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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:09:46 UTC

Update Date

2022-03-07 02:54:47 UTC

HMDB ID

HMDB0036095

Secondary Accession Numbers

HMDB36095

Metabolite Identification

Common Name

13-Hydroxyabscisic acid

Description

13-Hydroxyabscisic acid 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 13-Hydroxyabscisic acid.

Structure

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

HMDB0036095
     RDKit          3D
13-Hydroxyabscisic acid
 40 40  0  0  0  0  0  0  0  0999 V2000
   -0.9470   -2.7995   -0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589   -1.4785   -0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9595   -1.4448   -1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6170   -0.1524   -1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6597    0.0366   -1.7415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0940    0.9704   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548    0.6420    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0638    1.9552    0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9688   -0.0549    1.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822    0.8269    2.4872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9477   -0.2322   -0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177    0.4732   -1.7793 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868   -0.4857   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4069    0.2009   -0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7775    0.0821   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700   -0.9005    0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7587    0.8307   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1502    0.7388   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879   -0.0487    0.7013 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0552    1.5908   -0.7599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6254   -3.5963   -1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0969   -2.7146   -1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5751   -3.0553    0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4831   -2.3677   -1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8188    1.2399    0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0237    1.8508   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3733    2.6831   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627    2.3091    1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133    1.8315    0.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4975   -1.0138    1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9947   -0.2281    2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6291    0.5515    2.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7372    1.4228   -1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5322   -1.2368    0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    0.9722   -1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338   -1.4910    1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250   -0.4087    1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970   -1.6221    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4471    1.5521   -1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1278    2.5713   -0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  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
  6 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
 10 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 20 40  1  0
M  END


  Mrv0541 02241211122D          

 20 20  0  0  0  0            999 V2000
   -2.4987   -0.3021    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   -0.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844    0.1094    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    0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713    0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857   -0.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.1094    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    0.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.9351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2143   -0.3021    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  2  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>
HMDB0036095

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

> <INCHI_KEY>
AVFORCKFTWHFAR-UMCKCUICSA-N

> <FORMULA>
C15H20O5

> <MOLECULAR_WEIGHT>
280.3163

> <EXACT_MASS>
280.13107375

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
29.273920387582834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
0.812504336666667

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.314111270873084

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.602616871177668

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8017606160372965

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
76.75110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.92e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036095
     RDKit          3D
13-Hydroxyabscisic acid
 40 40  0  0  0  0  0  0  0  0999 V2000
   -0.9470   -2.7995   -0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589   -1.4785   -0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9595   -1.4448   -1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6170   -0.1524   -1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6597    0.0366   -1.7415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0940    0.9704   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548    0.6420    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0638    1.9552    0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9688   -0.0549    1.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822    0.8269    2.4872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9477   -0.2322   -0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177    0.4732   -1.7793 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868   -0.4857   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4069    0.2009   -0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7775    0.0821   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700   -0.9005    0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7587    0.8307   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1502    0.7388   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879   -0.0487    0.7013 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0552    1.5908   -0.7599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6254   -3.5963   -1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0969   -2.7146   -1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5751   -3.0553    0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4831   -2.3677   -1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8188    1.2399    0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0237    1.8508   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3733    2.6831   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627    2.3091    1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133    1.8315    0.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4975   -1.0138    1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9947   -0.2281    2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6291    0.5515    2.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7372    1.4228   -1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5322   -1.2368    0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    0.9722   -1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338   -1.4910    1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250   -0.4087    1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970   -1.6221    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4471    1.5521   -1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1278    2.5713   -0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  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
  6 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
 10 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 16 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      -4.664  -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    HMDB0036095
HETATM    1  C1  UNL     1      -0.947  -2.799  -0.905  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.659  -1.479  -0.872  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.959  -1.445  -1.118  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.617  -0.152  -1.077  1.00  0.00           C  
HETATM    5  O1  UNL     1      -4.660   0.037  -1.741  1.00  0.00           O  
HETATM    6  C5  UNL     1      -3.094   0.970  -0.266  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.755   0.642   0.352  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.064   1.955   0.643  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.969  -0.055   1.680  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.682   0.827   2.487  1.00  0.00           O  
HETATM   11  C9  UNL     1      -0.948  -0.232  -0.577  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.818   0.473  -1.779  1.00  0.00           O  
HETATM   13  C10 UNL     1       0.387  -0.486  -0.038  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.407   0.201  -0.467  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.778   0.082  -0.049  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.170  -0.900   0.978  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.759   0.831  -0.545  1.00  0.00           C  
HETATM   18  C15 UNL     1       5.150   0.739  -0.148  1.00  0.00           C  
HETATM   19  O4  UNL     1       5.588  -0.049   0.701  1.00  0.00           O  
HETATM   20  O5  UNL     1       6.055   1.591  -0.760  1.00  0.00           O  
HETATM   21  H1  UNL     1      -1.625  -3.596  -1.210  1.00  0.00           H  
HETATM   22  H2  UNL     1      -0.097  -2.715  -1.598  1.00  0.00           H  
HETATM   23  H3  UNL     1      -0.575  -3.055   0.114  1.00  0.00           H  
HETATM   24  H4  UNL     1      -3.483  -2.368  -1.339  1.00  0.00           H  
HETATM   25  H5  UNL     1      -3.819   1.240   0.531  1.00  0.00           H  
HETATM   26  H6  UNL     1      -3.024   1.851  -0.938  1.00  0.00           H  
HETATM   27  H7  UNL     1      -1.373   2.683  -0.134  1.00  0.00           H  
HETATM   28  H8  UNL     1      -1.463   2.309   1.636  1.00  0.00           H  
HETATM   29  H9  UNL     1       0.013   1.831   0.740  1.00  0.00           H  
HETATM   30  H10 UNL     1      -2.498  -1.014   1.530  1.00  0.00           H  
HETATM   31  H11 UNL     1      -0.995  -0.228   2.162  1.00  0.00           H  
HETATM   32  H12 UNL     1      -3.629   0.551   2.496  1.00  0.00           H  
HETATM   33  H13 UNL     1      -0.737   1.423  -1.603  1.00  0.00           H  
HETATM   34  H14 UNL     1       0.532  -1.237   0.711  1.00  0.00           H  
HETATM   35  H15 UNL     1       1.219   0.972  -1.246  1.00  0.00           H  
HETATM   36  H16 UNL     1       2.334  -1.491   1.368  1.00  0.00           H  
HETATM   37  H17 UNL     1       3.625  -0.409   1.876  1.00  0.00           H  
HETATM   38  H18 UNL     1       3.897  -1.622   0.503  1.00  0.00           H  
HETATM   39  H19 UNL     1       3.447   1.552  -1.304  1.00  0.00           H  
HETATM   40  H20 UNL     1       6.128   2.571  -0.569  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    3   11
CONECT    3    4   24
CONECT    4    5    5    6
CONECT    6    7   25   26
CONECT    7    8    9   11
CONECT    8   27   28   29
CONECT    9   10   30   31
CONECT   10   32
CONECT   11   12   13
CONECT   12   33
CONECT   13   14   14   34
CONECT   14   15   35
CONECT   15   16   17   17
CONECT   16   36   37   38
CONECT   17   18   39
CONECT   18   19   19   20
CONECT   20   40
END

HMDB0036095
     RDKit          3D
13-Hydroxyabscisic acid
 40 40  0  0  0  0  0  0  0  0999 V2000
   -0.9470   -2.7995   -0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589   -1.4785   -0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9595   -1.4448   -1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6170   -0.1524   -1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6597    0.0366   -1.7415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0940    0.9704   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548    0.6420    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0638    1.9552    0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9688   -0.0549    1.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822    0.8269    2.4872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9477   -0.2322   -0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177    0.4732   -1.7793 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868   -0.4857   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4069    0.2009   -0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7775    0.0821   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700   -0.9005    0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7587    0.8307   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1502    0.7388   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879   -0.0487    0.7013 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0552    1.5908   -0.7599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6254   -3.5963   -1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0969   -2.7146   -1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5751   -3.0553    0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4831   -2.3677   -1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8188    1.2399    0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0237    1.8508   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3733    2.6831   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627    2.3091    1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133    1.8315    0.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4975   -1.0138    1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9947   -0.2281    2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6291    0.5515    2.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7372    1.4228   -1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5322   -1.2368    0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    0.9722   -1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338   -1.4910    1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250   -0.4087    1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970   -1.6221    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4471    1.5521   -1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1278    2.5713   -0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  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
  6 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
 10 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 16 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
13-Hydroxyabscisate	Generator
5-[1-Hydroxy-6-(hydroxymethyl)-2,6-dimethyl-4-oxo-2-cyclohexen-1-yl]-3-methyl-2,4-pentadienoic acid	HMDB
(2E,4E)-5-[1-Hydroxy-6-(hydroxymethyl)-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate	Generator

Chemical Formula

C₁₅H₂₀O₅

Average Molecular Weight

280.3163

Monoisotopic Molecular Weight

280.13107375

IUPAC Name

(2E,4E)-5-[1-hydroxy-6-(hydroxymethyl)-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid

Traditional Name

(2E,4E)-5-[1-hydroxy-6-(hydroxymethyl)-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid

CAS Registry Number

25841-53-6

SMILES

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

InChI Identifier

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

InChI Key

AVFORCKFTWHFAR-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
Cyclohexenone
Hydroxy fatty acid
Methyl-branched fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Tertiary alcohol
Cyclic ketone
Ketone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Carbonyl group
Organic oxide
Primary alcohol
Organooxygen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036095)

Source

Endogenous

Endogenous (HMDB: HMDB0036095)

Plant

Fabaceae (HMDB: HMDB0036095)

Animal

Animal (HMDB: HMDB0036095)

Exogenous

Food

Food (HMDB: HMDB0036095)

Pulse

Pea

Cowpea (FooDB: FOOD00202)

Pulses (FooDB: FOOD00867)

Exogenous (HMDB: HMDB0036095)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036095)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036095)

Lipid metabolism pathway (HMDB: HMDB0036095)

Cellular process

Cell signaling (HMDB: HMDB0036095)

Biochemical process

Lipid transport (HMDB: HMDB0036095)

Role

Biological role

Energy source (HMDB: HMDB0036095)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036095)

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	0.29 g/L	ALOGPS
logP	0.72	ALOGPS
logP	0.81	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	4.6	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	76.75 m³·mol⁻¹	ChemAxon
Polarizability	29.27 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
DeepCCS	[M+H]+	183.743	30932474
DeepCCS	[M-H]-	181.385	30932474
DeepCCS	[M-2H]-	214.271	30932474
DeepCCS	[M+Na]+	189.836	30932474
AllCCS	[M+H]+	165.6	32859911
AllCCS	[M+H-H2O]+	162.2	32859911
AllCCS	[M+NH4]+	168.8	32859911
AllCCS	[M+Na]+	169.7	32859911
AllCCS	[M-H]-	167.9	32859911
AllCCS	[M+Na-2H]-	168.3	32859911
AllCCS	[M+HCOO]-	168.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.35 minutes	32390414
Predicted by Siyang on May 30, 2022	10.1607 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.71 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1645.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	202.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	104.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	156.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	50.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	304.3 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	323.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	72.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	694.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	267.9 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	1012.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	216.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	247.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	353.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	187.0 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	54.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
13-Hydroxyabscisic acid	C\C(\C=C\C1(O)C(C)=CC(=O)CC1(C)CO)=C/C(O)=O	4207.9	Standard polar	33892256
13-Hydroxyabscisic acid	C\C(\C=C\C1(O)C(C)=CC(=O)CC1(C)CO)=C/C(O)=O	2177.6	Standard non polar	33892256
13-Hydroxyabscisic acid	C\C(\C=C\C1(O)C(C)=CC(=O)CC1(C)CO)=C/C(O)=O	2509.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
13-Hydroxyabscisic acid,1TMS,isomer #1	CC1=CC(=O)CC(C)(CO)C1(/C=C/C(C)=C/C(=O)O)O[Si](C)(C)C	2554.6	Semi standard non polar	33892256
13-Hydroxyabscisic acid,1TMS,isomer #2	CC1=CC(=O)CC(C)(CO[Si](C)(C)C)C1(O)/C=C/C(C)=C/C(=O)O	2519.5	Semi standard non polar	33892256
13-Hydroxyabscisic acid,1TMS,isomer #3	CC1=CC(=O)CC(C)(CO)C1(O)/C=C/C(C)=C/C(=O)O[Si](C)(C)C	2547.5	Semi standard non polar	33892256
13-Hydroxyabscisic acid,1TMS,isomer #4	CC1=CC(O[Si](C)(C)C)=CC(C)(CO)C1(O)/C=C/C(C)=C/C(=O)O	2544.6	Semi standard non polar	33892256
13-Hydroxyabscisic acid,2TMS,isomer #1	CC1=CC(=O)CC(C)(CO[Si](C)(C)C)C1(/C=C/C(C)=C/C(=O)O)O[Si](C)(C)C	2527.8	Semi standard non polar	33892256
13-Hydroxyabscisic acid,2TMS,isomer #2	CC1=CC(=O)CC(C)(CO)C1(/C=C/C(C)=C/C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2554.2	Semi standard non polar	33892256
13-Hydroxyabscisic acid,2TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=CC(C)(CO)C1(/C=C/C(C)=C/C(=O)O)O[Si](C)(C)C	2536.3	Semi standard non polar	33892256
13-Hydroxyabscisic acid,2TMS,isomer #4	CC1=CC(=O)CC(C)(CO[Si](C)(C)C)C1(O)/C=C/C(C)=C/C(=O)O[Si](C)(C)C	2506.7	Semi standard non polar	33892256
13-Hydroxyabscisic acid,2TMS,isomer #5	CC1=CC(O[Si](C)(C)C)=CC(C)(CO[Si](C)(C)C)C1(O)/C=C/C(C)=C/C(=O)O	2454.8	Semi standard non polar	33892256
13-Hydroxyabscisic acid,2TMS,isomer #6	CC1=CC(O[Si](C)(C)C)=CC(C)(CO)C1(O)/C=C/C(C)=C/C(=O)O[Si](C)(C)C	2531.2	Semi standard non polar	33892256
13-Hydroxyabscisic acid,3TMS,isomer #1	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	2515.9	Semi standard non polar	33892256
13-Hydroxyabscisic acid,3TMS,isomer #2	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	2450.4	Semi standard non polar	33892256
13-Hydroxyabscisic acid,3TMS,isomer #3	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	2522.5	Semi standard non polar	33892256
13-Hydroxyabscisic 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	2436.1	Semi standard non polar	33892256
13-Hydroxyabscisic 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	2426.4	Semi standard non polar	33892256
13-Hydroxyabscisic 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	2473.7	Standard non polar	33892256
13-Hydroxyabscisic 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	2799.8	Semi standard non polar	33892256
13-Hydroxyabscisic acid,1TBDMS,isomer #2	CC1=CC(=O)CC(C)(CO[Si](C)(C)C(C)(C)C)C1(O)/C=C/C(C)=C/C(=O)O	2773.8	Semi standard non polar	33892256
13-Hydroxyabscisic acid,1TBDMS,isomer #3	CC1=CC(=O)CC(C)(CO)C1(O)/C=C/C(C)=C/C(=O)O[Si](C)(C)C(C)(C)C	2797.8	Semi standard non polar	33892256
13-Hydroxyabscisic acid,1TBDMS,isomer #4	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(CO)C1(O)/C=C/C(C)=C/C(=O)O	2785.1	Semi standard non polar	33892256
13-Hydroxyabscisic acid,2TBDMS,isomer #1	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	3019.6	Semi standard non polar	33892256
13-Hydroxyabscisic acid,2TBDMS,isomer #2	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	3021.2	Semi standard non polar	33892256
13-Hydroxyabscisic acid,2TBDMS,isomer #3	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	3010.0	Semi standard non polar	33892256
13-Hydroxyabscisic acid,2TBDMS,isomer #4	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	3027.4	Semi standard non polar	33892256
13-Hydroxyabscisic acid,2TBDMS,isomer #5	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	2959.1	Semi standard non polar	33892256
13-Hydroxyabscisic acid,2TBDMS,isomer #6	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	3004.6	Semi standard non polar	33892256
13-Hydroxyabscisic acid,3TBDMS,isomer #1	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	3238.7	Semi standard non polar	33892256
13-Hydroxyabscisic acid,3TBDMS,isomer #2	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	3186.9	Semi standard non polar	33892256
13-Hydroxyabscisic acid,3TBDMS,isomer #3	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	3207.8	Semi standard non polar	33892256
13-Hydroxyabscisic 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	3154.6	Semi standard non polar	33892256
13-Hydroxyabscisic 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	3375.2	Semi standard non polar	33892256
13-Hydroxyabscisic 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	3225.1	Standard non polar	33892256

Spectra

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

FDB014935

KNApSAcK ID

C00011541

Chemspider ID

35014094

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751914

PDB ID

Not Available

ChEBI ID

143236

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 13-Hydroxyabscisic acid (HMDB0036095)

MOL for HMDB0036095 (13-Hydroxyabscisic acid)

3D MOL for HMDB0036095 (13-Hydroxyabscisic acid)

3D SDF for HMDB0036095 (13-Hydroxyabscisic acid)

3D-SDF for HMDB0036095 (13-Hydroxyabscisic acid)

PDB for HMDB0036095 (13-Hydroxyabscisic acid)

3D PDB for HMDB0036095 (13-Hydroxyabscisic acid)

SMILES for HMDB0036095 (13-Hydroxyabscisic acid)

INCHI for HMDB0036095 (13-Hydroxyabscisic acid)

Structure for HMDB0036095 (13-Hydroxyabscisic acid)

3D Structure for HMDB0036095 (13-Hydroxyabscisic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized