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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:36:14 UTC

Update Date

2022-03-07 02:55:43 UTC

HMDB ID

HMDB0038314

Secondary Accession Numbers

HMDB38314

Metabolite Identification

Common Name

Gibberellin A126

Description

Gibberellin A126 (GA126) 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 A126 is found in fruits. Gibberellin A126 is a constituent of immature Prunus persica (peach) seeds.

Structure

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

  Mrv1652307212019522D          

 27 31  0  0  1  0            999 V2000
    0.1402   -0.5591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0861    0.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1399    1.8842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1453    0.7794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8608    1.4823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4440    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6203    0.1046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7879    0.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144   -0.0036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3958   -1.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032   -1.5143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5356    1.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553   -1.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433    0.5212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6433   -0.3038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6433    1.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3619    0.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3619   -0.7261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8031   -0.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0732    0.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0732   -0.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659   -1.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984    0.0230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433   -1.1253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1892    2.7077    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
  6 14  1  0  0  0  0
  1 12  1  1  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  6  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 20 21  1  6  0  0  0
 22 23  1  0  0  0  0
 17 26  1  1  0  0  0
 16  5  1  0  0  0  0
 17  1  1  0  0  0  0
  4 27  1  6  0  0  0
M  END

HMDB0038314
     RDKit          3D
Gibberellin A126
 47 51  0  0  0  0  0  0  0  0999 V2000
   -4.0899   -0.8382   -1.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9874   -0.6687   -0.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6414   -1.0977   -1.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388   -0.5400   -0.1355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5764   -0.6579    1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8883   -0.0482    0.5951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9149   -0.3497    1.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6636    1.4333    0.5623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5519    1.8676    1.8835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4803    1.8782   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4426    0.8935   -0.5200 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8976    1.1019    0.0674 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6486    2.2706   -0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609    2.1981   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7408    0.9509   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427   -0.1159    0.3736 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5547   -1.4094    0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    0.3993    1.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686    0.4124    2.7253 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9855    0.8408    1.4529 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -0.1692   -0.4673 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5945   -1.1918   -0.0183 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7346   -2.4927   -0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762   -2.6530   -1.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0710   -3.5394   -0.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0299   -0.4989   -1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1298   -1.3009   -2.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643   -2.1655   -1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741   -0.5447   -2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7268   -1.7136    1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2442   -0.0377    1.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5176    0.4463    1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6249    1.8905    0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9203    2.6300    1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888    2.7360    0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698    2.3835   -1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2971    0.8623   -1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1594    3.2050   -0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301    3.0732   -0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0947    0.5871   -1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733    1.1272    0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9311   -1.7138   -0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3664   -1.3015    1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159   -2.1823    0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626   -0.1202   -1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908   -1.3501    1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -4.4866   -0.5956 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  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  2  0
 18 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  6  2  1  0
 12 20  1  1
 11  4  1  0
 21 12  1  0
 22  4  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  6
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  6
 13 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 21 45  1  6
 22 46  1  1
 25 47  1  0
M  END

  Mrv1652307212019522D          

 27 31  0  0  1  0            999 V2000
    0.1402   -0.5591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0861    0.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1399    1.8842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1453    0.7794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8608    1.4823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4440    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6203    0.1046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7879    0.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144   -0.0036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3958   -1.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032   -1.5143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5356    1.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553   -1.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433    0.5212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6433   -0.3038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6433    1.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3619    0.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3619   -0.7261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8031   -0.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0732    0.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0732   -0.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659   -1.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984    0.0230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433   -1.1253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1892    2.7077    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
  6 14  1  0  0  0  0
  1 12  1  1  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  6  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 20 21  1  6  0  0  0
 22 23  1  0  0  0  0
 17 26  1  1  0  0  0
 16  5  1  0  0  0  0
 17  1  1  0  0  0  0
  4 27  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0038314

> <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@@]3(C)CC=C[C@@]21OC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)11(20)6-10(17)19-5-3-4-16(2,15(23)25-19)13(19)12(17)14(21)22/h3,5,10-13,20,24H,1,4,6-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1

> <INCHI_KEY>
KGTGZKSZLCTQNX-OBDJNFEBSA-N

> <FORMULA>
C19H22O6

> <MOLECULAR_WEIGHT>
346.379

> <EXACT_MASS>
346.141638428

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
34.82173129127548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,4S,5S,8S,9S,10R,11R)-4,5-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadec-13-ene-9-carboxylic acid

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
0.3509132836666674

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.201355681834446

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.163485414045144

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2705983094760986

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
86.41549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5S,8S,9S,10R,11R)-4,5-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadec-13-ene-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038314
     RDKit          3D
Gibberellin A126
 47 51  0  0  0  0  0  0  0  0999 V2000
   -4.0899   -0.8382   -1.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9874   -0.6687   -0.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6414   -1.0977   -1.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388   -0.5400   -0.1355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5764   -0.6579    1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8883   -0.0482    0.5951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9149   -0.3497    1.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6636    1.4333    0.5623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5519    1.8676    1.8835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4803    1.8782   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4426    0.8935   -0.5200 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8976    1.1019    0.0674 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6486    2.2706   -0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609    2.1981   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7408    0.9509   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427   -0.1159    0.3736 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5547   -1.4094    0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    0.3993    1.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686    0.4124    2.7253 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9855    0.8408    1.4529 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -0.1692   -0.4673 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5945   -1.1918   -0.0183 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7346   -2.4927   -0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762   -2.6530   -1.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0710   -3.5394   -0.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0299   -0.4989   -1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1298   -1.3009   -2.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643   -2.1655   -1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741   -0.5447   -2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7268   -1.7136    1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2442   -0.0377    1.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5176    0.4463    1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6249    1.8905    0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9203    2.6300    1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888    2.7360    0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698    2.3835   -1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2971    0.8623   -1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1594    3.2050   -0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301    3.0732   -0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0947    0.5871   -1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733    1.1272    0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9311   -1.7138   -0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3664   -1.3015    1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159   -2.1823    0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626   -0.1202   -1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908   -1.3501    1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -4.4866   -0.5956 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  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  2  0
 18 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  6  2  1  0
 12 20  1  1
 11  4  1  0
 21 12  1  0
 22  4  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  6
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  6
 13 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 21 45  1  6
 22 46  1  1
 25 47  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  -1.044   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.027   1.750   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.703   2.933   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.128   3.517   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.271   1.455   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.473   2.767   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.695   0.103   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.725   1.247   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.158   0.195   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.204   0.816   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0      -0.214  -0.007   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0       0.739  -2.508   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.246  -2.827   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.733   3.653   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -0.290  -3.653   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.201   0.973   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.201  -0.567   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.201   2.506   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.542   1.740   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.542  -1.355   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.366  -0.134   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.870   0.973   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.870  -0.567   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.550  -2.881   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.237   0.043   0.000  0.00  0.00           O+0
HETATM   26  H   UNK     0      -1.201  -2.101   0.000  0.00  0.00           H+0
HETATM   27  O   UNK     0       2.220   5.054   0.000  0.00  0.00           O+0
CONECT    1    9   12   17                                                  
CONECT    2    9    6                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6   27                                                  
CONECT    5    3    9   11   16                                             
CONECT    6    4    8    2   14                                             
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   15                                                  
CONECT   13   12                                                            
CONECT   14    6                                                            
CONECT   15   12                                                            
CONECT   16   17   18   19    5                                             
CONECT   17   16   20   26    1                                             
CONECT   18   16   21                                                       
CONECT   19   16   22                                                       
CONECT   20   17   23   24   21                                             
CONECT   21   18   25   20                                                  
CONECT   22   19   23                                                       
CONECT   23   20   22                                                       
CONECT   24   20                                                            
CONECT   25   21                                                            
CONECT   26   17                                                            
CONECT   27    4                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

COMPND    HMDB0038314
HETATM    1  C1  UNL     1      -4.090  -0.838  -1.429  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.987  -0.669  -0.729  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.641  -1.098  -1.200  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.739  -0.540  -0.135  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.576  -0.658   1.111  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.888  -0.048   0.595  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.915  -0.350   1.455  1.00  0.00           O  
HETATM    8  C7  UNL     1      -2.664   1.433   0.562  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.552   1.868   1.883  1.00  0.00           O  
HETATM   10  C8  UNL     1      -1.480   1.878  -0.206  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.443   0.894  -0.520  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.898   1.102   0.067  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.649   2.271  -0.342  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.961   2.198  -0.490  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.741   0.951  -0.260  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.843  -0.116   0.374  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.555  -1.409   0.509  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.308   0.399   1.664  1.00  0.00           C  
HETATM   19  O3  UNL     1       2.969   0.412   2.725  1.00  0.00           O  
HETATM   20  O4  UNL     1       0.986   0.841   1.453  1.00  0.00           O  
HETATM   21  C17 UNL     1       1.598  -0.169  -0.467  1.00  0.00           C  
HETATM   22  C18 UNL     1       0.594  -1.192  -0.018  1.00  0.00           C  
HETATM   23  C19 UNL     1       0.735  -2.493  -0.664  1.00  0.00           C  
HETATM   24  O5  UNL     1       1.576  -2.653  -1.591  1.00  0.00           O  
HETATM   25  O6  UNL     1      -0.071  -3.539  -0.238  1.00  0.00           O  
HETATM   26  H1  UNL     1      -5.030  -0.499  -1.018  1.00  0.00           H  
HETATM   27  H2  UNL     1      -4.130  -1.301  -2.406  1.00  0.00           H  
HETATM   28  H3  UNL     1      -1.564  -2.165  -1.378  1.00  0.00           H  
HETATM   29  H4  UNL     1      -1.474  -0.545  -2.170  1.00  0.00           H  
HETATM   30  H5  UNL     1      -1.727  -1.714   1.320  1.00  0.00           H  
HETATM   31  H6  UNL     1      -1.244  -0.038   1.939  1.00  0.00           H  
HETATM   32  H7  UNL     1      -4.518   0.446   1.505  1.00  0.00           H  
HETATM   33  H8  UNL     1      -3.625   1.891   0.184  1.00  0.00           H  
HETATM   34  H9  UNL     1      -1.920   2.630   1.962  1.00  0.00           H  
HETATM   35  H10 UNL     1      -0.989   2.736   0.345  1.00  0.00           H  
HETATM   36  H11 UNL     1      -1.870   2.383  -1.142  1.00  0.00           H  
HETATM   37  H12 UNL     1      -0.297   0.862  -1.643  1.00  0.00           H  
HETATM   38  H13 UNL     1       1.159   3.205  -0.529  1.00  0.00           H  
HETATM   39  H14 UNL     1       3.530   3.073  -0.794  1.00  0.00           H  
HETATM   40  H15 UNL     1       4.095   0.587  -1.236  1.00  0.00           H  
HETATM   41  H16 UNL     1       4.573   1.127   0.437  1.00  0.00           H  
HETATM   42  H17 UNL     1       3.931  -1.714  -0.476  1.00  0.00           H  
HETATM   43  H18 UNL     1       4.366  -1.302   1.234  1.00  0.00           H  
HETATM   44  H19 UNL     1       2.816  -2.182   0.818  1.00  0.00           H  
HETATM   45  H20 UNL     1       1.763  -0.120  -1.540  1.00  0.00           H  
HETATM   46  H21 UNL     1       0.791  -1.350   1.076  1.00  0.00           H  
HETATM   47  H22 UNL     1      -0.001  -4.487  -0.596  1.00  0.00           H  
CONECT    1    2    2   26   27
CONECT    2    3    6
CONECT    3    4   28   29
CONECT    4    5   11   22
CONECT    5    6   30   31
CONECT    6    7    8
CONECT    7   32
CONECT    8    9   10   33
CONECT    9   34
CONECT   10   11   35   36
CONECT   11   12   37
CONECT   12   13   20   21
CONECT   13   14   14   38
CONECT   14   15   39
CONECT   15   16   40   41
CONECT   16   17   18   21
CONECT   17   42   43   44
CONECT   18   19   19   20
CONECT   21   22   45
CONECT   22   23   46
CONECT   23   24   24   25
CONECT   25   47
END

HMDB0038314
     RDKit          3D
Gibberellin A126
 47 51  0  0  0  0  0  0  0  0999 V2000
   -4.0899   -0.8382   -1.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9874   -0.6687   -0.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6414   -1.0977   -1.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388   -0.5400   -0.1355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5764   -0.6579    1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8883   -0.0482    0.5951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9149   -0.3497    1.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6636    1.4333    0.5623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5519    1.8676    1.8835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4803    1.8782   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4426    0.8935   -0.5200 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8976    1.1019    0.0674 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6486    2.2706   -0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609    2.1981   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7408    0.9509   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427   -0.1159    0.3736 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5547   -1.4094    0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    0.3993    1.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686    0.4124    2.7253 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9855    0.8408    1.4529 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -0.1692   -0.4673 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5945   -1.1918   -0.0183 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7346   -2.4927   -0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762   -2.6530   -1.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0710   -3.5394   -0.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0299   -0.4989   -1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1298   -1.3009   -2.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643   -2.1655   -1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741   -0.5447   -2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7268   -1.7136    1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2442   -0.0377    1.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5176    0.4463    1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6249    1.8905    0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9203    2.6300    1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888    2.7360    0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698    2.3835   -1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2971    0.8623   -1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1594    3.2050   -0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301    3.0732   -0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0947    0.5871   -1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733    1.1272    0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9311   -1.7138   -0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3664   -1.3015    1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159   -2.1823    0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626   -0.1202   -1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908   -1.3501    1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -4.4866   -0.5956 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  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  2  0
 18 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  6  2  1  0
 12 20  1  1
 11  4  1  0
 21 12  1  0
 22  4  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  6
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  6
 13 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 21 45  1  6
 22 46  1  1
 25 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Methyl-4aalpha,6a,7-trihydroxy-8-methylenegibba-3-ene-1a,10b-dicarboxylate 1,4a-lactone	HMDB
1-Methyl-4aalpha,6a,7-trihydroxy-8-methylenegibba-3-ene-1a,10b-dicarboxylic acid 1,4a-lactone	HMDB
1-Methyl-4aalpha,6alpha,7-trihydroxy-8-methylenegibba-3-ene-1alpha,10beta-dicarboxylate 1,4a-lactone	HMDB
1-Methyl-4aalpha,6α,7-trihydroxy-8-methylenegibba-3-ene-1α,10β-dicarboxylate 1,4a-lactone	HMDB
1-Methyl-4aalpha,6α,7-trihydroxy-8-methylenegibba-3-ene-1α,10β-dicarboxylic acid 1,4a-lactone	HMDB
GA126	HMDB
Gibberellin A126	HMDB

Chemical Formula

C₁₉H₂₂O₆

Average Molecular Weight

346.379

Monoisotopic Molecular Weight

346.141638428

IUPAC Name

(1R,2R,4S,5S,8S,9S,10R,11R)-4,5-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadec-13-ene-9-carboxylic acid

Traditional Name

(1R,2R,4S,5S,8S,9S,10R,11R)-4,5-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadec-13-ene-9-carboxylic acid

CAS Registry Number

357401-45-7

SMILES

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

InChI Identifier

InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)11(20)6-10(17)19-5-3-4-16(2,15(23)25-19)13(19)12(17)14(21)22/h3,5,10-13,20,24H,1,4,6-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1

InChI Key

KGTGZKSZLCTQNX-OBDJNFEBSA-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
Gamma butyrolactone
Dicarboxylic acid or derivatives
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Lactone
Carboxylic acid ester
1,2-diol
Oxacycle
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038314)

Source

Endogenous

Endogenous (HMDB: HMDB0038314)

Plant

Plant (HMDB: HMDB0038314)

Animal

Animal (HMDB: HMDB0038314)

Exogenous

Food

Food (HMDB: HMDB0038314)

Fruit

Drupe

Peach (FooDB: FOOD00149)

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0038314)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038314)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038314)

Lipid metabolism pathway (HMDB: HMDB0038314)

Cellular process

Cell signaling (HMDB: HMDB0038314)

Biochemical process

Lipid transport (HMDB: HMDB0038314)

Role

Biological role

Energy source (HMDB: HMDB0038314)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038314)

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	3.08 g/L	ALOGPS
logP	0.36	ALOGPS
logP	0.35	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	4.16	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	86.42 m³·mol⁻¹	ChemAxon
Polarizability	34.82 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]-	225.227	30932474
DeepCCS	[M+Na]+	200.581	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gibberellin A126	[H][C@@]12C[C@H](O)[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)CC=C[C@@]21OC3=O	3982.8	Standard polar	33892256
Gibberellin A126	[H][C@@]12C[C@H](O)[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)CC=C[C@@]21OC3=O	2603.6	Standard non polar	33892256
Gibberellin A126	[H][C@@]12C[C@H](O)[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)CC=C[C@@]21OC3=O	2973.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gibberellin A126,1TMS,isomer #1	C=C1C[C@]23C[C@@]1(O)[C@@H](O[Si](C)(C)C)C[C@H]2[C@@]12C=CC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	2697.5	Semi standard non polar	33892256
Gibberellin A126,1TMS,isomer #2	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C)[C@@H](O)C[C@H]2[C@@]12C=CC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	2717.9	Semi standard non polar	33892256
Gibberellin A126,1TMS,isomer #3	C=C1C[C@]23C[C@@]1(O)[C@@H](O)C[C@H]2[C@@]12C=CC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C	2675.2	Semi standard non polar	33892256
Gibberellin A126,2TMS,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@@]12C=CC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	2746.4	Semi standard non polar	33892256
Gibberellin A126,2TMS,isomer #2	C=C1C[C@]23C[C@@]1(O)[C@@H](O[Si](C)(C)C)C[C@H]2[C@@]12C=CC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C	2702.3	Semi standard non polar	33892256
Gibberellin A126,2TMS,isomer #3	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C)[C@@H](O)C[C@H]2[C@@]12C=CC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C	2727.1	Semi standard non polar	33892256
Gibberellin A126,3TMS,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@@]12C=CC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C	2738.8	Semi standard non polar	33892256
Gibberellin A126,1TBDMS,isomer #1	C=C1C[C@]23C[C@@]1(O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@]12C=CC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	2913.0	Semi standard non polar	33892256
Gibberellin A126,1TBDMS,isomer #2	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H]2[C@@]12C=CC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	2931.0	Semi standard non polar	33892256
Gibberellin A126,1TBDMS,isomer #3	C=C1C[C@]23C[C@@]1(O)[C@@H](O)C[C@H]2[C@@]12C=CC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C	2915.0	Semi standard non polar	33892256
Gibberellin A126,2TBDMS,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@@]12C=CC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	3154.9	Semi standard non polar	33892256
Gibberellin A126,2TBDMS,isomer #2	C=C1C[C@]23C[C@@]1(O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@]12C=CC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C	3159.8	Semi standard non polar	33892256
Gibberellin A126,2TBDMS,isomer #3	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H]2[C@@]12C=CC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C	3176.8	Semi standard non polar	33892256
Gibberellin A126,3TBDMS,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@@]12C=CC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C	3388.4	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 A126 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 A126 10V, Positive-QTOF	splash10-0002-0019000000-b250a824ffb8f348341e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A126 20V, Positive-QTOF	splash10-0udj-0039000000-c3f70852c83e07f65b0b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A126 40V, Positive-QTOF	splash10-0k92-0009000000-bdb6a7a82c54f16e5c5d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A126 10V, Negative-QTOF	splash10-0002-0009000000-4596b1ec701d08b3219b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A126 20V, Negative-QTOF	splash10-0002-0009000000-f94440a9226e93df9ee4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A126 40V, Negative-QTOF	splash10-052g-0039000000-0872955ca079e781b6c6	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

FDB017647

KNApSAcK ID

C00007868

Chemspider ID

103884645

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101135489

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 A126 (HMDB0038314)

MOL for HMDB0038314 (Gibberellin A126)

3D MOL for HMDB0038314 (Gibberellin A126)

3D SDF for HMDB0038314 (Gibberellin A126)

3D-SDF for HMDB0038314 (Gibberellin A126)

PDB for HMDB0038314 (Gibberellin A126)

3D PDB for HMDB0038314 (Gibberellin A126)

SMILES for HMDB0038314 (Gibberellin A126)

INCHI for HMDB0038314 (Gibberellin A126)

Structure for HMDB0038314 (Gibberellin A126)

3D Structure for HMDB0038314 (Gibberellin A126)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra