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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:56:19 UTC

Update Date

2022-03-07 02:55:50 UTC

HMDB ID

HMDB0038610

Secondary Accession Numbers

HMDB38610

Metabolite Identification

Common Name

Gibberellin A4 glucosyl ester

Description

Gibberellin A4 glucosyl ester (GA4 glucosyl ester) belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Gibberellin A4 glucosyl ester is found in pulses. Gibberellin A4 glucosyl ester is a constituent of seeds of French bean (Phaseolus vulgaris).

Structure

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

  Mrv1652307302019002D          

 37 42  0  0  1  0            999 V2000
    0.1402   -0.5591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0861    0.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1399    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8608    1.4823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4440    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6203    0.1046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2032   -1.5143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433    1.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 36 37  1  0  0  0  0
  9 32  1  0  0  0  0
M  END

HMDB0038610
     RDKit          3D
Gibberellin A4 glucosyl ester
 69 74  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv1652307302019002D          

 37 42  0  0  1  0            999 V2000
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 30 28  1  0  0  0  0
 30 34  1  0  0  0  0
 28 26  1  0  0  0  0
 34 31  1  0  0  0  0
 26 35  1  0  0  0  0
 31 35  1  0  0  0  0
 26 27  1  1  0  0  0
 28 29  1  6  0  0  0
 30 36  1  1  0  0  0
 31 32  1  1  0  0  0
 35 33  1  6  0  0  0
 36 37  1  0  0  0  0
  9 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038610

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]1([H])[C@@]3(C)[C@@H](O)CC[C@@]21OC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O10/c1-10-7-24-8-11(10)3-4-13(24)25-6-5-14(27)23(2,22(32)35-25)19(25)15(24)20(31)34-21-18(30)17(29)16(28)12(9-26)33-21/h11-19,21,26-30H,1,3-9H2,2H3/t11-,12-,13-,14+,15-,16-,17+,18-,19-,21+,23-,24+,25-/m1/s1

> <INCHI_KEY>
WAJNZXFSVANOAB-BELPUEJPSA-N

> <FORMULA>
C25H34O10

> <MOLECULAR_WEIGHT>
494.5315

> <EXACT_MASS>
494.215197308

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
50.354954487921376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,2R,5R,8R,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylate

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
-0.7077483080000002

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.173257871128456

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.19370579508089

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810936792423837

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
116.51

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,2R,5R,8R,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038610
     RDKit          3D
Gibberellin A4 glucosyl ester
 69 74  0  0  0  0  0  0  0  0999 V2000
   -2.9967   -3.9656   -1.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4017   -3.3326   -0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4098   -2.1914   -1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930   -1.4580    0.2371 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5571   -2.5776    1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5582   -3.5784    0.6102 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9148   -3.0931    1.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9094   -1.5741    1.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1425   -1.0142    0.1129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0681    0.4502    0.0149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8640    1.0144   -1.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7149    2.5053   -1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3630    3.0075   -0.8890 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5825    3.1475   -2.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5904    2.1936    0.1382 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3030    2.8836    0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4128    2.1905    1.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3279    2.9949    2.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2719    1.1237    1.2281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5899    0.7888   -0.2967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8979   -0.2345    0.5168 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5352   -0.4324    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659   -1.5794    0.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    0.6069    0.2444 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8036    0.4819    0.0075 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5752    0.8382    1.1155 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7509    0.1110    1.0428 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7641    0.5709    2.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951   -0.2275    1.9067 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3438    0.0801   -0.3415 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1145   -1.1000   -1.0204 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7912    1.2173   -1.1910 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2367    2.4115   -0.6394 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723    1.1787   -1.2413 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8632    0.4731   -2.3888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7012   -4.7761   -1.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8111   -3.7057   -2.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146   -2.5962   -1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7564   -1.5589   -1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925   -2.3337    2.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5662   -3.0523    1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3476   -4.5998    0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7522   -3.4754    0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9889   -3.4860    2.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9732   -1.2363    1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5272   -1.2729    2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6319   -1.4061   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330    0.5316   -2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9265    0.7333   -0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9877    2.8277   -2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5161    2.9383   -0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596    4.0377   -0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0687    3.6422   -2.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1039    2.6007    1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004    3.9874    0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3982    2.9494   -0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200    0.6442   -1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0675    0.0201    1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953   -0.6184   -0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761   -0.9451    1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0378    1.6386    1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3451    0.3713    3.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6925    0.3021    1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4506    0.2728   -0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3516   -1.8981   -0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1539    1.0730   -2.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0115    2.7650   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149    2.2031   -1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0409   -0.4886   -2.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  4  3  1  6
  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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  2  0
 17 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  6  2  1  0
 10 19  1  1
 34 25  1  0
  9  4  1  0
 20 10  1  0
 21  4  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  6
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  6
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  1
 14 53  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
 20 57  1  6
 21 58  1  1
 25 59  1  6
 27 60  1  1
 28 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  1
 31 65  1  0
 32 66  1  6
 33 67  1  0
 34 68  1  6
 35 69  1  0
M  END

HEADER    PROTEIN                                 30-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-20         0                                  
HETATM    1  C   UNK     0       0.262  -1.044   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.027   1.750   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.703   2.933   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.128   3.517   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.271   1.455   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.473   2.767   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.695   0.103   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.158   0.195   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.739  -2.508   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.246  -2.827   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.201   2.506   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.366  -0.134   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.550  -2.881   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.237   0.043   0.000  0.00  0.00           O+0
HETATM   15  H   UNK     0      -1.201  -2.101   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0      -0.214  -0.007   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0      -2.538   1.739   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.871   0.969   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.871  -0.571   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.538  -1.340   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.204  -0.571   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.204   0.969   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.205  -1.341   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.725   1.247   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.204   0.816   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.044  -7.503   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.378  -8.274   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.290  -8.274   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.290  -9.814   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.623  -7.503   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.290  -5.193   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.290  -3.653   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.378  -5.193   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.623  -5.963   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.044  -5.963   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.957  -8.274   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.957  -9.814   0.000  0.00  0.00           O+0
CONECT    1    8    9   21                                                  
CONECT    2    8    6                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    8   16   22                                             
CONECT    6    4    2   24                                                  
CONECT    7    8   24                                                       
CONECT    8    5    7    2    1                                             
CONECT    9    1   10   32                                                  
CONECT   10    9                                                            
CONECT   11   12   22                                                       
CONECT   12   11   14   20                                                  
CONECT   13   20                                                            
CONECT   14   12                                                            
CONECT   15   21                                                            
CONECT   16    5                                                            
CONECT   17   18   22                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21   13   12                                             
CONECT   21   20   22   15    1                                             
CONECT   22   17   21   11    5                                             
CONECT   23   19                                                            
CONECT   24    6    7   25                                                  
CONECT   25   24                                                            
CONECT   26   28   35   27                                                  
CONECT   27   26                                                            
CONECT   28   30   26   29                                                  
CONECT   29   28                                                            
CONECT   30   28   34   36                                                  
CONECT   31   34   35   32                                                  
CONECT   32   31    9                                                       
CONECT   33   35                                                            
CONECT   34   30   31                                                       
CONECT   35   26   31   33                                                  
CONECT   36   30   37                                                       
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   84    0
END

COMPND    HMDB0038610
HETATM    1  C1  UNL     1      -2.997  -3.966  -1.832  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.402  -3.333  -0.846  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.410  -2.191  -1.048  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.693  -1.458   0.237  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.557  -2.578   1.226  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.558  -3.578   0.610  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.915  -3.093   1.139  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.909  -1.574   1.264  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.143  -1.014   0.113  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.068   0.450   0.015  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.864   1.014  -1.138  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.715   2.505  -1.204  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.363   3.008  -0.889  1.00  0.00           C  
HETATM   14  O1  UNL     1      -1.583   3.148  -2.031  1.00  0.00           O  
HETATM   15  C14 UNL     1      -1.590   2.194   0.138  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.303   2.884   0.400  1.00  0.00           C  
HETATM   17  C16 UNL     1      -2.413   2.191   1.362  1.00  0.00           C  
HETATM   18  O2  UNL     1      -2.328   2.995   2.302  1.00  0.00           O  
HETATM   19  O3  UNL     1      -3.272   1.124   1.228  1.00  0.00           O  
HETATM   20  C17 UNL     1      -1.590   0.789  -0.297  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.898  -0.235   0.517  1.00  0.00           C  
HETATM   22  C19 UNL     1       0.535  -0.432   0.257  1.00  0.00           C  
HETATM   23  O4  UNL     1       1.066  -1.579   0.026  1.00  0.00           O  
HETATM   24  O5  UNL     1       1.428   0.607   0.244  1.00  0.00           O  
HETATM   25  C20 UNL     1       2.804   0.482   0.007  1.00  0.00           C  
HETATM   26  O6  UNL     1       3.575   0.838   1.116  1.00  0.00           O  
HETATM   27  C21 UNL     1       4.751   0.111   1.043  1.00  0.00           C  
HETATM   28  C22 UNL     1       5.764   0.571   2.077  1.00  0.00           C  
HETATM   29  O7  UNL     1       6.895  -0.227   1.907  1.00  0.00           O  
HETATM   30  C23 UNL     1       5.344   0.080  -0.341  1.00  0.00           C  
HETATM   31  O8  UNL     1       5.114  -1.100  -1.020  1.00  0.00           O  
HETATM   32  C24 UNL     1       4.791   1.217  -1.191  1.00  0.00           C  
HETATM   33  O9  UNL     1       5.237   2.412  -0.639  1.00  0.00           O  
HETATM   34  C25 UNL     1       3.272   1.179  -1.241  1.00  0.00           C  
HETATM   35  O10 UNL     1       2.863   0.473  -2.389  1.00  0.00           O  
HETATM   36  H1  UNL     1      -3.701  -4.776  -1.683  1.00  0.00           H  
HETATM   37  H2  UNL     1      -2.811  -3.706  -2.875  1.00  0.00           H  
HETATM   38  H3  UNL     1      -0.415  -2.596  -1.180  1.00  0.00           H  
HETATM   39  H4  UNL     1      -1.756  -1.559  -1.892  1.00  0.00           H  
HETATM   40  H5  UNL     1      -1.793  -2.334   2.258  1.00  0.00           H  
HETATM   41  H6  UNL     1      -0.566  -3.052   1.086  1.00  0.00           H  
HETATM   42  H7  UNL     1      -2.348  -4.600   0.920  1.00  0.00           H  
HETATM   43  H8  UNL     1      -4.752  -3.475   0.561  1.00  0.00           H  
HETATM   44  H9  UNL     1      -3.989  -3.486   2.174  1.00  0.00           H  
HETATM   45  H10 UNL     1      -4.973  -1.236   1.233  1.00  0.00           H  
HETATM   46  H11 UNL     1      -3.527  -1.273   2.258  1.00  0.00           H  
HETATM   47  H12 UNL     1      -3.632  -1.406  -0.812  1.00  0.00           H  
HETATM   48  H13 UNL     1      -3.533   0.532  -2.057  1.00  0.00           H  
HETATM   49  H14 UNL     1      -4.926   0.733  -0.966  1.00  0.00           H  
HETATM   50  H15 UNL     1      -3.988   2.828  -2.230  1.00  0.00           H  
HETATM   51  H16 UNL     1      -4.516   2.938  -0.537  1.00  0.00           H  
HETATM   52  H17 UNL     1      -2.460   4.038  -0.446  1.00  0.00           H  
HETATM   53  H18 UNL     1      -2.069   3.642  -2.732  1.00  0.00           H  
HETATM   54  H19 UNL     1       0.104   2.601   1.384  1.00  0.00           H  
HETATM   55  H20 UNL     1      -0.600   3.987   0.565  1.00  0.00           H  
HETATM   56  H21 UNL     1       0.398   2.949  -0.430  1.00  0.00           H  
HETATM   57  H22 UNL     1      -1.420   0.644  -1.390  1.00  0.00           H  
HETATM   58  H23 UNL     1      -1.068   0.020   1.610  1.00  0.00           H  
HETATM   59  H24 UNL     1       2.995  -0.618  -0.162  1.00  0.00           H  
HETATM   60  H25 UNL     1       4.476  -0.945   1.322  1.00  0.00           H  
HETATM   61  H26 UNL     1       6.038   1.639   1.914  1.00  0.00           H  
HETATM   62  H27 UNL     1       5.345   0.371   3.073  1.00  0.00           H  
HETATM   63  H28 UNL     1       7.692   0.302   1.662  1.00  0.00           H  
HETATM   64  H29 UNL     1       6.451   0.273  -0.281  1.00  0.00           H  
HETATM   65  H30 UNL     1       5.352  -1.898  -0.498  1.00  0.00           H  
HETATM   66  H31 UNL     1       5.154   1.073  -2.231  1.00  0.00           H  
HETATM   67  H32 UNL     1       6.012   2.765  -1.171  1.00  0.00           H  
HETATM   68  H33 UNL     1       2.915   2.203  -1.344  1.00  0.00           H  
HETATM   69  H34 UNL     1       3.041  -0.489  -2.198  1.00  0.00           H  
CONECT    1    2    2   36   37
CONECT    2    3    6
CONECT    3    4   38   39
CONECT    4    5    9   21
CONECT    5    6   40   41
CONECT    6    7   42
CONECT    7    8   43   44
CONECT    8    9   45   46
CONECT    9   10   47
CONECT   10   11   19   20
CONECT   11   12   48   49
CONECT   12   13   50   51
CONECT   13   14   15   52
CONECT   14   53
CONECT   15   16   17   20
CONECT   16   54   55   56
CONECT   17   18   18   19
CONECT   20   21   57
CONECT   21   22   58
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   34   59
CONECT   26   27
CONECT   27   28   30   60
CONECT   28   29   61   62
CONECT   29   63
CONECT   30   31   32   64
CONECT   31   65
CONECT   32   33   34   66
CONECT   33   67
CONECT   34   35   68
CONECT   35   69
END

HMDB0038610
     RDKit          3D
Gibberellin A4 glucosyl ester
 69 74  0  0  0  0  0  0  0  0999 V2000
   -2.9967   -3.9656   -1.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4017   -3.3326   -0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4098   -2.1914   -1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930   -1.4580    0.2371 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5571   -2.5776    1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5582   -3.5784    0.6102 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9148   -3.0931    1.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9094   -1.5741    1.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1425   -1.0142    0.1129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0681    0.4502    0.0149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8640    1.0144   -1.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7149    2.5053   -1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3630    3.0075   -0.8890 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5825    3.1475   -2.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5904    2.1936    0.1382 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3030    2.8836    0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4128    2.1905    1.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3279    2.9949    2.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2719    1.1237    1.2281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5899    0.7888   -0.2967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8979   -0.2345    0.5168 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5352   -0.4324    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659   -1.5794    0.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    0.6069    0.2444 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8036    0.4819    0.0075 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5752    0.8382    1.1155 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7509    0.1110    1.0428 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7641    0.5709    2.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951   -0.2275    1.9067 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3438    0.0801   -0.3415 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1145   -1.1000   -1.0204 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7912    1.2173   -1.1910 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2367    2.4115   -0.6394 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723    1.1787   -1.2413 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8632    0.4731   -2.3888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7012   -4.7761   -1.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8111   -3.7057   -2.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146   -2.5962   -1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7564   -1.5589   -1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925   -2.3337    2.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5662   -3.0523    1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3476   -4.5998    0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7522   -3.4754    0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9889   -3.4860    2.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9732   -1.2363    1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5272   -1.2729    2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6319   -1.4061   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330    0.5316   -2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9265    0.7333   -0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9877    2.8277   -2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5161    2.9383   -0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596    4.0377   -0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0687    3.6422   -2.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1039    2.6007    1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004    3.9874    0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3982    2.9494   -0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200    0.6442   -1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0675    0.0201    1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953   -0.6184   -0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761   -0.9451    1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0378    1.6386    1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3451    0.3713    3.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6925    0.3021    1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4506    0.2728   -0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3516   -1.8981   -0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1539    1.0730   -2.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0115    2.7650   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149    2.2031   -1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0409   -0.4886   -2.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  4  3  1  6
  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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  2  0
 17 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  6  2  1  0
 10 19  1  1
 34 25  1  0
  9  4  1  0
 20 10  1  0
 21  4  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  6
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  6
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  1
 14 53  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
 20 57  1  6
 21 58  1  1
 25 59  1  6
 27 60  1  1
 28 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  1
 31 65  1  0
 32 66  1  6
 33 67  1  0
 34 68  1  6
 35 69  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
GA4 glucosyl ester	HMDB
Gibberellin A4 glucosyl ester	HMDB

Chemical Formula

C₂₅H₃₄O₁₀

Average Molecular Weight

494.5315

Monoisotopic Molecular Weight

494.215197308

IUPAC Name

(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,2R,5R,8R,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylate

Traditional Name

CAS Registry Number

54788-52-2

SMILES

[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]1([H])[C@@]3(C)[C@@H](O)CC[C@@]21OC3=O

InChI Identifier

InChI=1S/C25H34O10/c1-10-7-24-8-11(10)3-4-13(24)25-6-5-14(27)23(2,22(32)35-25)19(25)15(24)20(31)34-21-18(30)17(29)16(28)12(9-26)33-21/h11-19,21,26-30H,1,3-9H2,2H3/t11-,12-,13-,14+,15-,16-,17+,18-,19-,21+,23-,24+,25-/m1/s1

InChI Key

WAJNZXFSVANOAB-BELPUEJPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
20-norgibberellane diterpenoid
Diterpene lactone
Diterpenoid
Gibberellin
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Hexose monosaccharide
Caprolactone
Oxepane
Dicarboxylic acid or derivatives
Fatty acyl
Gamma butyrolactone
Oxane
Monosaccharide
Cyclic alcohol
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Lactone
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Primary alcohol
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Source

Exogenous

Exogenous (HMDB: HMDB0038610)

Food

Pulse

Bean

Yellow wax bean (FooDB: FOOD00882)
Green bean (FooDB: FOOD00883)

Pulses (FooDB: FOOD00867)

Endogenous

Endogenous (HMDB: HMDB0038610)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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	4.43 g/L	ALOGPS
logP	-0.11	ALOGPS
logP	-0.71	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	12.19	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	116.51 m³·mol⁻¹	ChemAxon
Polarizability	50.35 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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-2H]-	231.178	30932474
DeepCCS	[M+Na]+	205.2	30932474
AllCCS	[M+H]+	211.9	32859911
AllCCS	[M+H-H2O]+	210.3	32859911
AllCCS	[M+NH4]+	213.3	32859911
AllCCS	[M+Na]+	213.7	32859911
AllCCS	[M-H]-	206.8	32859911
AllCCS	[M+Na-2H]-	207.7	32859911
AllCCS	[M+HCOO]-	208.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gibberellin A4 glucosyl ester	[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]1([H])[C@@]3(C)[C@@H](O)CC[C@@]21OC3=O	3641.2	Standard polar	33892256
Gibberellin A4 glucosyl ester	[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]1([H])[C@@]3(C)[C@@H](O)CC[C@@]21OC3=O	3585.3	Standard non polar	33892256
Gibberellin A4 glucosyl ester	[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]1([H])[C@@]3(C)[C@@H](O)CC[C@@]21OC3=O	4109.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gibberellin A4 glucosyl ester,1TMS,isomer #1	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3648.3	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,1TMS,isomer #2	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3656.9	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,1TMS,isomer #3	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3679.7	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,1TMS,isomer #4	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3660.7	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,1TMS,isomer #5	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O[Si](C)(C)C)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	3699.1	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,2TMS,isomer #1	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O[Si](C)(C)C)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3622.6	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,2TMS,isomer #10	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O[Si](C)(C)C)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3635.8	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,2TMS,isomer #2	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3619.3	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,2TMS,isomer #3	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3622.2	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,2TMS,isomer #4	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3610.9	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,2TMS,isomer #5	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O[Si](C)(C)C)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3635.1	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,2TMS,isomer #6	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3619.9	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,2TMS,isomer #7	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3609.5	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,2TMS,isomer #8	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O[Si](C)(C)C)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3646.9	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,2TMS,isomer #9	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3635.8	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,3TMS,isomer #1	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O[Si](C)(C)C)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3613.8	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,3TMS,isomer #10	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O[Si](C)(C)C)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3632.6	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,3TMS,isomer #2	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O[Si](C)(C)C)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3613.9	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,3TMS,isomer #3	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O[Si](C)(C)C)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3606.2	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,3TMS,isomer #4	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3606.3	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,3TMS,isomer #5	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3600.5	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,3TMS,isomer #6	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3604.8	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,3TMS,isomer #7	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O[Si](C)(C)C)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3618.4	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,3TMS,isomer #8	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O[Si](C)(C)C)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3605.0	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,3TMS,isomer #9	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3606.7	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,4TMS,isomer #1	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O[Si](C)(C)C)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3603.9	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,4TMS,isomer #2	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O[Si](C)(C)C)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3589.8	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,4TMS,isomer #3	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O[Si](C)(C)C)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3602.3	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,4TMS,isomer #4	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3603.5	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,4TMS,isomer #5	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O[Si](C)(C)C)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3611.8	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,5TMS,isomer #1	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O[Si](C)(C)C)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3599.2	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,1TBDMS,isomer #1	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3871.8	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,1TBDMS,isomer #2	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3875.1	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,1TBDMS,isomer #3	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3892.7	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,1TBDMS,isomer #4	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3876.3	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,1TBDMS,isomer #5	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	3892.3	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,2TBDMS,isomer #1	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	4061.7	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,2TBDMS,isomer #10	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4065.8	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,2TBDMS,isomer #2	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	4071.6	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,2TBDMS,isomer #3	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4072.9	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,2TBDMS,isomer #4	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4066.0	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,2TBDMS,isomer #5	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	4065.9	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,2TBDMS,isomer #6	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4050.6	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,2TBDMS,isomer #7	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4050.1	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,2TBDMS,isomer #8	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4077.3	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,2TBDMS,isomer #9	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4060.0	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,3TBDMS,isomer #1	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	4242.4	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,3TBDMS,isomer #10	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4229.2	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,3TBDMS,isomer #2	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4241.7	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,3TBDMS,isomer #3	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4239.8	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,3TBDMS,isomer #4	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4236.5	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,3TBDMS,isomer #5	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4238.9	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,3TBDMS,isomer #6	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4233.3	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,3TBDMS,isomer #7	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4221.2	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,3TBDMS,isomer #8	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4219.7	Semi standard non polar	33892256
Gibberellin A4 glucosyl ester,3TBDMS,isomer #9	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4210.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Gibberellin A4 glucosyl ester GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gibberellin A4 glucosyl ester GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gibberellin A4 glucosyl ester GC-MS (TBDMS_2_9) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gibberellin A4 glucosyl ester GC-MS (TBDMS_3_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gibberellin A4 glucosyl ester GC-MS (TBDMS_3_9) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gibberellin A4 glucosyl ester GC-MS (TBDMS_3_10) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gibberellin A4 glucosyl ester GC-MS ("Gibberellin A4 glucosyl ester,2TBDMS,#9" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A4 glucosyl ester 10V, Negative-QTOF	splash10-0006-0101900000-d011cde4b4559f9b6b83	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A4 glucosyl ester 20V, Negative-QTOF	splash10-0006-3003900000-9132a8f03164075d5c71	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A4 glucosyl ester 40V, Negative-QTOF	splash10-0a4l-9131500000-ae79f344d593f6deee41	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A4 glucosyl ester 10V, Positive-QTOF	splash10-0002-0001900000-22a02e107b449abf4f98	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A4 glucosyl ester 20V, Positive-QTOF	splash10-002k-0133900000-80866b8754f35426854b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A4 glucosyl ester 40V, Positive-QTOF	splash10-0a4j-8509200000-ce6ab22a11361336c097	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018001

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 Gibberellin A4 glucosyl ester (HMDB0038610)

MOL for HMDB0038610 (Gibberellin A4 glucosyl ester)

3D MOL for HMDB0038610 (Gibberellin A4 glucosyl ester)

3D SDF for HMDB0038610 (Gibberellin A4 glucosyl ester)

3D-SDF for HMDB0038610 (Gibberellin A4 glucosyl ester)

PDB for HMDB0038610 (Gibberellin A4 glucosyl ester)

3D PDB for HMDB0038610 (Gibberellin A4 glucosyl ester)

SMILES for HMDB0038610 (Gibberellin A4 glucosyl ester)

INCHI for HMDB0038610 (Gibberellin A4 glucosyl ester)

Structure for HMDB0038610 (Gibberellin A4 glucosyl ester)

3D Structure for HMDB0038610 (Gibberellin A4 glucosyl ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra