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Showing metabocard for 8'-hydroxyabscisate (HMDB0304246)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 08:20:05 UTC
Update Date2021-09-24 08:20:05 UTC
HMDB IDHMDB0304246
Secondary Accession NumbersNone
Metabolite Identification
Common Name8'-hydroxyabscisate
Description8'-hydroxyabscisate 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. 8'-hydroxyabscisate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 8'-hydroxyabscisate can be found in a number of food items such as highbush blueberry, broccoli, babassu palm, and yellow bell pepper, which makes 8'-hydroxyabscisate a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304246 (8'-hydroxyabscisate)

  Mrv1533005141512332D          

 20 20  0  0  0  0            999 V2000
   -0.8764    3.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661    1.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534    0.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6906    0.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182    4.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121    4.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246    4.5407    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0299    5.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 16  1  0  0  0  0
  2 17  2  0  0  0  0
 17 18  1  4  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  CHG  1  19  -1
M  END
Download

3D MOL for HMDB0304246 (8'-hydroxyabscisate)

HMDB0304246
     RDKit          3D
8'-hydroxyabscisate
 39 39  0  0  0  0  0  0  0  0999 V2000
    3.2869    0.8976   -0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8095    0.1741    0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3953   -0.0071    0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4463    0.4682    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0064    0.2695    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0225    0.1675    1.8042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7919    1.4629    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2515    2.8181    0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9331    1.3769   -0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4438    0.0828   -0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2128   -0.0207   -1.9774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0216   -1.0915   -0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5098   -1.0254   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901   -2.2209    0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0289   -1.1820   -1.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4953   -2.3879   -2.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6717   -0.3528    1.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0971   -0.2189    1.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8937   -0.7406    1.9501 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6945    0.4289    0.0537 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.9069    0.2573   -1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9327    1.7920   -0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4859    1.3367   -1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728   -0.5559    1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5996    1.0273   -0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4128    0.8626    2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1906    2.9104    0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4750    2.8729    1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8022    3.6245   -0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4696    2.3076   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4829   -1.0493    0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2906   -2.0564   -0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722   -3.1148    0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0900   -2.1041    1.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0857   -2.3623    0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0791   -1.1224   -1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -0.3133   -2.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8299   -2.3211   -3.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2950   -0.8901    2.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  2 17  2  3
 17 18  1  0
 18 19  2  0
 18 20  1  0
 13  5  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
 12 31  1  0
 12 32  1  0
 14 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
M  CHG  1  20  -1
M  END
Download

3D SDF for HMDB0304246 (8'-hydroxyabscisate)

  Mrv1533005141512332D          

 20 20  0  0  0  0            999 V2000
   -0.8764    3.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661    1.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534    0.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6906    0.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182    4.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121    4.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246    4.5407    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0299    5.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 16  1  0  0  0  0
  2 17  2  0  0  0  0
 17 18  1  4  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  CHG  1  19  -1
M  END
> <DATABASE_ID>
HMDB0304246

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C=CC1(O)C(C)=CC(=O)CC1(C)CO)=CC([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)/p-1

> <INCHI_KEY>
AVFORCKFTWHFAR-UHFFFAOYSA-M

> <FORMULA>
C15H19O5

> <MOLECULAR_WEIGHT>
279.313

> <EXACT_MASS>
279.123797292

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
28.68277418824623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.812504336666667

> <ALOGPS_LOGS>
-2.71

> <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>
97.66

> <JCHEM_REFRACTIVITY>
87.58819999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.74e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304246 (8'-hydroxyabscisate)

HMDB0304246
     RDKit          3D
8'-hydroxyabscisate
 39 39  0  0  0  0  0  0  0  0999 V2000
    3.2869    0.8976   -0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8095    0.1741    0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3953   -0.0071    0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4463    0.4682    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0064    0.2695    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0225    0.1675    1.8042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7919    1.4629    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2515    2.8181    0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9331    1.3769   -0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4438    0.0828   -0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2128   -0.0207   -1.9774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0216   -1.0915   -0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5098   -1.0254   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901   -2.2209    0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0289   -1.1820   -1.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4953   -2.3879   -2.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6717   -0.3528    1.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0971   -0.2189    1.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8937   -0.7406    1.9501 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6945    0.4289    0.0537 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.9069    0.2573   -1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9327    1.7920   -0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4859    1.3367   -1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728   -0.5559    1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5996    1.0273   -0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4128    0.8626    2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1906    2.9104    0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4750    2.8729    1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8022    3.6245   -0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4696    2.3076   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4829   -1.0493    0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2906   -2.0564   -0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722   -3.1148    0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0900   -2.1041    1.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0857   -2.3623    0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0791   -1.1224   -1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -0.3133   -2.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8299   -2.3211   -3.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2950   -0.8901    2.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  2 17  2  3
 17 18  1  0
 18 19  2  0
 18 20  1  0
 13  5  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
 12 31  1  0
 12 32  1  0
 14 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
M  CHG  1  20  -1
M  END
Download

PDB for HMDB0304246 (8'-hydroxyabscisate)

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0      -1.636   5.849   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.119   6.117   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.870   4.937   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.483   2.846   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.206   1.594   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.022   0.288   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.324   3.490   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.407   7.564   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.583   8.743   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.099   8.476   0.000  0.00  0.00           O-1
HETATM   20  O   UNK     0      -0.056  10.191   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10   16                                             
CONECT    6    5    7   13   14                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10                                                            
CONECT   12    8                                                            
CONECT   13    6                                                            
CONECT   14    6   15                                                       
CONECT   15   14                                                            
CONECT   16    5                                                            
CONECT   17    2   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END
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3D PDB for HMDB0304246 (8'-hydroxyabscisate)

COMPND    HMDB0304246
HETATM    1  C1  UNL     1       3.287   0.898  -0.677  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.810   0.174   0.503  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.395  -0.007   0.813  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.446   0.468   0.053  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.006   0.269   0.392  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.023   0.168   1.804  1.00  0.00           O  
HETATM    7  C6  UNL     1      -1.792   1.463   0.060  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.252   2.818   0.482  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.933   1.377  -0.585  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.444   0.083  -0.985  1.00  0.00           C  
HETATM   11  O2  UNL     1      -4.213  -0.021  -1.977  1.00  0.00           O  
HETATM   12  C10 UNL     1      -3.022  -1.092  -0.182  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.510  -1.025  -0.136  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.990  -2.221   0.634  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.029  -1.182  -1.576  1.00  0.00           C  
HETATM   16  O3  UNL     1      -1.495  -2.388  -2.074  1.00  0.00           O  
HETATM   17  C14 UNL     1       3.672  -0.353   1.347  1.00  0.00           C  
HETATM   18  C15 UNL     1       5.097  -0.219   1.113  1.00  0.00           C  
HETATM   19  O4  UNL     1       5.894  -0.741   1.950  1.00  0.00           O  
HETATM   20  O5  UNL     1       5.694   0.429   0.054  1.00  0.00           O1-
HETATM   21  H1  UNL     1       3.907   0.257  -1.357  1.00  0.00           H  
HETATM   22  H2  UNL     1       3.933   1.792  -0.432  1.00  0.00           H  
HETATM   23  H3  UNL     1       2.486   1.337  -1.315  1.00  0.00           H  
HETATM   24  H4  UNL     1       1.073  -0.556   1.707  1.00  0.00           H  
HETATM   25  H5  UNL     1       0.600   1.027  -0.857  1.00  0.00           H  
HETATM   26  H6  UNL     1      -0.413   0.863   2.124  1.00  0.00           H  
HETATM   27  H7  UNL     1      -0.191   2.910   0.246  1.00  0.00           H  
HETATM   28  H8  UNL     1      -1.475   2.873   1.569  1.00  0.00           H  
HETATM   29  H9  UNL     1      -1.802   3.624  -0.008  1.00  0.00           H  
HETATM   30  H10 UNL     1      -3.470   2.308  -0.802  1.00  0.00           H  
HETATM   31  H11 UNL     1      -3.483  -1.049   0.823  1.00  0.00           H  
HETATM   32  H12 UNL     1      -3.291  -2.056  -0.651  1.00  0.00           H  
HETATM   33  H13 UNL     1      -1.572  -3.115   0.303  1.00  0.00           H  
HETATM   34  H14 UNL     1      -1.090  -2.104   1.721  1.00  0.00           H  
HETATM   35  H15 UNL     1       0.086  -2.362   0.389  1.00  0.00           H  
HETATM   36  H16 UNL     1       0.079  -1.122  -1.542  1.00  0.00           H  
HETATM   37  H17 UNL     1      -1.429  -0.313  -2.152  1.00  0.00           H  
HETATM   38  H18 UNL     1      -1.830  -2.321  -3.005  1.00  0.00           H  
HETATM   39  H19 UNL     1       3.295  -0.890   2.224  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   13
CONECT    6   26
CONECT    7    8    9    9
CONECT    8   27   28   29
CONECT    9   10   30
CONECT   10   11   11   12
CONECT   12   13   31   32
CONECT   13   14   15
CONECT   14   33   34   35
CONECT   15   16   36   37
CONECT   16   38
CONECT   17   18   39
CONECT   18   19   19   20
END
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SMILES for HMDB0304246 (8'-hydroxyabscisate)

CC(C=CC1(O)C(C)=CC(=O)CC1(C)CO)=CC([O-])=O
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INCHI for HMDB0304246 (8'-hydroxyabscisate)

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)/p-1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
5-[1-Hydroxy-6-(hydroxymethyl)-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acidGenerator
8'-Hydroxyabscisic acidGenerator
Chemical FormulaC15H19O5
Average Molecular Weight279.313
Monoisotopic Molecular Weight279.123797292
IUPAC Name5-[1-hydroxy-6-(hydroxymethyl)-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
Traditional Name5-[1-hydroxy-6-(hydroxymethyl)-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
CAS Registry NumberNot Available
SMILES
CC(C=CC1(O)C(C)=CC(=O)CC1(C)CO)=CC([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)/p-1
InChI KeyAVFORCKFTWHFAR-UHFFFAOYSA-M
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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentAbscisic 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
  • Ketone
  • Cyclic ketone
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Primary alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Alcohol
  • Organic anion
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8'-hydroxyabscisate 10V, Negative-QTOFsplash10-03di-0090000000-cbd53d8539d83d613d932019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8'-hydroxyabscisate 20V, Negative-QTOFsplash10-0900-0090000000-a7ef7d3d2c30261217482019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8'-hydroxyabscisate 40V, Negative-QTOFsplash10-0kar-1290000000-32d622984fe5b812d0072019-02-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB030631
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available