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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:20:52 UTC

Update Date

2022-03-07 02:55:11 UTC

HMDB ID

HMDB0037103

Secondary Accession Numbers

HMDB37103

Metabolite Identification

Common Name

Gibberellin A124

Description

Gibberellin A124 (GA124) belongs to the class of organic compounds known as C19-gibberellin 6-carboxylic acids. These are C19-gibberellins with a carboxyl group at the 6-position. Gibberellin A124 is found in fruits and is a constituent of strawberry (Fragaria x ananassa).

Structure

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


  Mrv1652307212020552D          

 28 32  0  0  1  0            999 V2000
    0.1402   -0.5225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0859    0.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766    1.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1398    1.9203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1453    0.8157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8605    1.5185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4436    0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954    0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    0.1410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7874    0.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144    0.0329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957   -1.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030   -1.4775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553   -1.9203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0727    0.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0727   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3656   -1.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430   -1.0887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584   -0.6856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3584    0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6461    0.5538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6461   -0.2694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6523    1.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7360    0.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444    1.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1052    0.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352    1.9931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891    2.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9  2  1  6  0  0  0
  6  2  1  6  0  0  0
  8 10  2  0  0  0  0
  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
 12 14  1  0  0  0  0
 15 16  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 15  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
  6 27  1  0  0  0  0
  4 28  1  6  0  0  0
M  END

HMDB0037103
     RDKit          3D
Gibberellin A124
 52 56  0  0  0  0  0  0  0  0999 V2000
    4.0579   -1.0670    0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0244   -0.2788    0.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3609    0.5652   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388    0.5233    0.4537 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1929    0.9876    1.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634   -0.0444    2.2480 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0394    0.3783    3.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562   -1.2770    2.6282 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7040   -0.9245    3.7501 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219   -1.7107    1.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5029   -0.8992    0.3227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8835   -0.7548   -0.3087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2319   -1.9840   -1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363   -1.7072   -1.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5731   -0.5149   -2.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8926    0.7064   -1.9438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7874    1.6670   -3.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7877    1.2341   -0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4160    2.2985   -1.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9140    0.4944    0.2588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333   -0.4307    0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5851    0.3897   -1.2977 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0231    1.3596   -0.3397 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4812    2.6228   -0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6330    2.8805   -2.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8315    3.6326    0.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926   -1.2186   -0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4307   -1.6144    1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4588    0.0577   -1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    1.5434   -0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    1.9510    1.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3485    0.9959    2.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2742   -0.3601    3.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1535   -2.0757    2.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2516   -0.7754    3.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5368   -1.8075    1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913   -2.7842    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -1.4525   -0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5888   -2.1529   -1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3081   -2.8311   -0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4072   -1.7336   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8420   -2.5906   -2.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5853   -0.2395   -2.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0054   -0.7780   -3.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9488    2.7238   -2.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6498    1.4866   -3.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9054    1.4813   -3.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5922   -0.0892    1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996   -1.3859    0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323   -0.0185   -2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8589    1.5955    0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973    3.9260    0.1624 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  1
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 16 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  6  2  1  0
 21 12  1  0
 11  4  1  0
 22 12  1  0
 23  4  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  8 34  1  1
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  6
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  6
 23 51  1  1
 26 52  1  0
M  END


  Mrv1652307212020552D          

 28 32  0  0  1  0            999 V2000
    0.1402   -0.5225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0859    0.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766    1.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1398    1.9203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1453    0.8157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8605    1.5185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4436    0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954    0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    0.1410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7874    0.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144    0.0329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957   -1.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030   -1.4775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553   -1.9203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0727    0.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0727   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3656   -1.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430   -1.0887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584   -0.6856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3584    0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6461    0.5538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6461   -0.2694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6523    1.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7360    0.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444    1.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1052    0.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352    1.9931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891    2.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9  2  1  6  0  0  0
  6  2  1  6  0  0  0
  8 10  2  0  0  0  0
  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
 12 14  1  0  0  0  0
 15 16  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 15  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
  6 27  1  0  0  0  0
  4 28  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0037103

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12C[C@H](O)[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@@]22CCC[C@@]1(C)C(=O)OC2

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O6/c1-10-7-19-8-20(10,25)12(21)6-11(19)18-5-3-4-17(2,16(24)26-9-18)14(18)13(19)15(22)23/h11-14,21,25H,1,3-9H2,2H3,(H,22,23)/t11-,12-,13+,14+,17+,18+,19-,20-/m0/s1

> <INCHI_KEY>
RJLDWXDBZIDMEF-ARCJWRNYSA-N

> <FORMULA>
C20H26O6

> <MOLECULAR_WEIGHT>
362.4168

> <EXACT_MASS>
362.172938564

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
37.206828322224794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,4S,5S,8S,9S,10S,11R)-4,5-dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1^{5,8}.0^{1,10}.0^{2,8}]octadecane-9-carboxylic acid

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
0.735503208666666

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.20247064763091

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.246729729798413

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2685389666910236

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
90.17459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5S,8S,9S,10S,11R)-4,5-dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1^{5,8}.0^{1,10}.0^{2,8}]octadecane-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037103
     RDKit          3D
Gibberellin A124
 52 56  0  0  0  0  0  0  0  0999 V2000
    4.0579   -1.0670    0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0244   -0.2788    0.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3609    0.5652   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388    0.5233    0.4537 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1929    0.9876    1.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634   -0.0444    2.2480 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0394    0.3783    3.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562   -1.2770    2.6282 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7040   -0.9245    3.7501 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219   -1.7107    1.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5029   -0.8992    0.3227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8835   -0.7548   -0.3087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2319   -1.9840   -1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363   -1.7072   -1.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5731   -0.5149   -2.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8926    0.7064   -1.9438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7874    1.6670   -3.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7877    1.2341   -0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4160    2.2985   -1.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9140    0.4944    0.2588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333   -0.4307    0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5851    0.3897   -1.2977 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0231    1.3596   -0.3397 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4812    2.6228   -0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6330    2.8805   -2.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8315    3.6326    0.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926   -1.2186   -0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4307   -1.6144    1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4588    0.0577   -1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    1.5434   -0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    1.9510    1.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3485    0.9959    2.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2742   -0.3601    3.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1535   -2.0757    2.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2516   -0.7754    3.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5368   -1.8075    1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913   -2.7842    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -1.4525   -0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5888   -2.1529   -1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3081   -2.8311   -0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4072   -1.7336   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8420   -2.5906   -2.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5853   -0.2395   -2.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0054   -0.7780   -3.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9488    2.7238   -2.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6498    1.4866   -3.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9054    1.4813   -3.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5922   -0.0892    1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996   -1.3859    0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323   -0.0185   -2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8589    1.5955    0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973    3.9260    0.1624 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  1
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 16 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  6  2  1  0
 21 12  1  0
 11  4  1  0
 22 12  1  0
 23  4  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  8 34  1  1
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  6
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  6
 23 51  1  1
 26 52  1  0
M  END

HEADER    PROTEIN                                 21-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUL-20         0                                  
HETATM    1  C   UNK     0       0.262  -0.975   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.027   1.818   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.703   3.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.128   3.585   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.271   1.523   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.473   2.834   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.695   0.171   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.725   1.315   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.157   0.263   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.203   0.883   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0      -0.214   0.061   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0       0.739  -2.439   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.246  -2.758   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.290  -3.585   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.869   1.040   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.869  -0.499   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.549  -2.813   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0      -1.200  -2.032   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0      -2.536  -1.280   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.536   1.811   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.206   1.034   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.206  -0.503   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.218   2.887   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.241   0.275   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.256   2.890   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.063   0.366   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.732   3.720   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.220   5.122   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   28                                                  
CONECT    5    3    9   11   21                                             
CONECT    6    4    8    2   27                                             
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   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   16   20                                                       
CONECT   16   15   19                                                       
CONECT   17   19                                                            
CONECT   18   22                                                            
CONECT   19   22   24   16   17                                             
CONECT   20   21   15                                                       
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    6                                                            
CONECT   28    4                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   64    0
END

COMPND    HMDB0037103
HETATM    1  C1  UNL     1       4.058  -1.067   0.859  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.024  -0.279   0.981  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.361   0.565  -0.091  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.939   0.523   0.454  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.193   0.988   1.850  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.263  -0.044   2.248  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.039   0.378   3.287  1.00  0.00           O  
HETATM    8  C7  UNL     1       1.456  -1.277   2.628  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.704  -0.924   3.750  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.522  -1.711   1.551  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.503  -0.899   0.323  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.884  -0.755  -0.309  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.232  -1.984  -1.112  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.636  -1.707  -1.660  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.573  -0.515  -2.514  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.893   0.706  -1.944  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.787   1.667  -3.124  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.788   1.234  -0.895  1.00  0.00           C  
HETATM   19  O3  UNL     1      -3.416   2.299  -1.017  1.00  0.00           O  
HETATM   20  O4  UNL     1      -2.914   0.494   0.259  1.00  0.00           O  
HETATM   21  C17 UNL     1      -1.933  -0.431   0.681  1.00  0.00           C  
HETATM   22  C18 UNL     1      -0.585   0.390  -1.298  1.00  0.00           C  
HETATM   23  C19 UNL     1      -0.023   1.360  -0.340  1.00  0.00           C  
HETATM   24  C20 UNL     1       0.481   2.623  -0.796  1.00  0.00           C  
HETATM   25  O5  UNL     1       0.633   2.881  -2.001  1.00  0.00           O  
HETATM   26  O6  UNL     1       0.832   3.633   0.075  1.00  0.00           O  
HETATM   27  H1  UNL     1       4.593  -1.219  -0.076  1.00  0.00           H  
HETATM   28  H2  UNL     1       4.431  -1.614   1.710  1.00  0.00           H  
HETATM   29  H3  UNL     1       2.459   0.058  -1.053  1.00  0.00           H  
HETATM   30  H4  UNL     1       2.825   1.543  -0.012  1.00  0.00           H  
HETATM   31  H5  UNL     1       1.737   1.951   1.791  1.00  0.00           H  
HETATM   32  H6  UNL     1       0.349   0.996   2.529  1.00  0.00           H  
HETATM   33  H7  UNL     1       3.274  -0.360   3.883  1.00  0.00           H  
HETATM   34  H8  UNL     1       2.154  -2.076   2.964  1.00  0.00           H  
HETATM   35  H9  UNL     1      -0.252  -0.775   3.541  1.00  0.00           H  
HETATM   36  H10 UNL     1      -0.537  -1.808   1.937  1.00  0.00           H  
HETATM   37  H11 UNL     1       0.791  -2.784   1.312  1.00  0.00           H  
HETATM   38  H12 UNL     1       1.094  -1.453  -0.469  1.00  0.00           H  
HETATM   39  H13 UNL     1      -0.589  -2.153  -1.974  1.00  0.00           H  
HETATM   40  H14 UNL     1      -1.308  -2.831  -0.412  1.00  0.00           H  
HETATM   41  H15 UNL     1      -3.407  -1.734  -0.893  1.00  0.00           H  
HETATM   42  H16 UNL     1      -2.842  -2.591  -2.334  1.00  0.00           H  
HETATM   43  H17 UNL     1      -3.585  -0.239  -2.857  1.00  0.00           H  
HETATM   44  H18 UNL     1      -2.005  -0.778  -3.452  1.00  0.00           H  
HETATM   45  H19 UNL     1      -1.949   2.724  -2.826  1.00  0.00           H  
HETATM   46  H20 UNL     1      -2.650   1.487  -3.843  1.00  0.00           H  
HETATM   47  H21 UNL     1      -0.905   1.481  -3.746  1.00  0.00           H  
HETATM   48  H22 UNL     1      -1.592  -0.089   1.667  1.00  0.00           H  
HETATM   49  H23 UNL     1      -2.500  -1.386   0.895  1.00  0.00           H  
HETATM   50  H24 UNL     1       0.132  -0.019  -2.027  1.00  0.00           H  
HETATM   51  H25 UNL     1      -0.859   1.595   0.396  1.00  0.00           H  
HETATM   52  H26 UNL     1       1.797   3.926   0.162  1.00  0.00           H  
CONECT    1    2    2   27   28
CONECT    2    3    6
CONECT    3    4   29   30
CONECT    4    5   11   23
CONECT    5    6   31   32
CONECT    6    7    8
CONECT    7   33
CONECT    8    9   10   34
CONECT    9   35
CONECT   10   11   36   37
CONECT   11   12   38
CONECT   12   13   21   22
CONECT   13   14   39   40
CONECT   14   15   41   42
CONECT   15   16   43   44
CONECT   16   17   18   22
CONECT   17   45   46   47
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   48   49
CONECT   22   23   50
CONECT   23   24   51
CONECT   24   25   25   26
CONECT   26   52
END

HMDB0037103
     RDKit          3D
Gibberellin A124
 52 56  0  0  0  0  0  0  0  0999 V2000
    4.0579   -1.0670    0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0244   -0.2788    0.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3609    0.5652   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388    0.5233    0.4537 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1929    0.9876    1.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634   -0.0444    2.2480 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0394    0.3783    3.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562   -1.2770    2.6282 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7040   -0.9245    3.7501 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219   -1.7107    1.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5029   -0.8992    0.3227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8835   -0.7548   -0.3087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2319   -1.9840   -1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363   -1.7072   -1.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5731   -0.5149   -2.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8926    0.7064   -1.9438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7874    1.6670   -3.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7877    1.2341   -0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4160    2.2985   -1.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9140    0.4944    0.2588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333   -0.4307    0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5851    0.3897   -1.2977 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0231    1.3596   -0.3397 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4812    2.6228   -0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6330    2.8805   -2.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8315    3.6326    0.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926   -1.2186   -0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4307   -1.6144    1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4588    0.0577   -1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    1.5434   -0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    1.9510    1.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3485    0.9959    2.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2742   -0.3601    3.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1535   -2.0757    2.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2516   -0.7754    3.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5368   -1.8075    1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913   -2.7842    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -1.4525   -0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5888   -2.1529   -1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3081   -2.8311   -0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4072   -1.7336   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8420   -2.5906   -2.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5853   -0.2395   -2.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0054   -0.7780   -3.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9488    2.7238   -2.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6498    1.4866   -3.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9054    1.4813   -3.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5922   -0.0892    1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996   -1.3859    0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323   -0.0185   -2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8589    1.5955    0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973    3.9260    0.1624 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  1
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 16 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  6  2  1  0
 21 12  1  0
 11  4  1  0
 22 12  1  0
 23  4  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  8 34  1  1
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  6
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  6
 23 51  1  1
 26 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
GA124	HMDB
(1R,2R,4S,5S,8S,9S,10S,11R)-4,5-Dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1⁵,⁸.0¹,¹⁰.0²,⁸]octadecane-9-carboxylate	Generator
Gibberellin A124	HMDB

Chemical Formula

C₂₀H₂₆O₆

Average Molecular Weight

362.4168

Monoisotopic Molecular Weight

362.172938564

IUPAC Name

(1R,2R,4S,5S,8S,9S,10S,11R)-4,5-dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1^{5,8}.0^{1,10}.0^{2,8}]octadecane-9-carboxylic acid

Traditional Name

(1R,2R,4S,5S,8S,9S,10S,11R)-4,5-dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1^{5,8}.0^{1,10}.0^{2,8}]octadecane-9-carboxylic acid

CAS Registry Number

328058-46-4

SMILES

[H][C@@]12C[C@H](O)[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@@]22CCC[C@@]1(C)C(=O)OC2

InChI Identifier

InChI=1S/C20H26O6/c1-10-7-19-8-20(10,25)12(21)6-11(19)18-5-3-4-17(2,16(24)26-9-18)14(18)13(19)15(22)23/h11-14,21,25H,1,3-9H2,2H3,(H,22,23)/t11-,12-,13+,14+,17+,18+,19-,20-/m0/s1

InChI Key

RJLDWXDBZIDMEF-ARCJWRNYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

C19-gibberellin 6-carboxylic acids

Alternative Parents

Substituents

20-norgibberellane-6-carboxylic acid
Diterpene lactone
Delta valerolactone
Delta_valerolactone
Dicarboxylic acid or derivatives
Oxane
Cyclic alcohol
Tertiary alcohol
Lactone
1,2-diol
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0037103)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037103)

Source

Exogenous

Food

Food (HMDB: HMDB0037103)

Fruit

Berry

Strawberry (FooDB: FOOD00083)

Fruits (FooDB: FOOD00871)

Endogenous

Endogenous (HMDB: HMDB0037103)

Plant

Plant (HMDB: HMDB0037103)

Animal

Animal (HMDB: HMDB0037103)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0037103)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0037103)

Cellular process

Cell signaling (HMDB: HMDB0037103)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0037103)

Metabolic pathway

Gibberellin Biosynthesis III (Non C-3, Non C-13 Hydroxylation) (PathBank: SMP0012071)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0037103)

Nutrient

Nutrient (HMDB: HMDB0037103)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037103)

Emulsifier (HMDB: HMDB0037103)

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	2.01 g/L	ALOGPS
logP	0.52	ALOGPS
logP	0.74	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	4.25	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	90.17 m³·mol⁻¹	ChemAxon
Polarizability	37.21 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	182.34	31661259
DarkChem	[M-H]-	176.016	31661259
DeepCCS	[M-2H]-	221.171	30932474
DeepCCS	[M+Na]+	196.123	30932474
AllCCS	[M+H]+	183.3	32859911
AllCCS	[M+H-H2O]+	180.7	32859911
AllCCS	[M+NH4]+	185.7	32859911
AllCCS	[M+Na]+	186.3	32859911
AllCCS	[M-H]-	187.9	32859911
AllCCS	[M+Na-2H]-	187.7	32859911
AllCCS	[M+HCOO]-	187.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gibberellin A124	[H][C@@]12C[C@H](O)[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@@]22CCC[C@@]1(C)C(=O)OC2	3936.9	Standard polar	33892256
Gibberellin A124	[H][C@@]12C[C@H](O)[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@@]22CCC[C@@]1(C)C(=O)OC2	2882.1	Standard non polar	33892256
Gibberellin A124	[H][C@@]12C[C@H](O)[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@@]22CCC[C@@]1(C)C(=O)OC2	3257.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gibberellin A124,1TMS,isomer #1	C=C1C[C@]23C[C@@]1(O)[C@@H](O[Si](C)(C)C)C[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O	2914.1	Semi standard non polar	33892256
Gibberellin A124,1TMS,isomer #2	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C)[C@@H](O)C[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O	2922.9	Semi standard non polar	33892256
Gibberellin A124,1TMS,isomer #3	C=C1C[C@]23C[C@@]1(O)[C@@H](O)C[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C	2869.5	Semi standard non polar	33892256
Gibberellin A124,2TMS,isomer #1	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O	2896.7	Semi standard non polar	33892256
Gibberellin A124,2TMS,isomer #2	C=C1C[C@]23C[C@@]1(O)[C@@H](O[Si](C)(C)C)C[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C	2866.9	Semi standard non polar	33892256
Gibberellin A124,2TMS,isomer #3	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C)[C@@H](O)C[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C	2879.7	Semi standard non polar	33892256
Gibberellin A124,3TMS,isomer #1	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C	2855.6	Semi standard non polar	33892256
Gibberellin A124,1TBDMS,isomer #1	C=C1C[C@]23C[C@@]1(O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O	3136.9	Semi standard non polar	33892256
Gibberellin A124,1TBDMS,isomer #2	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O	3152.7	Semi standard non polar	33892256
Gibberellin A124,1TBDMS,isomer #3	C=C1C[C@]23C[C@@]1(O)[C@@H](O)C[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C	3127.5	Semi standard non polar	33892256
Gibberellin A124,2TBDMS,isomer #1	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O	3337.4	Semi standard non polar	33892256
Gibberellin A124,2TBDMS,isomer #2	C=C1C[C@]23C[C@@]1(O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C	3337.9	Semi standard non polar	33892256
Gibberellin A124,2TBDMS,isomer #3	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C	3350.1	Semi standard non polar	33892256
Gibberellin A124,3TBDMS,isomer #1	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C	3539.2	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 A124 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gbl-2109000000-e1a9b200adcb6e36755c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gibberellin A124 GC-MS (3 TMS) - 70eV, Positive	splash10-03mi-6000690000-31ca9587aa4f9a35aef0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gibberellin A124 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 A124 10V, Positive-QTOF	splash10-01ot-0009000000-d5e5dffbdfa169485b51	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A124 20V, Positive-QTOF	splash10-00kb-0339000000-af9b9dcf6d0dcdcf2b80	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A124 40V, Positive-QTOF	splash10-0udj-3974000000-7127e10bc8c31b62e78f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A124 10V, Negative-QTOF	splash10-03di-0009000000-ab29f0b5df79c3cb4a8d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A124 20V, Negative-QTOF	splash10-02t9-0019000000-f6d917dcba1ddc38e397	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A124 40V, Negative-QTOF	splash10-0fri-2269000000-4eeb003226fa54020687	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A124 10V, Positive-QTOF	splash10-03dj-0009000000-faf0e2ee1dcace6ad8e5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A124 20V, Positive-QTOF	splash10-01ot-0009000000-92be3bba32aff803e4ed	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A124 40V, Positive-QTOF	splash10-03e9-0009000000-ec73af9859dfb4a19025	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A124 10V, Negative-QTOF	splash10-03di-0009000000-13fa5d274b532949cdc9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A124 20V, Negative-QTOF	splash10-03di-0009000000-b1703a235dd009d6edbe	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A124 40V, Negative-QTOF	splash10-03dj-0019000000-5195999b84c2338c68b5	2021-09-23	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

FDB016093

KNApSAcK ID

C00017048

Chemspider ID

35014372

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101717693

PDB ID

Not Available

ChEBI ID

175652

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 A124 (HMDB0037103)

MOL for HMDB0037103 (Gibberellin A124)

3D MOL for HMDB0037103 (Gibberellin A124)

3D SDF for HMDB0037103 (Gibberellin A124)

3D-SDF for HMDB0037103 (Gibberellin A124)

PDB for HMDB0037103 (Gibberellin A124)

3D PDB for HMDB0037103 (Gibberellin A124)

SMILES for HMDB0037103 (Gibberellin A124)

INCHI for HMDB0037103 (Gibberellin A124)

Structure for HMDB0037103 (Gibberellin A124)

3D Structure for HMDB0037103 (Gibberellin A124)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra