC(/C=C/C1(O[Si](C)(C)C)C2(C)C=C(O[Si](C)(C)C)CC1(C)OC2)=C\C(=O)O[Si](C)(C)C	2240.0	Standard non polar	33892256
Phaseic acid,3TMS,isomer #1	CC(/C=C/C1(O[Si](C)(C)C)C2(C)C=C(O[Si](C)(C)C)CC1(C)OC2)=C\C(=O)O[Si](C)(C)C	2567.3	Standard polar	33892256
Phaseic acid,3TMS,isomer #2	CC(/C=C/C1(O[Si](C)(C)C)C2(C)COC1(C)C=C(O[Si](C)(C)C)C2)=C\C(=O)O[Si](C)(C)C	2400.1	Semi standard non polar	33892256
Phaseic acid,3TMS,isomer #2	CC(/C=C/C1(O[Si](C)(C)C)C2(C)COC1(C)C=C(O[Si](C)(C)C)C2)=C\C(=O)O[Si](C)(C)C	2249.6	Standard non polar	33892256
Phaseic acid,3TMS,isomer #2	CC(/C=C/C1(O[Si](C)(C)C)C2(C)COC1(C)C=C(O[Si](C)(C)C)C2)=C\C(=O)O[Si](C)(C)C	2563.1	Standard polar	33892256
Phaseic acid,3TBDMS,isomer #1	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C2(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)OC2)=C\C(=O)O[Si](C)(C)C(C)(C)C	3054.4	Semi standard non polar	33892256
Phaseic acid,3TBDMS,isomer #1	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C2(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)OC2)=C\C(=O)O[Si](C)(C)C(C)(C)C	2860.3	Standard non polar	33892256
Phaseic acid,3TBDMS,isomer #1	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C2(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)OC2)=C\C(=O)O[Si](C)(C)C(C)(C)C	2822.4	Standard polar	33892256
Phaseic acid,3TBDMS,isomer #2	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C2(C)COC1(C)C=C(O[Si](C)(C)C(C)(C)C)C2)=C\C(=O)O[Si](C)(C)C(C)(C)C	3083.5	Semi standard non polar	33892256
Phaseic acid,3TBDMS,isomer #2	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C2(C)COC1(C)C=C(O[Si](C)(C)C(C)(C)C)C2)=C\C(=O)O[Si](C)(C)C(C)(C)C	2851.1	Standard non polar	33892256
Phaseic acid,3TBDMS,isomer #2	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C2(C)COC1(C)C=C(O[Si](C)(C)C(C)(C)C)C2)=C\C(=O)O[Si](C)(C)C(C)(C)C	2821.9	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phaseic acid 10V, Positive-QTOF	splash10-01q9-0090000000-6835c7113bf5ceb20a10	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phaseic acid 20V, Positive-QTOF	splash10-01bi-0190000000-156b07330945b2ad4b81	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phaseic acid 40V, Positive-QTOF	splash10-0uxr-7970000000-4f12dc78488206aae6ee	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phaseic acid 10V, Negative-QTOF	splash10-004r-0190000000-d21fdf7a899c368d10bf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phaseic acid 20V, Negative-QTOF	splash10-00p0-1190000000-6da619f64cddd28f9026	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phaseic acid 40V, Negative-QTOF	splash10-053j-3790000000-c3ababeb0eb3646f396a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phaseic acid 10V, Positive-QTOF	splash10-029t-0090000000-01bbc923a22af0a41ef9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phaseic acid 20V, Positive-QTOF	splash10-0v4j-1690000000-467f08066a949b8b4f3e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phaseic acid 40V, Positive-QTOF	splash10-015i-7490000000-d79c05ce7852488a12a7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phaseic acid 10V, Negative-QTOF	splash10-000i-0090000000-364143652fa826f28f8d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phaseic acid 20V, Negative-QTOF	splash10-0170-0390000000-a4a8a7b72cc53fd956e3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phaseic acid 40V, Negative-QTOF	splash10-0gdi-2590000000-102ac2d7508972472d17	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB006507

KNApSAcK ID

Not Available

Chemspider ID

4516055

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Phaseic acid (HMDB0302844)

MOL for HMDB0302844 (Phaseic acid)

3D MOL for HMDB0302844 (Phaseic acid)

3D SDF for HMDB0302844 (Phaseic acid)

3D-SDF for HMDB0302844 (Phaseic acid)

PDB for HMDB0302844 (Phaseic acid)

3D PDB for HMDB0302844 (Phaseic acid)

SMILES for HMDB0302844 (Phaseic acid)

INCHI for HMDB0302844 (Phaseic acid)

Structure for HMDB0302844 (Phaseic acid)

3D Structure for HMDB0302844 (Phaseic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra