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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:04:36 UTC

Update Date

2022-03-07 02:55:06 UTC

HMDB ID

HMDB0036894

Secondary Accession Numbers

HMDB36894

Metabolite Identification

Common Name

Gibberellin A64

Description

Gibberellin A64 (GA64) 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 A64 is found in fats and oils. Gibberellin A64 is isolated from seeds of Helianthus annuus (sunflower).

Structure

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

  Mrv1652307232019152D          

 27 31  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  0  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  2  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
    1.7564   -0.6715    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
  7 27  1  1  0  0  0
M  END

HMDB0036894
     RDKit          3D
Gibberellin A64
 51 55  0  0  0  0  0  0  0  0999 V2000
    4.3853   -0.0021   -1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123    0.2183   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845   -0.0145    1.0080 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8819   -1.4670    1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328   -1.8318    1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856   -0.9668    0.2338 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8138   -0.9477    0.3947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3784   -2.1450   -0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7426   -1.8067   -0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3954   -0.6713   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5966    0.6170   -0.2710 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1189    1.5759   -1.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6387    1.1425    1.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9844    2.2950    1.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2419    0.1669    2.0575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104   -0.8313    1.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499    0.2673   -0.4954 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1945    1.2835    0.0822 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0281    2.4621   -0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810    2.6046   -1.9563 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743    3.5235   -0.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752    0.4655    0.1959 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9191    0.7766    1.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172    0.7384   -0.9588 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5890    0.0725   -2.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3227   -0.3840   -0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3695    0.2036   -2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602    0.3451    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3429   -1.7781    2.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4750   -2.0357    0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3750   -2.8795    0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0869   -1.8783    2.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8629   -1.3770   -0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676   -3.0629    0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7104   -2.3053   -1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7115   -1.5780   -2.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3750   -2.7020   -0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3490   -0.4528   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6754   -0.9935    0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2441    1.4345   -1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9121    2.6338   -1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7282    1.3011   -2.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8109   -1.8121    2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5250   -0.7290    2.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9081   -0.0269   -1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5645    1.6391    1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373    4.0559    0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.4744    2.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.8691    1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1318    1.8187   -1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202    0.6944   -2.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 11 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 24  2  1  0
 23  3  1  0
 22  6  1  0
 16  7  1  0
 17  7  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  1
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  6
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 12 40  1  0
 12 41  1  0
 12 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  6
 18 46  1  1
 21 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  6
 25 51  1  0
M  END

  Mrv1652307232019152D          

 27 31  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  0  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  2  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
    1.7564   -0.6715    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
  7 27  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0036894

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@@H]3C[C@]1([C@H](O)C3=C)[C@@H](C(O)=O)[C@@]1([H])[C@@]22CCC[C@@]1(C)C(=O)OC2

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O5/c1-10-11-4-5-12-19-7-3-6-18(2,17(24)25-9-19)14(19)13(16(22)23)20(12,8-11)15(10)21/h11-15,21H,1,3-9H2,2H3,(H,22,23)/t11-,12+,13-,14-,15-,18-,19-,20-/m1/s1

> <INCHI_KEY>
MJFVMFNFTCKAEV-UJDYUOFOSA-N

> <FORMULA>
C20H26O5

> <MOLECULAR_WEIGHT>
346.4174

> <EXACT_MASS>
346.178023942

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.20553186684777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,5R,7R,8R,9S,10S,11R)-7-hydroxy-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>
2.14

> <JCHEM_LOGP>
1.8948029736666672

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.14106402682394

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.337267372520261

> <JCHEM_PKA_STRONGEST_BASIC>
-3.186464290693702

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
88.64649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5R,7R,8R,9S,10S,11R)-7-hydroxy-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

$$$$

HMDB0036894
     RDKit          3D
Gibberellin A64
 51 55  0  0  0  0  0  0  0  0999 V2000
    4.3853   -0.0021   -1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123    0.2183   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845   -0.0145    1.0080 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8819   -1.4670    1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328   -1.8318    1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856   -0.9668    0.2338 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8138   -0.9477    0.3947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3784   -2.1450   -0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7426   -1.8067   -0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3954   -0.6713   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5966    0.6170   -0.2710 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1189    1.5759   -1.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6387    1.1425    1.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9844    2.2950    1.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2419    0.1669    2.0575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104   -0.8313    1.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499    0.2673   -0.4954 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1945    1.2835    0.0822 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0281    2.4621   -0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810    2.6046   -1.9563 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743    3.5235   -0.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752    0.4655    0.1959 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9191    0.7766    1.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172    0.7384   -0.9588 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5890    0.0725   -2.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3227   -0.3840   -0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3695    0.2036   -2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602    0.3451    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3429   -1.7781    2.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4750   -2.0357    0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3750   -2.8795    0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0869   -1.8783    2.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8629   -1.3770   -0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676   -3.0629    0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7104   -2.3053   -1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7115   -1.5780   -2.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3750   -2.7020   -0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3490   -0.4528   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6754   -0.9935    0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2441    1.4345   -1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9121    2.6338   -1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7282    1.3011   -2.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8109   -1.8121    2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5250   -0.7290    2.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9081   -0.0269   -1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5645    1.6391    1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373    4.0559    0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.4744    2.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.8691    1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1318    1.8187   -1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202    0.6944   -2.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 11 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 24  2  1  0
 23  3  1  0
 22  6  1  0
 16  7  1  0
 17  7  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  1
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  6
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 12 40  1  0
 12 41  1  0
 12 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  6
 18 46  1  1
 21 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  6
 25 51  1  0
M  END

HEADER    PROTEIN                                 23-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-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       3.279  -1.254   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   27                                                  
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    7                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

COMPND    HMDB0036894
HETATM    1  C1  UNL     1       4.385  -0.002  -1.165  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.312   0.218  -0.458  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.185  -0.015   1.008  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.882  -1.467   1.192  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.433  -1.832   1.162  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.686  -0.967   0.234  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.814  -0.948   0.395  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.378  -2.145  -0.374  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.743  -1.807  -0.939  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.395  -0.671  -0.225  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.597   0.617  -0.271  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.119   1.576  -1.273  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.639   1.142   1.145  1.00  0.00           C  
HETATM   14  O1  UNL     1      -2.984   2.295   1.433  1.00  0.00           O  
HETATM   15  O2  UNL     1      -2.242   0.167   2.058  1.00  0.00           O  
HETATM   16  C14 UNL     1      -1.310  -0.831   1.777  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.150   0.267  -0.495  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.195   1.283   0.082  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.028   2.462  -0.793  1.00  0.00           C  
HETATM   20  O3  UNL     1      -0.381   2.605  -1.956  1.00  0.00           O  
HETATM   21  O4  UNL     1       0.774   3.523  -0.266  1.00  0.00           O  
HETATM   22  C18 UNL     1       1.075   0.465   0.196  1.00  0.00           C  
HETATM   23  C19 UNL     1       1.919   0.777   1.383  1.00  0.00           C  
HETATM   24  C20 UNL     1       2.017   0.738  -0.959  1.00  0.00           C  
HETATM   25  O5  UNL     1       1.589   0.073  -2.103  1.00  0.00           O  
HETATM   26  H1  UNL     1       5.323  -0.384  -0.773  1.00  0.00           H  
HETATM   27  H2  UNL     1       4.369   0.204  -2.234  1.00  0.00           H  
HETATM   28  H3  UNL     1       4.060   0.345   1.565  1.00  0.00           H  
HETATM   29  H4  UNL     1       3.343  -1.778   2.167  1.00  0.00           H  
HETATM   30  H5  UNL     1       3.475  -2.036   0.419  1.00  0.00           H  
HETATM   31  H6  UNL     1       1.375  -2.879   0.785  1.00  0.00           H  
HETATM   32  H7  UNL     1       1.087  -1.878   2.206  1.00  0.00           H  
HETATM   33  H8  UNL     1       0.863  -1.377  -0.808  1.00  0.00           H  
HETATM   34  H9  UNL     1      -1.368  -3.063   0.223  1.00  0.00           H  
HETATM   35  H10 UNL     1      -0.710  -2.305  -1.246  1.00  0.00           H  
HETATM   36  H11 UNL     1      -2.712  -1.578  -2.020  1.00  0.00           H  
HETATM   37  H12 UNL     1      -3.375  -2.702  -0.791  1.00  0.00           H  
HETATM   38  H13 UNL     1      -4.349  -0.453  -0.755  1.00  0.00           H  
HETATM   39  H14 UNL     1      -3.675  -0.994   0.785  1.00  0.00           H  
HETATM   40  H15 UNL     1      -4.244   1.434  -1.395  1.00  0.00           H  
HETATM   41  H16 UNL     1      -2.912   2.634  -1.007  1.00  0.00           H  
HETATM   42  H17 UNL     1      -2.728   1.301  -2.273  1.00  0.00           H  
HETATM   43  H18 UNL     1      -1.811  -1.812   2.041  1.00  0.00           H  
HETATM   44  H19 UNL     1      -0.525  -0.729   2.569  1.00  0.00           H  
HETATM   45  H20 UNL     1      -0.908  -0.027  -1.516  1.00  0.00           H  
HETATM   46  H21 UNL     1      -0.564   1.639   1.042  1.00  0.00           H  
HETATM   47  H22 UNL     1       0.337   4.056   0.486  1.00  0.00           H  
HETATM   48  H23 UNL     1       1.525   0.474   2.355  1.00  0.00           H  
HETATM   49  H24 UNL     1       2.134   1.869   1.373  1.00  0.00           H  
HETATM   50  H25 UNL     1       2.132   1.819  -1.110  1.00  0.00           H  
HETATM   51  H26 UNL     1       1.520   0.694  -2.876  1.00  0.00           H  
CONECT    1    2    2   26   27
CONECT    2    3   24
CONECT    3    4   23   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7   22   33
CONECT    7    8   16   17
CONECT    8    9   34   35
CONECT    9   10   36   37
CONECT   10   11   38   39
CONECT   11   12   13   17
CONECT   12   40   41   42
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   43   44
CONECT   17   18   45
CONECT   18   19   22   46
CONECT   19   20   20   21
CONECT   21   47
CONECT   22   23   24
CONECT   23   48   49
CONECT   24   25   50
CONECT   25   51
END

HMDB0036894
     RDKit          3D
Gibberellin A64
 51 55  0  0  0  0  0  0  0  0999 V2000
    4.3853   -0.0021   -1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123    0.2183   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845   -0.0145    1.0080 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8819   -1.4670    1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328   -1.8318    1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856   -0.9668    0.2338 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8138   -0.9477    0.3947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3784   -2.1450   -0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7426   -1.8067   -0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3954   -0.6713   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5966    0.6170   -0.2710 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1189    1.5759   -1.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6387    1.1425    1.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9844    2.2950    1.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2419    0.1669    2.0575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104   -0.8313    1.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499    0.2673   -0.4954 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1945    1.2835    0.0822 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0281    2.4621   -0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810    2.6046   -1.9563 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743    3.5235   -0.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752    0.4655    0.1959 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9191    0.7766    1.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172    0.7384   -0.9588 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5890    0.0725   -2.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3227   -0.3840   -0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3695    0.2036   -2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602    0.3451    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3429   -1.7781    2.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4750   -2.0357    0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3750   -2.8795    0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0869   -1.8783    2.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8629   -1.3770   -0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676   -3.0629    0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7104   -2.3053   -1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7115   -1.5780   -2.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3750   -2.7020   -0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3490   -0.4528   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6754   -0.9935    0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2441    1.4345   -1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9121    2.6338   -1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7282    1.3011   -2.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8109   -1.8121    2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5250   -0.7290    2.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9081   -0.0269   -1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5645    1.6391    1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373    4.0559    0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.4744    2.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.8691    1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1318    1.8187   -1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202    0.6944   -2.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 11 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 24  2  1  0
 23  3  1  0
 22  6  1  0
 16  7  1  0
 17  7  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  1
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  6
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 12 40  1  0
 12 41  1  0
 12 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  6
 18 46  1  1
 21 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  6
 25 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
GA64	HMDB
Gibberellin A64	HMDB

Chemical Formula

C₂₀H₂₆O₅

Average Molecular Weight

346.4174

Monoisotopic Molecular Weight

346.178023942

IUPAC Name

(1R,2S,5R,7R,8R,9S,10S,11R)-7-hydroxy-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,2S,5R,7R,8R,9S,10S,11R)-7-hydroxy-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

73208-09-0

SMILES

[H][C@@]12CC[C@@H]3C[C@]1([C@H](O)C3=C)[C@@H](C(O)=O)[C@@]1([H])[C@@]22CCC[C@@]1(C)C(=O)OC2

InChI Identifier

InChI=1S/C20H26O5/c1-10-11-4-5-12-19-7-3-6-18(2,17(24)25-9-19)14(19)13(16(22)23)20(12,8-11)15(10)21/h11-15,21H,1,3-9H2,2H3,(H,22,23)/t11-,12+,13-,14-,15-,18-,19-,20-/m1/s1

InChI Key

MJFVMFNFTCKAEV-UJDYUOFOSA-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
Carboxylic acid ester
Secondary alcohol
Lactone
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Source

Exogenous

Exogenous (HMDB: HMDB0036894)

Food

Herb and spice

Oilseed crop

Sunflower (FooDB: FOOD00086)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Endogenous (HMDB: HMDB0036894)

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	0.53 g/L	ALOGPS
logP	2.14	ALOGPS
logP	1.89	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	4.34	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	88.65 m³·mol⁻¹	ChemAxon
Polarizability	36.21 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
DeepCCS	[M-2H]-	220.168	30932474
DeepCCS	[M+Na]+	195.098	30932474
AllCCS	[M+H]+	181.2	32859911
AllCCS	[M+H-H2O]+	178.4	32859911
AllCCS	[M+NH4]+	183.7	32859911
AllCCS	[M+Na]+	184.4	32859911
AllCCS	[M-H]-	185.7	32859911
AllCCS	[M+Na-2H]-	185.4	32859911
AllCCS	[M+HCOO]-	185.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gibberellin A64	[H][C@@]12CC[C@@H]3C[C@]1([C@H](O)C3=C)[C@@H](C(O)=O)[C@@]1([H])[C@@]22CCC[C@@]1(C)C(=O)OC2	3940.9	Standard polar	33892256
Gibberellin A64	[H][C@@]12CC[C@@H]3C[C@]1([C@H](O)C3=C)[C@@H](C(O)=O)[C@@]1([H])[C@@]22CCC[C@@]1(C)C(=O)OC2	2682.6	Standard non polar	33892256
Gibberellin A64	[H][C@@]12CC[C@@H]3C[C@]1([C@H](O)C3=C)[C@@H](C(O)=O)[C@@]1([H])[C@@]22CCC[C@@]1(C)C(=O)OC2	3102.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gibberellin A64,1TMS,isomer #1	C=C1[C@@H]2CC[C@H]3[C@@]45CCC[C@@](C)(C(=O)OC4)[C@H]5[C@H](C(=O)O)[C@]3(C2)[C@@H]1O[Si](C)(C)C	2848.9	Semi standard non polar	33892256
Gibberellin A64,1TMS,isomer #2	C=C1[C@@H]2CC[C@H]3[C@@]45CCC[C@@](C)(C(=O)OC4)[C@H]5[C@H](C(=O)O[Si](C)(C)C)[C@]3(C2)[C@@H]1O	2767.5	Semi standard non polar	33892256
Gibberellin A64,2TMS,isomer #1	C=C1[C@@H]2CC[C@H]3[C@@]45CCC[C@@](C)(C(=O)OC4)[C@H]5[C@H](C(=O)O[Si](C)(C)C)[C@]3(C2)[C@@H]1O[Si](C)(C)C	2785.1	Semi standard non polar	33892256
Gibberellin A64,1TBDMS,isomer #1	C=C1[C@@H]2CC[C@H]3[C@@]45CCC[C@@](C)(C(=O)OC4)[C@H]5[C@H](C(=O)O)[C@]3(C2)[C@@H]1O[Si](C)(C)C(C)(C)C	3082.2	Semi standard non polar	33892256
Gibberellin A64,1TBDMS,isomer #2	C=C1[C@@H]2CC[C@H]3[C@@]45CCC[C@@](C)(C(=O)OC4)[C@H]5[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@]3(C2)[C@@H]1O	3011.8	Semi standard non polar	33892256
Gibberellin A64,2TBDMS,isomer #1	C=C1[C@@H]2CC[C@H]3[C@@]45CCC[C@@](C)(C(=O)OC4)[C@H]5[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@]3(C2)[C@@H]1O[Si](C)(C)C(C)(C)C	3251.9	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 A64 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 A64 10V, Positive-QTOF	splash10-0002-0009000000-04a8446e8df9492a0080	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A64 20V, Positive-QTOF	splash10-0002-0039000000-7d7932639f0acbff02b3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A64 40V, Positive-QTOF	splash10-00ke-0249000000-5170592fb6bc1d6b9f7b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A64 10V, Negative-QTOF	splash10-0002-0009000000-832de73587d391ac4226	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A64 20V, Negative-QTOF	splash10-0002-0009000000-7078c7274e44f0b4e4a2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A64 40V, Negative-QTOF	splash10-0fr2-1119000000-069a24f5597df7ce0f84	2021-09-22	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

FDB015854

KNApSAcK ID

C00000064

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Gibberellin A64 (HMDB0036894)

MOL for HMDB0036894 (Gibberellin A64)

3D MOL for HMDB0036894 (Gibberellin A64)

3D SDF for HMDB0036894 (Gibberellin A64)

3D-SDF for HMDB0036894 (Gibberellin A64)

PDB for HMDB0036894 (Gibberellin A64)

3D PDB for HMDB0036894 (Gibberellin A64)

SMILES for HMDB0036894 (Gibberellin A64)

INCHI for HMDB0036894 (Gibberellin A64)

Structure for HMDB0036894 (Gibberellin A64)

3D Structure for HMDB0036894 (Gibberellin A64)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra