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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:56:23 UTC

Update Date

2022-03-07 02:55:50 UTC

HMDB ID

HMDB0038611

Secondary Accession Numbers

HMDB38611

Metabolite Identification

Common Name

Gibberellin A37 glucosyl ester

Description

Gibberellin A37 glucosyl ester (GA37 glucosyl ester) belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Gibberellin A37 glucosyl ester is found in pulses. Gibberellin A37 glucosyl ester is a constituent of the seeds of Phaseolus vulgaris (kidney beans).

Structure

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

  Mrv1652307302018372D          

 38 43  0  0  1  0            999 V2000
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    1.0859    0.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766    1.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1398    1.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1453    0.7793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8605    1.4820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4435    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954    0.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    0.1046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7874    0.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144   -0.0034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957   -1.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030   -1.5138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0726    0.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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 36 34  1  6  0  0  0
 37 38  1  0  0  0  0
 12 33  1  0  0  0  0
M  END

HMDB0038611
     RDKit          3D
Gibberellin A37 glucosyl ester
 72 77  0  0  0  0  0  0  0  0999 V2000
   -1.1066    4.2494    0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652307302018372D          

 38 43  0  0  1  0            999 V2000
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  1  9  1  0  0  0  0
  5 11  1  1  0  0  0
  1 12  1  1  0  0  0
 12 13  2  0  0  0  0
 15 17  1  1  0  0  0
 14 15  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  6  0  0  0
 19 24  1  6  0  0  0
 25 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 24  2  0  0  0  0
 21  5  1  0  0  0  0
 22 18  1  1  0  0  0
 22  1  1  0  0  0  0
 20 14  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
 31 29  1  0  0  0  0
 31 35  1  0  0  0  0
 29 27  1  0  0  0  0
 35 32  1  0  0  0  0
 27 36  1  0  0  0  0
 32 36  1  0  0  0  0
 27 28  1  1  0  0  0
 29 30  1  6  0  0  0
 31 37  1  1  0  0  0
 32 33  1  1  0  0  0
 36 34  1  6  0  0  0
 37 38  1  0  0  0  0
 12 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038611

> <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@@]22CC[C@H](O)[C@@]1(C)C(=O)OC2

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O10/c1-11-7-26-8-12(11)3-4-14(26)25-6-5-15(28)24(2,23(33)34-10-25)20(25)16(26)21(32)36-22-19(31)18(30)17(29)13(9-27)35-22/h12-20,22,27-31H,1,3-10H2,2H3/t12-,13-,14+,15+,16-,17-,18+,19-,20-,22+,24-,25-,26+/m1/s1

> <INCHI_KEY>
BQKJRWQLMRWZET-FMKDHIMUSA-N

> <FORMULA>
C26H36O10

> <MOLECULAR_WEIGHT>
508.564

> <EXACT_MASS>
508.230847359

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
51.932840700011425

> <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,10S,11S,17S)-17-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1^{5,8}.0^{1,10}.0^{2,8}]octadecane-9-carboxylate

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
-0.5291725796666662

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.17364134887185

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.19375096812891

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810936792423472

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
121.23169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e+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,10S,11S,17S)-17-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1^{5,8}.0^{1,10}.0^{2,8}]octadecane-9-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038611
     RDKit          3D
Gibberellin A37 glucosyl ester
 72 77  0  0  0  0  0  0  0  0999 V2000
   -1.1066    4.2494    0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633    3.0323   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9131    1.7702    0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1418    0.7240   -0.4463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4900    1.3409   -1.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1556    2.7290   -1.6117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5984    2.6274   -1.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637    1.2397   -1.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6369    0.6026   -0.6411 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8951   -0.8999   -0.5531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2801   -1.1098   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2950   -2.1510    1.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3125   -3.2289    0.6812 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4890   -4.3574    1.4491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751   -2.7133    0.7214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2374   -3.2335    1.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2331   -3.2367   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1892   -3.8904   -0.5733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9803   -2.8838   -1.6759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6157   -1.6299   -1.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911   -1.2227    0.5760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6725   -0.6306   -0.0498 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4896   -0.5182    0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5232   -0.8286    2.0367 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6756   -0.0313    0.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698    0.1231    1.0528 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1641    1.4155    1.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1944    2.0157    0.5171 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7342    2.5581   -0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2839    1.4812   -1.5754 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4282    1.1655    0.2968 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5333    1.8529    0.7287 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2906   -0.1665    1.0148 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3593   -0.9710    0.6295 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.7727    0.6175 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9112   -2.0291    1.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194    5.1267   -0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388    4.4442    1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0608    1.6819    1.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7637    1.7158    1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6387    0.8454   -2.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5700    1.5406   -1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    3.4160   -2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7316    2.9363   -3.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2395    3.3172   -1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2644    1.3461   -1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9833    0.7165   -2.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1786    1.0345    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9998   -1.3821   -0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6735   -0.1781    0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0796   -1.7243    2.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2960   -2.6283    1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6158   -3.5034   -0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565   -5.1466    0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4535   -2.5647    2.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7358   -4.2076    2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670   -3.4935    1.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0584   -1.0809   -2.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168   -1.8600   -2.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2567   -0.6779    1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4758   -1.2041   -0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545   -0.2136    2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5064    2.9642    1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557    3.2098   -0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5486    3.1024   -1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9227    1.2812   -2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4983    0.9381   -0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3348    1.7495    0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    0.0356    2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497   -1.2159    1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920   -0.8902   -0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695   -1.8531    2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  4  3  1  1
  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  1
 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
 19 20  1  0
 15 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
  6  2  1  0
 20 10  1  0
 35 26  1  0
  9  4  1  0
 21 10  1  0
 22  4  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  6
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  1
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  6
 14 54  1  0
 16 55  1  0
 16 56  1  0
 16 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  1
 22 61  1  6
 26 62  1  1
 28 63  1  1
 29 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  6
 32 68  1  0
 33 69  1  1
 34 70  1  0
 35 71  1  6
 36 72  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  -1.043   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   2.932   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   2.766   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       3.725   1.247   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.157   0.195   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.203   0.815   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0      -0.214  -0.006   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0       0.739  -2.507   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.246  -2.826   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.869   0.972   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.869  -0.567   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.549  -2.881   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.203  -1.333   0.000  0.00  0.00           O+0
HETATM   18  H   UNK     0      -1.200  -2.100   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0      -2.536  -1.348   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.536   1.743   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.206   0.966   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.206  -0.571   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.218   2.819   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.241   0.207   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.256   2.822   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.063   0.298   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.044  -7.502   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.377  -8.272   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.290  -8.272   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.290  -9.812   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.623  -7.502   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.290  -5.192   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.290  -3.652   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.377  -5.192   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.623  -5.962   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.044  -5.962   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.957  -8.272   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.957  -9.812   0.000  0.00  0.00           O+0
CONECT    1    9   12   22                                                  
CONECT    2    9    6                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    9   11   21                                             
CONECT    6    4    8    2                                                  
CONECT    7    8    9                                                       
CONECT    8    6    7   10                                                  
CONECT    9    5    7    2    1                                             
CONECT   10    8                                                            
CONECT   11    5                                                            
CONECT   12    1   13   33                                                  
CONECT   13   12                                                            
CONECT   14   15   20                                                       
CONECT   15   17   14   19                                                  
CONECT   16   19                                                            
CONECT   17   15                                                            
CONECT   18   22                                                            
CONECT   19   22   24   15   16                                             
CONECT   20   21   14                                                       
CONECT   21   20   22   23    5                                             
CONECT   22   21   19   18    1                                             
CONECT   23   21   25                                                       
CONECT   24   19   25   26                                                  
CONECT   25   24   23                                                       
CONECT   26   24                                                            
CONECT   27   29   36   28                                                  
CONECT   28   27                                                            
CONECT   29   31   27   30                                                  
CONECT   30   29                                                            
CONECT   31   29   35   37                                                  
CONECT   32   35   36   33                                                  
CONECT   33   32   12                                                       
CONECT   34   36                                                            
CONECT   35   31   32                                                       
CONECT   36   27   32   34                                                  
CONECT   37   31   38                                                       
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   86    0
END

COMPND    HMDB0038611
HETATM    1  C1  UNL     1      -1.107   4.249   0.382  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.063   3.032  -0.151  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.913   1.770   0.626  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.142   0.724  -0.446  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.490   1.341  -1.632  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.156   2.729  -1.612  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.598   2.627  -1.996  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.164   1.240  -1.859  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.637   0.603  -0.641  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.895  -0.900  -0.553  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.280  -1.110  -0.009  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.295  -2.151   1.115  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.313  -3.229   0.681  1.00  0.00           C  
HETATM   14  O1  UNL     1      -3.489  -4.357   1.449  1.00  0.00           O  
HETATM   15  C14 UNL     1      -1.875  -2.713   0.721  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.237  -3.234   1.954  1.00  0.00           C  
HETATM   17  C16 UNL     1      -1.233  -3.237  -0.536  1.00  0.00           C  
HETATM   18  O2  UNL     1      -0.189  -3.890  -0.573  1.00  0.00           O  
HETATM   19  O3  UNL     1      -1.980  -2.884  -1.676  1.00  0.00           O  
HETATM   20  C17 UNL     1      -2.616  -1.630  -1.809  1.00  0.00           C  
HETATM   21  C18 UNL     1      -1.891  -1.223   0.576  1.00  0.00           C  
HETATM   22  C19 UNL     1      -0.672  -0.631  -0.050  1.00  0.00           C  
HETATM   23  C20 UNL     1       0.490  -0.518   0.820  1.00  0.00           C  
HETATM   24  O4  UNL     1       0.523  -0.829   2.037  1.00  0.00           O  
HETATM   25  O5  UNL     1       1.676  -0.031   0.298  1.00  0.00           O  
HETATM   26  C21 UNL     1       2.870   0.123   1.053  1.00  0.00           C  
HETATM   27  O6  UNL     1       3.164   1.416   1.140  1.00  0.00           O  
HETATM   28  C22 UNL     1       4.194   2.016   0.517  1.00  0.00           C  
HETATM   29  C23 UNL     1       3.734   2.558  -0.823  1.00  0.00           C  
HETATM   30  O7  UNL     1       3.284   1.481  -1.575  1.00  0.00           O  
HETATM   31  C24 UNL     1       5.428   1.166   0.297  1.00  0.00           C  
HETATM   32  O8  UNL     1       6.533   1.853   0.729  1.00  0.00           O  
HETATM   33  C25 UNL     1       5.291  -0.166   1.015  1.00  0.00           C  
HETATM   34  O9  UNL     1       6.359  -0.971   0.629  1.00  0.00           O  
HETATM   35  C26 UNL     1       3.963  -0.773   0.617  1.00  0.00           C  
HETATM   36  O10 UNL     1       3.911  -2.029   1.243  1.00  0.00           O  
HETATM   37  H1  UNL     1      -1.219   5.127  -0.268  1.00  0.00           H  
HETATM   38  H2  UNL     1      -1.039   4.444   1.430  1.00  0.00           H  
HETATM   39  H3  UNL     1       0.061   1.682   1.125  1.00  0.00           H  
HETATM   40  H4  UNL     1      -1.764   1.716   1.342  1.00  0.00           H  
HETATM   41  H5  UNL     1      -0.639   0.845  -2.586  1.00  0.00           H  
HETATM   42  H6  UNL     1       0.570   1.541  -1.427  1.00  0.00           H  
HETATM   43  H7  UNL     1      -0.572   3.416  -2.227  1.00  0.00           H  
HETATM   44  H8  UNL     1      -2.732   2.936  -3.067  1.00  0.00           H  
HETATM   45  H9  UNL     1      -3.239   3.317  -1.406  1.00  0.00           H  
HETATM   46  H10 UNL     1      -4.264   1.346  -1.764  1.00  0.00           H  
HETATM   47  H11 UNL     1      -2.983   0.717  -2.811  1.00  0.00           H  
HETATM   48  H12 UNL     1      -3.179   1.035   0.242  1.00  0.00           H  
HETATM   49  H13 UNL     1      -5.000  -1.382  -0.814  1.00  0.00           H  
HETATM   50  H14 UNL     1      -4.674  -0.178   0.448  1.00  0.00           H  
HETATM   51  H15 UNL     1      -4.080  -1.724   2.093  1.00  0.00           H  
HETATM   52  H16 UNL     1      -5.296  -2.628   1.102  1.00  0.00           H  
HETATM   53  H17 UNL     1      -3.616  -3.503  -0.365  1.00  0.00           H  
HETATM   54  H18 UNL     1      -3.057  -5.147   0.998  1.00  0.00           H  
HETATM   55  H19 UNL     1      -1.453  -2.565   2.801  1.00  0.00           H  
HETATM   56  H20 UNL     1      -1.736  -4.208   2.237  1.00  0.00           H  
HETATM   57  H21 UNL     1      -0.167  -3.494   1.859  1.00  0.00           H  
HETATM   58  H22 UNL     1      -2.058  -1.081  -2.581  1.00  0.00           H  
HETATM   59  H23 UNL     1      -3.617  -1.860  -2.284  1.00  0.00           H  
HETATM   60  H24 UNL     1      -2.257  -0.678   1.454  1.00  0.00           H  
HETATM   61  H25 UNL     1      -0.476  -1.204  -0.988  1.00  0.00           H  
HETATM   62  H26 UNL     1       2.555  -0.214   2.110  1.00  0.00           H  
HETATM   63  H27 UNL     1       4.506   2.964   1.085  1.00  0.00           H  
HETATM   64  H28 UNL     1       2.856   3.210  -0.628  1.00  0.00           H  
HETATM   65  H29 UNL     1       4.549   3.102  -1.344  1.00  0.00           H  
HETATM   66  H30 UNL     1       3.923   1.281  -2.280  1.00  0.00           H  
HETATM   67  H31 UNL     1       5.498   0.938  -0.783  1.00  0.00           H  
HETATM   68  H32 UNL     1       7.335   1.749   0.127  1.00  0.00           H  
HETATM   69  H33 UNL     1       5.367   0.036   2.094  1.00  0.00           H  
HETATM   70  H34 UNL     1       6.950  -1.216   1.403  1.00  0.00           H  
HETATM   71  H35 UNL     1       3.992  -0.890  -0.492  1.00  0.00           H  
HETATM   72  H36 UNL     1       3.769  -1.853   2.208  1.00  0.00           H  
CONECT    1    2    2   37   38
CONECT    2    3    6
CONECT    3    4   39   40
CONECT    4    5    9   22
CONECT    5    6   41   42
CONECT    6    7   43
CONECT    7    8   44   45
CONECT    8    9   46   47
CONECT    9   10   48
CONECT   10   11   20   21
CONECT   11   12   49   50
CONECT   12   13   51   52
CONECT   13   14   15   53
CONECT   14   54
CONECT   15   16   17   21
CONECT   16   55   56   57
CONECT   17   18   18   19
CONECT   19   20
CONECT   20   58   59
CONECT   21   22   60
CONECT   22   23   61
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27   35   62
CONECT   27   28
CONECT   28   29   31   63
CONECT   29   30   64   65
CONECT   30   66
CONECT   31   32   33   67
CONECT   32   68
CONECT   33   34   35   69
CONECT   34   70
CONECT   35   36   71
CONECT   36   72
END

HMDB0038611
     RDKit          3D
Gibberellin A37 glucosyl ester
 72 77  0  0  0  0  0  0  0  0999 V2000
   -1.1066    4.2494    0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633    3.0323   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9131    1.7702    0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1418    0.7240   -0.4463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4900    1.3409   -1.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1556    2.7290   -1.6117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5984    2.6274   -1.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637    1.2397   -1.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6369    0.6026   -0.6411 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8951   -0.8999   -0.5531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2801   -1.1098   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2950   -2.1510    1.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3125   -3.2289    0.6812 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4890   -4.3574    1.4491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751   -2.7133    0.7214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2374   -3.2335    1.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2331   -3.2367   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1892   -3.8904   -0.5733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9803   -2.8838   -1.6759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6157   -1.6299   -1.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911   -1.2227    0.5760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6725   -0.6306   -0.0498 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4896   -0.5182    0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5232   -0.8286    2.0367 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6756   -0.0313    0.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698    0.1231    1.0528 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1641    1.4155    1.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1944    2.0157    0.5171 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7342    2.5581   -0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2839    1.4812   -1.5754 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4282    1.1655    0.2968 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5333    1.8529    0.7287 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2906   -0.1665    1.0148 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3593   -0.9710    0.6295 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.7727    0.6175 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9112   -2.0291    1.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194    5.1267   -0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388    4.4442    1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0608    1.6819    1.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7637    1.7158    1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6387    0.8454   -2.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5700    1.5406   -1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    3.4160   -2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7316    2.9363   -3.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2395    3.3172   -1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2644    1.3461   -1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9833    0.7165   -2.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1786    1.0345    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9998   -1.3821   -0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6735   -0.1781    0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0796   -1.7243    2.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2960   -2.6283    1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6158   -3.5034   -0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565   -5.1466    0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4535   -2.5647    2.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7358   -4.2076    2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670   -3.4935    1.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0584   -1.0809   -2.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168   -1.8600   -2.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2567   -0.6779    1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4758   -1.2041   -0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545   -0.2136    2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5064    2.9642    1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557    3.2098   -0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5486    3.1024   -1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9227    1.2812   -2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4983    0.9381   -0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3348    1.7495    0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    0.0356    2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497   -1.2159    1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920   -0.8902   -0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695   -1.8531    2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  4  3  1  1
  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  1
 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
 19 20  1  0
 15 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
  6  2  1  0
 20 10  1  0
 35 26  1  0
  9  4  1  0
 21 10  1  0
 22  4  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  6
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  1
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  6
 14 54  1  0
 16 55  1  0
 16 56  1  0
 16 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  1
 22 61  1  6
 26 62  1  1
 28 63  1  1
 29 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  6
 32 68  1  0
 33 69  1  1
 34 70  1  0
 35 71  1  6
 36 72  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,2R,5R,8R,9S,10S,11S,17S)-17-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1,.0,.0,]octadecane-9-carboxylic acid	HMDB
GA37 glucosyl ester	HMDB
Gibberellin A37 glucosyl ester	HMDB

Chemical Formula

C₂₆H₃₆O₁₀

Average Molecular Weight

508.564

Monoisotopic Molecular Weight

508.230847359

IUPAC Name

(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,2R,5R,8R,9S,10S,11S,17S)-17-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1^{5,8}.0^{1,10}.0^{2,8}]octadecane-9-carboxylate

Traditional Name

CAS Registry Number

36702-72-4

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@@]22CC[C@H](O)[C@@]1(C)C(=O)OC2

InChI Identifier

InChI=1S/C26H36O10/c1-11-7-26-8-12(11)3-4-14(26)25-6-5-15(28)24(2,23(33)34-10-25)20(25)16(26)21(32)36-22-19(31)18(30)17(29)13(9-27)35-22/h12-20,22,27-31H,1,3-10H2,2H3/t12-,13-,14+,15+,16-,17-,18+,19-,20-,22+,24-,25-,26+/m1/s1

InChI Key

BQKJRWQLMRWZET-FMKDHIMUSA-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
Delta valerolactone
Delta_valerolactone
Dicarboxylic acid or derivatives
Fatty acyl
Oxane
Monosaccharide
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Lactone
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Alcohol
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: HMDB0038611)

Food

Pulse

Bean

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

Pulses (FooDB: FOOD00867)

Endogenous

Endogenous (HMDB: HMDB0038611)

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	2.89 g/L	ALOGPS
logP	-0.16	ALOGPS
logP	-0.53	ChemAxon
logS	-2.2	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	121.23 m³·mol⁻¹	ChemAxon
Polarizability	51.93 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]-	236.824	30932474
DeepCCS	[M+Na]+	210.638	30932474
AllCCS	[M+H]+	214.9	32859911
AllCCS	[M+H-H2O]+	213.4	32859911
AllCCS	[M+NH4]+	216.3	32859911
AllCCS	[M+Na]+	216.7	32859911
AllCCS	[M-H]-	209.3	32859911
AllCCS	[M+Na-2H]-	210.3	32859911
AllCCS	[M+HCOO]-	211.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gibberellin A37 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@@]22CC[C@H](O)[C@@]1(C)C(=O)OC2	3484.4	Standard polar	33892256
Gibberellin A37 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@@]22CC[C@H](O)[C@@]1(C)C(=O)OC2	3789.2	Standard non polar	33892256
Gibberellin A37 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@@]22CC[C@H](O)[C@@]1(C)C(=O)OC2	4312.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gibberellin A37 glucosyl ester,1TMS,isomer #1	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[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	3810.1	Semi standard non polar	33892256
Gibberellin A37 glucosyl ester,1TMS,isomer #2	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[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	3821.7	Semi standard non polar	33892256
Gibberellin A37 glucosyl ester,1TMS,isomer #3	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[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	3851.3	Semi standard non polar	33892256
Gibberellin A37 glucosyl ester,1TMS,isomer #4	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[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	3821.6	Semi standard non polar	33892256
Gibberellin A37 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)OC1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	3866.1	Semi standard non polar	33892256
Gibberellin A37 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)OC1)[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	3777.4	Semi standard non polar	33892256
Gibberellin A37 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)OC1)[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	3791.5	Semi standard non polar	33892256
Gibberellin A37 glucosyl ester,2TMS,isomer #2	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[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	3762.0	Semi standard non polar	33892256
Gibberellin A37 glucosyl ester,2TMS,isomer #3	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[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	3778.5	Semi standard non polar	33892256
Gibberellin A37 glucosyl ester,2TMS,isomer #4	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[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	3757.1	Semi standard non polar	33892256
Gibberellin A37 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)OC1)[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	3796.8	Semi standard non polar	33892256
Gibberellin A37 glucosyl ester,2TMS,isomer #6	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[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	3772.2	Semi standard non polar	33892256
Gibberellin A37 glucosyl ester,2TMS,isomer #7	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[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	3766.3	Semi standard non polar	33892256
Gibberellin A37 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)OC1)[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	3815.9	Semi standard non polar	33892256
Gibberellin A37 glucosyl ester,2TMS,isomer #9	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[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	3794.6	Semi standard non polar	33892256
Gibberellin A37 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)OC1)[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	3749.1	Semi standard non polar	33892256
Gibberellin A37 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)OC1)[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	3791.1	Semi standard non polar	33892256
Gibberellin A37 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)OC1)[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	3756.2	Semi standard non polar	33892256
Gibberellin A37 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)OC1)[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	3743.0	Semi standard non polar	33892256
Gibberellin A37 glucosyl ester,3TMS,isomer #4	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[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	3735.7	Semi standard non polar	33892256
Gibberellin A37 glucosyl ester,3TMS,isomer #5	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[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	3731.7	Semi standard non polar	33892256
Gibberellin A37 glucosyl ester,3TMS,isomer #6	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[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	3737.0	Semi standard non polar	33892256
Gibberellin A37 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)OC1)[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	3774.5	Semi standard non polar	33892256
Gibberellin A37 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)OC1)[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	3762.5	Semi standard non polar	33892256
Gibberellin A37 glucosyl ester,3TMS,isomer #9	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[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	3745.5	Semi standard non polar	33892256
Gibberellin A37 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)OC1)[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	3737.0	Semi standard non polar	33892256
Gibberellin A37 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)OC1)[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	3729.8	Semi standard non polar	33892256
Gibberellin A37 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)OC1)[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	3738.3	Semi standard non polar	33892256
Gibberellin A37 glucosyl ester,4TMS,isomer #4	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[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	3730.4	Semi standard non polar	33892256
Gibberellin A37 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)OC1)[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	3755.1	Semi standard non polar	33892256
Gibberellin A37 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)OC1)[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	3723.5	Semi standard non polar	33892256
Gibberellin A37 glucosyl ester,1TBDMS,isomer #1	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[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	4038.4	Semi standard non polar	33892256
Gibberellin A37 glucosyl ester,1TBDMS,isomer #2	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[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	4036.9	Semi standard non polar	33892256
Gibberellin A37 glucosyl ester,1TBDMS,isomer #3	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[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	4059.9	Semi standard non polar	33892256
Gibberellin A37 glucosyl ester,1TBDMS,isomer #4	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[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	4029.5	Semi standard non polar	33892256
Gibberellin A37 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)OC1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	4066.3	Semi standard non polar	33892256
Gibberellin A37 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)OC1)[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	4214.4	Semi standard non polar	33892256
Gibberellin A37 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)OC1)[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	4213.1	Semi standard non polar	33892256
Gibberellin A37 glucosyl ester,2TBDMS,isomer #2	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[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	4206.3	Semi standard non polar	33892256
Gibberellin A37 glucosyl ester,2TBDMS,isomer #3	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[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	4214.2	Semi standard non polar	33892256
Gibberellin A37 glucosyl ester,2TBDMS,isomer #4	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[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	4199.9	Semi standard non polar	33892256
Gibberellin A37 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)OC1)[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	4218.9	Semi standard non polar	33892256
Gibberellin A37 glucosyl ester,2TBDMS,isomer #6	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[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	4192.6	Semi standard non polar	33892256
Gibberellin A37 glucosyl ester,2TBDMS,isomer #7	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[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	4190.9	Semi standard non polar	33892256
Gibberellin A37 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)OC1)[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	4240.6	Semi standard non polar	33892256
Gibberellin A37 glucosyl ester,2TBDMS,isomer #9	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[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	4202.8	Semi standard non polar	33892256
Gibberellin A37 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)OC1)[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	4387.4	Semi standard non polar	33892256
Gibberellin A37 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)OC1)[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	4377.1	Semi standard non polar	33892256
Gibberellin A37 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)OC1)[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	4395.1	Semi standard non polar	33892256
Gibberellin A37 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)OC1)[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	4382.8	Semi standard non polar	33892256
Gibberellin A37 glucosyl ester,3TBDMS,isomer #4	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[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	4375.4	Semi standard non polar	33892256
Gibberellin A37 glucosyl ester,3TBDMS,isomer #5	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[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	4377.9	Semi standard non polar	33892256
Gibberellin A37 glucosyl ester,3TBDMS,isomer #6	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[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	4374.4	Semi standard non polar	33892256
Gibberellin A37 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)OC1)[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	4372.6	Semi standard non polar	33892256
Gibberellin A37 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)OC1)[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	4370.3	Semi standard non polar	33892256
Gibberellin A37 glucosyl ester,3TBDMS,isomer #9	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[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	4348.2	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 A37 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 A37 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 A37 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 A37 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 A37 glucosyl ester GC-MS ("Gibberellin A37 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 A37 glucosyl ester 10V, Negative-QTOF	splash10-0a4i-0101090000-e9b0dc5242ddddd054b9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A37 glucosyl ester 20V, Negative-QTOF	splash10-0a4i-4003950000-cb37c6938bbed5f05c0a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A37 glucosyl ester 40V, Negative-QTOF	splash10-0aou-9122400000-ccfb588384051c85816b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A37 glucosyl ester 10V, Positive-QTOF	splash10-0a4i-0003290000-f82c0ae9ff03e503b4d7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A37 glucosyl ester 20V, Positive-QTOF	splash10-0bvl-0109640000-eb23bddc75a83184f146	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A37 glucosyl ester 40V, Positive-QTOF	splash10-0a4i-8709510000-ca5d4ce0327ae8aa6469	2021-09-22	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

FDB018002

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

156908048

PDB ID

Not Available

ChEBI ID

191652

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 A37 glucosyl ester (HMDB0038611)

MOL for HMDB0038611 (Gibberellin A37 glucosyl ester)

3D MOL for HMDB0038611 (Gibberellin A37 glucosyl ester)

3D SDF for HMDB0038611 (Gibberellin A37 glucosyl ester)

3D-SDF for HMDB0038611 (Gibberellin A37 glucosyl ester)

PDB for HMDB0038611 (Gibberellin A37 glucosyl ester)

3D PDB for HMDB0038611 (Gibberellin A37 glucosyl ester)

SMILES for HMDB0038611 (Gibberellin A37 glucosyl ester)

INCHI for HMDB0038611 (Gibberellin A37 glucosyl ester)

Structure for HMDB0038611 (Gibberellin A37 glucosyl ester)

3D Structure for HMDB0038611 (Gibberellin A37 glucosyl ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra