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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 09:12:15 UTC

Update Date

2021-09-24 09:12:15 UTC

HMDB ID

HMDB0304361

Secondary Accession Numbers

None

Metabolite Identification

Common Name

gibberellin A34-catabolite

Description

Gibberellin a34-catabolite is a member of the class of compounds known as c19-gibberellin 6-carboxylic acids. C19-gibberellin 6-carboxylic acids are c19-gibberellins with a carboxyl group at the 6-position. Gibberellin a34-catabolite is slightly soluble (in water) and a weakly acidic compound (based on its pKa). Gibberellin a34-catabolite can be found in a number of food items such as daikon radish, poppy, redcurrant, and black mulberry, which makes gibberellin a34-catabolite a potential biomarker for the consumption of these food products.

Structure

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


  Mrv1533004251516472D          

 25 28  0  0  0  0            999 V2000
    3.3178   -1.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7472   -0.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072   -0.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308   -0.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6483   -0.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0556    0.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5719    0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990    1.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7629    1.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1390    0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9532    0.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391    0.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3791    0.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0650    0.7464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331   -0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -0.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034   -0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5758   -0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740   -0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463   -1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2576   -1.9715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6504   -2.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594   -1.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393   -1.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5918   -2.4141    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
  3  4  1  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  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 11  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 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  5 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END

HMDB0304361
     RDKit          3D
gibberellin A34-catabolite
 47 50  0  0  0  0  0  0  0  0999 V2000
    4.7659   -1.2082    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5608   -0.6943    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3733   -1.1110   -0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322   -0.3765    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6526   -0.0782    1.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121    0.3530    1.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0717    1.6802    0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571    2.0543   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200    0.9255   -0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679    1.1575   -0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351    2.0765   -1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6639    1.9923   -0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3390    3.0561   -0.7271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2343    0.6283   -0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6035    0.6676   -0.4938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4669   -0.1766    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8205   -1.6346   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0327    0.0701    1.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2552    0.5562    2.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3141   -0.2039    1.9674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0278    0.0883    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1059   -1.0931   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1856   -1.6816   -1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8611   -1.1502   -2.2364 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4707   -2.8468   -1.6654 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9214   -1.9700   -0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6101   -0.8776    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2802   -2.2200   -0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5932   -0.7831   -1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278   -1.0276    2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152    0.7303    1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801    0.3683    2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508    2.4613    1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8443    1.6579   -0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9556    2.8123   -0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1015    2.6122    0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3128    0.8404   -1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8134    2.8869   -1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1557    0.1599   -1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1208    0.0323   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6739   -1.9146    0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2520   -1.7511   -1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0215   -2.3359    0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1130    0.3879    1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7173    0.4034    1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1892   -1.7868    0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608   -3.7374   -1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  6  2  1  0
 21 10  1  0
  9  4  1  0
 22  4  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
 11 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 25 47  1  0
M  END


  Mrv1533004251516472D          

 25 28  0  0  0  0            999 V2000
    3.3178   -1.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7472   -0.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072   -0.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308   -0.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6483   -0.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0556    0.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5719    0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990    1.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7629    1.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1390    0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9532    0.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391    0.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3791    0.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0650    0.7464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331   -0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -0.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034   -0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5758   -0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740   -0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463   -1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2576   -1.9715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6504   -2.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594   -1.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393   -1.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5918   -2.4141    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
  3  4  1  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  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 11  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 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  5 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304361

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C2C(C(O)=O)C34CC(CCC3C2=CC(=O)C1O)C(=C)C4)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O6/c1-8-6-19-7-9(8)3-4-11(19)10-5-12(20)15(21)18(2,17(24)25)13(10)14(19)16(22)23/h5,9,11,13-15,21H,1,3-4,6-7H2,2H3,(H,22,23)(H,24,25)

> <INCHI_KEY>
ZHUFJGRQVHLFRM-UHFFFAOYSA-N

> <FORMULA>
C19H22O6

> <MOLECULAR_WEIGHT>
346.379

> <EXACT_MASS>
346.141638428

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
34.91062084915927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-4-methyl-13-methylidene-6-oxotetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadec-7-ene-2,4-dicarboxylic acid

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
1.345748971666668

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.506627287236085

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.831511945901727

> <JCHEM_PKA_STRONGEST_BASIC>
-3.803141273741981

> <JCHEM_POLAR_SURFACE_AREA>
111.89999999999999

> <JCHEM_REFRACTIVITY>
87.33369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-4-methyl-13-methylidene-6-oxotetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadec-7-ene-2,4-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304361
     RDKit          3D
gibberellin A34-catabolite
 47 50  0  0  0  0  0  0  0  0999 V2000
    4.7659   -1.2082    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5608   -0.6943    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3733   -1.1110   -0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322   -0.3765    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6526   -0.0782    1.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121    0.3530    1.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0717    1.6802    0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571    2.0543   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200    0.9255   -0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679    1.1575   -0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351    2.0765   -1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6639    1.9923   -0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3390    3.0561   -0.7271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2343    0.6283   -0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6035    0.6676   -0.4938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4669   -0.1766    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8205   -1.6346   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0327    0.0701    1.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2552    0.5562    2.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3141   -0.2039    1.9674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0278    0.0883    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1059   -1.0931   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1856   -1.6816   -1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8611   -1.1502   -2.2364 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4707   -2.8468   -1.6654 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9214   -1.9700   -0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6101   -0.8776    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2802   -2.2200   -0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5932   -0.7831   -1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278   -1.0276    2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152    0.7303    1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801    0.3683    2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508    2.4613    1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8443    1.6579   -0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9556    2.8123   -0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1015    2.6122    0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3128    0.8404   -1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8134    2.8869   -1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1557    0.1599   -1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1208    0.0323   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6739   -1.9146    0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2520   -1.7511   -1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0215   -2.3359    0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1130    0.3879    1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7173    0.4034    1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1892   -1.7868    0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608   -3.7374   -1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  6  2  1  0
 21 10  1  0
  9  4  1  0
 22  4  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
 11 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 25 47  1  0
M  END

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       6.193  -2.967   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.128  -1.855   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.747  -1.174   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.297  -1.727   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.210  -0.572   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.104   0.245   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.068   0.923   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.185   2.287   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.424   2.256   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.126   0.791   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.646   0.363   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.926   1.219   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.308   0.538   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.588   1.393   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.408  -0.999   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.790  -1.680   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.500  -0.644   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.942  -1.185   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.138  -1.543   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.953  -3.228   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.481  -3.680   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.081  -4.277   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.218  -3.097   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.687  -2.929   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.838  -4.506   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   15   23                                             
CONECT    3    2    4   11                                                  
CONECT    4    3    5   20                                                  
CONECT    5    4    6   10   19                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   17                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10    3   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    2   16                                                  
CONECT   16   15                                                            
CONECT   17    7   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17    5                                                       
CONECT   20    4   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    2   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0304361
HETATM    1  C1  UNL     1       4.766  -1.208   0.178  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.561  -0.694   0.320  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.373  -1.111  -0.512  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.232  -0.377   0.108  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.653  -0.078   1.507  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.112   0.353   1.274  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.072   1.680   0.569  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.757   2.054  -0.006  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.020   0.926  -0.643  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.468   1.157  -0.596  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.235   2.077  -1.124  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.664   1.992  -0.867  1.00  0.00           C  
HETATM   13  O1  UNL     1      -3.339   3.056  -0.727  1.00  0.00           O  
HETATM   14  C13 UNL     1      -3.234   0.628  -0.788  1.00  0.00           C  
HETATM   15  O2  UNL     1      -4.604   0.668  -0.494  1.00  0.00           O  
HETATM   16  C14 UNL     1      -2.467  -0.177   0.217  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.821  -1.635  -0.067  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.033   0.070   1.605  1.00  0.00           C  
HETATM   19  O3  UNL     1      -2.255   0.556   2.452  1.00  0.00           O  
HETATM   20  O4  UNL     1      -4.314  -0.204   1.967  1.00  0.00           O  
HETATM   21  C17 UNL     1      -1.028   0.088   0.239  1.00  0.00           C  
HETATM   22  C18 UNL     1      -0.106  -1.093  -0.008  1.00  0.00           C  
HETATM   23  C19 UNL     1      -0.186  -1.682  -1.329  1.00  0.00           C  
HETATM   24  O5  UNL     1      -0.861  -1.150  -2.236  1.00  0.00           O  
HETATM   25  O6  UNL     1       0.471  -2.847  -1.665  1.00  0.00           O  
HETATM   26  H1  UNL     1       4.921  -1.970  -0.572  1.00  0.00           H  
HETATM   27  H2  UNL     1       5.610  -0.878   0.805  1.00  0.00           H  
HETATM   28  H3  UNL     1       2.280  -2.220  -0.497  1.00  0.00           H  
HETATM   29  H4  UNL     1       2.593  -0.783  -1.547  1.00  0.00           H  
HETATM   30  H5  UNL     1       1.628  -1.028   2.100  1.00  0.00           H  
HETATM   31  H6  UNL     1       1.115   0.730   1.998  1.00  0.00           H  
HETATM   32  H7  UNL     1       3.680   0.368   2.207  1.00  0.00           H  
HETATM   33  H8  UNL     1       3.351   2.461   1.331  1.00  0.00           H  
HETATM   34  H9  UNL     1       3.844   1.658  -0.231  1.00  0.00           H  
HETATM   35  H10 UNL     1       1.956   2.812  -0.821  1.00  0.00           H  
HETATM   36  H11 UNL     1       1.102   2.612   0.709  1.00  0.00           H  
HETATM   37  H12 UNL     1       1.313   0.840  -1.696  1.00  0.00           H  
HETATM   38  H13 UNL     1      -0.813   2.887  -1.739  1.00  0.00           H  
HETATM   39  H14 UNL     1      -3.156   0.160  -1.767  1.00  0.00           H  
HETATM   40  H15 UNL     1      -5.121   0.032  -1.045  1.00  0.00           H  
HETATM   41  H16 UNL     1      -3.674  -1.915   0.589  1.00  0.00           H  
HETATM   42  H17 UNL     1      -3.252  -1.751  -1.106  1.00  0.00           H  
HETATM   43  H18 UNL     1      -2.021  -2.336   0.158  1.00  0.00           H  
HETATM   44  H19 UNL     1      -5.113   0.388   1.879  1.00  0.00           H  
HETATM   45  H20 UNL     1      -0.717   0.403   1.307  1.00  0.00           H  
HETATM   46  H21 UNL     1      -0.189  -1.787   0.844  1.00  0.00           H  
HETATM   47  H22 UNL     1       0.261  -3.737  -1.230  1.00  0.00           H  
CONECT    1    2    2   26   27
CONECT    2    3    6
CONECT    3    4   28   29
CONECT    4    5    9   22
CONECT    5    6   30   31
CONECT    6    7   32
CONECT    7    8   33   34
CONECT    8    9   35   36
CONECT    9   10   37
CONECT   10   11   11   21
CONECT   11   12   38
CONECT   12   13   13   14
CONECT   14   15   16   39
CONECT   15   40
CONECT   16   17   18   21
CONECT   17   41   42   43
CONECT   18   19   19   20
CONECT   20   44
CONECT   21   22   45
CONECT   22   23   46
CONECT   23   24   24   25
CONECT   25   47
END

HMDB0304361
     RDKit          3D
gibberellin A34-catabolite
 47 50  0  0  0  0  0  0  0  0999 V2000
    4.7659   -1.2082    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5608   -0.6943    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3733   -1.1110   -0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322   -0.3765    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6526   -0.0782    1.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121    0.3530    1.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0717    1.6802    0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571    2.0543   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200    0.9255   -0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679    1.1575   -0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351    2.0765   -1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6639    1.9923   -0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3390    3.0561   -0.7271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2343    0.6283   -0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6035    0.6676   -0.4938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4669   -0.1766    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8205   -1.6346   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0327    0.0701    1.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2552    0.5562    2.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3141   -0.2039    1.9674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0278    0.0883    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1059   -1.0931   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1856   -1.6816   -1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8611   -1.1502   -2.2364 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4707   -2.8468   -1.6654 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9214   -1.9700   -0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6101   -0.8776    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2802   -2.2200   -0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5932   -0.7831   -1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278   -1.0276    2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152    0.7303    1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801    0.3683    2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508    2.4613    1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8443    1.6579   -0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9556    2.8123   -0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1015    2.6122    0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3128    0.8404   -1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8134    2.8869   -1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1557    0.1599   -1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1208    0.0323   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6739   -1.9146    0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2520   -1.7511   -1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0215   -2.3359    0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1130    0.3879    1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7173    0.4034    1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1892   -1.7868    0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608   -3.7374   -1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  6  2  1  0
 21 10  1  0
  9  4  1  0
 22  4  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
 11 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 25 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₂₂O₆

Average Molecular Weight

346.379

Monoisotopic Molecular Weight

346.141638428

IUPAC Name

5-hydroxy-4-methyl-13-methylidene-6-oxotetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadec-7-ene-2,4-dicarboxylic acid

Traditional Name

5-hydroxy-4-methyl-13-methylidene-6-oxotetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadec-7-ene-2,4-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

CC1(C2C(C(O)=O)C34CC(CCC3C2=CC(=O)C1O)C(=C)C4)C(O)=O

InChI Identifier

InChI=1S/C19H22O6/c1-8-6-19-7-9(8)3-4-11(19)10-5-12(20)15(21)18(2,17(24)25)13(10)14(19)16(22)23/h5,9,11,13-15,21H,1,3-4,6-7H2,2H3,(H,22,23)(H,24,25)

InChI Key

ZHUFJGRQVHLFRM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as c19-gibberellin 6-carboxylic acids. These are c19-gibberellins with a carboxyl group at the 6-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

C19-gibberellin 6-carboxylic acids

Alternative Parents

Substituents

20-norgibberellane-6-carboxylic acid
Beta-hydroxy acid
Cyclohexenone
Dicarboxylic acid or derivatives
Hydroxy acid
Ketone
Secondary alcohol
Cyclic ketone
Carboxylic acid
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
Organic oxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0304361)

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	1.55	ALOGPS
logP	1.35	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	3.83	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	111.9 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	87.33 m³·mol⁻¹	ChemAxon
Polarizability	34.91 Å³	ChemAxon
Number of Rings	4	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]+	179.187	32859911
AllCCS	[M+H-H2O]+	176.388	32859911
AllCCS	[M+Na]+	182.512	32859911
AllCCS	[M+NH4]+	181.771	32859911
AllCCS	[M-H]-	183.018	32859911
AllCCS	[M+Na-2H]-	182.784	32859911
AllCCS	[M+HCOO]-	182.665	32859911
DeepCCS	[M-2H]-	213.032	30932474
DeepCCS	[M+Na]+	188.804	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.6347 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.29 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1959.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	211.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	146.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	164.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	115.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	377.9 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	505.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	113.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	858.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	397.9 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	1311.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	267.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	369.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	348.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	178.4 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	178.3 seconds	40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
gibberellin A34-catabolite,4TMS,isomer #1	C=C1CC23CC1CCC2C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C)(C(=O)O[Si](C)(C)C)C1C3C(=O)O[Si](C)(C)C	2838.4	Semi standard non polar	33892256
gibberellin A34-catabolite,4TMS,isomer #1	C=C1CC23CC1CCC2C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C)(C(=O)O[Si](C)(C)C)C1C3C(=O)O[Si](C)(C)C	2876.2	Standard non polar	33892256
gibberellin A34-catabolite,4TMS,isomer #1	C=C1CC23CC1CCC2C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C)(C(=O)O[Si](C)(C)C)C1C3C(=O)O[Si](C)(C)C	3208.4	Standard polar	33892256
gibberellin A34-catabolite,4TBDMS,isomer #1	C=C1CC23CC1CCC2C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C1C3C(=O)O[Si](C)(C)C(C)(C)C	3652.1	Semi standard non polar	33892256
gibberellin A34-catabolite,4TBDMS,isomer #1	C=C1CC23CC1CCC2C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C1C3C(=O)O[Si](C)(C)C(C)(C)C	3640.6	Standard non polar	33892256
gibberellin A34-catabolite,4TBDMS,isomer #1	C=C1CC23CC1CCC2C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C1C3C(=O)O[Si](C)(C)C(C)(C)C	3511.8	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 - gibberellin A34-catabolite 10V, Positive-QTOF	splash10-004j-0029000000-a95efcefb15b8f96f073	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gibberellin A34-catabolite 20V, Positive-QTOF	splash10-0fc0-0179000000-69e9eab58ef4e7753845	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gibberellin A34-catabolite 40V, Positive-QTOF	splash10-066r-0891000000-6ea59edcd223599bc934	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gibberellin A34-catabolite 10V, Negative-QTOF	splash10-0f6t-0019000000-3c5161ff85755ee777ad	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gibberellin A34-catabolite 20V, Negative-QTOF	splash10-0zfr-0097000000-20133515bbf3723ff18e	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gibberellin A34-catabolite 40V, Negative-QTOF	splash10-0a4i-2091000000-eecf3efc420da08fa5b3	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gibberellin A34-catabolite 10V, Positive-QTOF	splash10-0002-0019000000-2eb635e2bb3c62b26c9d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gibberellin A34-catabolite 20V, Positive-QTOF	splash10-0a4i-0092000000-f940d04707e0c035d9f6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gibberellin A34-catabolite 40V, Positive-QTOF	splash10-0pb9-0390000000-0fc4d1ee25ccd5c8168e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gibberellin A34-catabolite 10V, Negative-QTOF	splash10-0f6t-0009000000-3496dd6c415c39b71e11	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gibberellin A34-catabolite 20V, Negative-QTOF	splash10-0a4i-0092000000-bdbb5ed667f06d7a91cd	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gibberellin A34-catabolite 40V, Negative-QTOF	splash10-000x-1093000000-8da97414e2a54d756869	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

FDB030870

KNApSAcK ID

Not Available

Chemspider ID

24808236

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74427846

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 gibberellin A34-catabolite (HMDB0304361)

MOL for HMDB0304361 (gibberellin A34-catabolite)

3D MOL for HMDB0304361 (gibberellin A34-catabolite)

3D SDF for HMDB0304361 (gibberellin A34-catabolite)

3D-SDF for HMDB0304361 (gibberellin A34-catabolite)

PDB for HMDB0304361 (gibberellin A34-catabolite)

3D PDB for HMDB0304361 (gibberellin A34-catabolite)

SMILES for HMDB0304361 (gibberellin A34-catabolite)

INCHI for HMDB0304361 (gibberellin A34-catabolite)

Structure for HMDB0304361 (gibberellin A34-catabolite)

3D Structure for HMDB0304361 (gibberellin A34-catabolite)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra