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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:47:12 UTC

Update Date

2022-03-07 02:53:12 UTC

HMDB ID

HMDB0032011

Secondary Accession Numbers

HMDB32011

Metabolite Identification

Common Name

Gibberellin A112

Description

Gibberellin A112, also known as GA112 or 12beta-hydroxy-ga12, belongs to the class of organic compounds known as c20-gibberellin 6-carboxylic acids. These are c20-gibberellins with a carboxyl group at the 6-position. Based on a literature review a small amount of articles have been published on Gibberellin A112.

Structure

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

  Mrv1652307212023152D          

 27 30  0  0  0  0            999 V2000
   -1.3586    0.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0731    0.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0731   -0.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402   -0.5590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0860    0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767    1.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400    1.8840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1453    0.7793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8606    1.4821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4438    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6202    0.1046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7876    0.4370    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
   -0.6424    1.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424   -1.1318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440    0.5209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6440   -0.3039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3570   -1.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3586   -0.7164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0727   -1.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876   -0.7179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0718   -1.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959   -1.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031   -1.5141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553   -1.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1893    2.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12  5  1  6  0  0  0
  9  5  1  6  0  0  0
 11 13  2  0  0  0  0
  4 12  1  0  0  0  0
  8 14  1  1  0  0  0
 17 18  1  0  0  0  0
 18 16  1  1  0  0  0
 17 15  1  6  0  0  0
 18  4  1  0  0  0  0
  1 17  1  0  0  0  0
 17  8  1  0  0  0  0
  3 20  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 23  2  0  0  0  0
 21 22  1  0  0  0  0
  4 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  7 27  1  1  0  0  0
M  END

HMDB0032011
     RDKit          3D
Gibberellin A112
 53 56  0  0  0  0  0  0  0  0999 V2000
    4.6825    0.9670   -1.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124    0.7050   -0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640    0.6462   -1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1729    0.5273   -0.0799 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9420    1.0923    1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    0.4039    0.8788 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1389   -1.1040    0.9826 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7091   -1.7762   -0.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6925   -1.5038    1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389   -0.9414    0.1192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6216   -0.9993    0.3576 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9818   -1.0705    1.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989   -2.1956   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7767   -2.0831   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3934   -0.7703   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5558    0.4734   -0.1186 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0601    1.3350   -1.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611    1.3236    1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0312    1.6937    1.8822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1717    1.7435    1.2273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1395    0.1822   -0.3935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1303    1.2371   -0.3103 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0080    1.9651   -1.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146    1.4172   -2.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5975    3.2297   -1.6579 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6019    0.9820   -0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730    1.1797   -2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1755   -0.3234   -1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0410    1.5002   -1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    0.9181    2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0952    2.1716    0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700    0.8047    1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7009   -1.4078    1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110   -2.5078   -0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315   -1.1806    2.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695   -2.6141    1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0878   -1.4861   -0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0766   -1.0078    1.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4318   -0.3944    2.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7795   -2.1595    2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856   -2.1967   -1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9036   -3.1112    0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2587   -2.7834   -0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9701   -2.5975    0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1041   -0.7227   -1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1133   -0.6703    0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5850    2.3209   -1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0104    0.7788   -2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1666    1.4481   -1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7023    1.2134    1.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1322   -0.1551   -1.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2347    1.9565    0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508    3.5464   -2.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  1
 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
 21 11  1  0
 10  4  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
  6 32  1  1
  7 33  1  1
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  6
 12 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
 20 50  1  0
 21 51  1  6
 22 52  1  1
 25 53  1  0
M  END

  Mrv1652307212023152D          

 27 30  0  0  0  0            999 V2000
   -1.3586    0.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0731    0.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0731   -0.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402   -0.5590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0860    0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767    1.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400    1.8840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1453    0.7793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8606    1.4821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4438    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6202    0.1046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7876    0.4370    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
   -0.6424    1.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424   -1.1318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440    0.5209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6440   -0.3039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3570   -1.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3586   -0.7164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0727   -1.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876   -0.7179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0718   -1.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959   -1.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031   -1.5141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553   -1.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1893    2.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12  5  1  6  0  0  0
  9  5  1  6  0  0  0
 11 13  2  0  0  0  0
  4 12  1  0  0  0  0
  8 14  1  1  0  0  0
 17 18  1  0  0  0  0
 18 16  1  1  0  0  0
 17 15  1  6  0  0  0
 18  4  1  0  0  0  0
  1 17  1  0  0  0  0
 17  8  1  0  0  0  0
  3 20  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 23  2  0  0  0  0
 21 22  1  0  0  0  0
  4 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  7 27  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0032011

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12C[C@@H](O)[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@@]2(C)CCC[C@@]1(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O5/c1-10-8-20-9-11(10)12(21)7-13(20)18(2)5-4-6-19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/t11-,12-,13+,14-,15+,18+,19-,20+/m1/s1

> <INCHI_KEY>
RVQCZHZIMZMGAD-MDZZOIHRSA-N

> <FORMULA>
C20H28O5

> <MOLECULAR_WEIGHT>
348.439

> <EXACT_MASS>
348.193674002

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
37.13814206720215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,3S,4R,8S,9S,11R,12R)-11-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-2,4-dicarboxylic acid

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
2.2772418156666676

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.784919812300731

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.11103699593961

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8946243605750152

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
90.59499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,4R,8S,9S,11R,12R)-11-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-2,4-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032011
     RDKit          3D
Gibberellin A112
 53 56  0  0  0  0  0  0  0  0999 V2000
    4.6825    0.9670   -1.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124    0.7050   -0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640    0.6462   -1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1729    0.5273   -0.0799 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9420    1.0923    1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    0.4039    0.8788 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1389   -1.1040    0.9826 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7091   -1.7762   -0.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6925   -1.5038    1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389   -0.9414    0.1192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6216   -0.9993    0.3576 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9818   -1.0705    1.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989   -2.1956   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7767   -2.0831   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3934   -0.7703   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5558    0.4734   -0.1186 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0601    1.3350   -1.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611    1.3236    1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0312    1.6937    1.8822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1717    1.7435    1.2273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1395    0.1822   -0.3935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1303    1.2371   -0.3103 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0080    1.9651   -1.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146    1.4172   -2.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5975    3.2297   -1.6579 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6019    0.9820   -0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730    1.1797   -2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1755   -0.3234   -1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0410    1.5002   -1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    0.9181    2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0952    2.1716    0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700    0.8047    1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7009   -1.4078    1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110   -2.5078   -0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315   -1.1806    2.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695   -2.6141    1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0878   -1.4861   -0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0766   -1.0078    1.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4318   -0.3944    2.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7795   -2.1595    2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856   -2.1967   -1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9036   -3.1112    0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2587   -2.7834   -0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9701   -2.5975    0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1041   -0.7227   -1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1133   -0.6703    0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5850    2.3209   -1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0104    0.7788   -2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1666    1.4481   -1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7023    1.2134    1.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1322   -0.1551   -1.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2347    1.9565    0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508    3.5464   -2.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  1
 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
 21 11  1  0
 10  4  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
  6 32  1  1
  7 33  1  1
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  6
 12 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
 20 50  1  0
 21 51  1  6
 22 52  1  1
 25 53  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      -2.536   1.742   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.870   0.972   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.870  -0.567   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.262  -1.043   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.027   1.750   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.703   2.933   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.128   3.517   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.271   1.455   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.473   2.767   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.695   0.103   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.725   1.247   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.158   0.195   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.204   0.816   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0      -0.214  -0.007   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0      -1.199   2.519   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0      -1.199  -2.113   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0      -1.202   0.972   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.202  -0.567   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.533  -2.877   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.536  -1.337   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.869  -2.109   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.204  -1.340   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -3.867  -3.649   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.739  -2.507   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.246  -2.826   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.290  -3.653   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.220   5.054   0.000  0.00  0.00           O+0
CONECT    1    2   17                                                       
CONECT    2    1    3                                                       
CONECT    3    2   20                                                       
CONECT    4   12   18   24                                                  
CONECT    5   12    9                                                       
CONECT    6    7    8                                                       
CONECT    7    6    9   27                                                  
CONECT    8    6   12   14   17                                             
CONECT    9    7   11    5                                                  
CONECT   10   11   12                                                       
CONECT   11    9   10   13                                                  
CONECT   12    8   10    5    4                                             
CONECT   13   11                                                            
CONECT   14    8                                                            
CONECT   15   17                                                            
CONECT   16   18                                                            
CONECT   17   18   15    1    8                                             
CONECT   18   17   16    4   20                                             
CONECT   19   20                                                            
CONECT   20    3   18   19   21                                             
CONECT   21   20   23   22                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    4   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27    7                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0032011
HETATM    1  C1  UNL     1       4.682   0.967  -1.120  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.512   0.705  -0.564  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.164   0.646  -1.209  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.173   0.527  -0.080  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.942   1.092   1.079  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.300   0.404   0.879  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.139  -1.104   0.983  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.709  -1.776  -0.077  1.00  0.00           O  
HETATM    9  C8  UNL     1       1.692  -1.504   1.203  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.839  -0.941   0.119  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.622  -0.999   0.358  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.982  -1.070   1.814  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.299  -2.196  -0.296  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.777  -2.083  -0.068  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.393  -0.770  -0.134  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.556   0.473  -0.119  1.00  0.00           C  
HETATM   17  C16 UNL     1      -3.060   1.335  -1.312  1.00  0.00           C  
HETATM   18  C17 UNL     1      -2.861   1.324   1.048  1.00  0.00           C  
HETATM   19  O2  UNL     1      -2.031   1.694   1.882  1.00  0.00           O  
HETATM   20  O3  UNL     1      -4.172   1.743   1.227  1.00  0.00           O  
HETATM   21  C18 UNL     1      -1.139   0.182  -0.393  1.00  0.00           C  
HETATM   22  C19 UNL     1      -0.130   1.237  -0.310  1.00  0.00           C  
HETATM   23  C20 UNL     1       0.008   1.965  -1.603  1.00  0.00           C  
HETATM   24  O4  UNL     1      -0.415   1.417  -2.649  1.00  0.00           O  
HETATM   25  O5  UNL     1       0.597   3.230  -1.658  1.00  0.00           O  
HETATM   26  H1  UNL     1       5.602   0.982  -0.548  1.00  0.00           H  
HETATM   27  H2  UNL     1       4.773   1.180  -2.180  1.00  0.00           H  
HETATM   28  H3  UNL     1       2.176  -0.323  -1.793  1.00  0.00           H  
HETATM   29  H4  UNL     1       2.041   1.500  -1.866  1.00  0.00           H  
HETATM   30  H5  UNL     1       1.525   0.918   2.064  1.00  0.00           H  
HETATM   31  H6  UNL     1       2.095   2.172   0.874  1.00  0.00           H  
HETATM   32  H7  UNL     1       4.070   0.805   1.533  1.00  0.00           H  
HETATM   33  H8  UNL     1       3.701  -1.408   1.913  1.00  0.00           H  
HETATM   34  H9  UNL     1       3.111  -2.508  -0.362  1.00  0.00           H  
HETATM   35  H10 UNL     1       1.432  -1.181   2.220  1.00  0.00           H  
HETATM   36  H11 UNL     1       1.670  -2.614   1.141  1.00  0.00           H  
HETATM   37  H12 UNL     1       1.088  -1.486  -0.822  1.00  0.00           H  
HETATM   38  H13 UNL     1      -2.077  -1.008   1.930  1.00  0.00           H  
HETATM   39  H14 UNL     1      -0.432  -0.394   2.466  1.00  0.00           H  
HETATM   40  H15 UNL     1      -0.779  -2.160   2.098  1.00  0.00           H  
HETATM   41  H16 UNL     1      -1.086  -2.197  -1.384  1.00  0.00           H  
HETATM   42  H17 UNL     1      -0.904  -3.111   0.146  1.00  0.00           H  
HETATM   43  H18 UNL     1      -3.259  -2.783  -0.810  1.00  0.00           H  
HETATM   44  H19 UNL     1      -2.970  -2.597   0.922  1.00  0.00           H  
HETATM   45  H20 UNL     1      -4.104  -0.723  -1.015  1.00  0.00           H  
HETATM   46  H21 UNL     1      -4.113  -0.670   0.737  1.00  0.00           H  
HETATM   47  H22 UNL     1      -2.585   2.321  -1.318  1.00  0.00           H  
HETATM   48  H23 UNL     1      -3.010   0.779  -2.257  1.00  0.00           H  
HETATM   49  H24 UNL     1      -4.167   1.448  -1.113  1.00  0.00           H  
HETATM   50  H25 UNL     1      -4.702   1.213   1.935  1.00  0.00           H  
HETATM   51  H26 UNL     1      -1.132  -0.155  -1.496  1.00  0.00           H  
HETATM   52  H27 UNL     1      -0.235   1.956   0.534  1.00  0.00           H  
HETATM   53  H28 UNL     1       0.951   3.546  -2.551  1.00  0.00           H  
CONECT    1    2    2   26   27
CONECT    2    3    6
CONECT    3    4   28   29
CONECT    4    5   10   22
CONECT    5    6   30   31
CONECT    6    7   32
CONECT    7    8    9   33
CONECT    8   34
CONECT    9   10   35   36
CONECT   10   11   37
CONECT   11   12   13   21
CONECT   12   38   39   40
CONECT   13   14   41   42
CONECT   14   15   43   44
CONECT   15   16   45   46
CONECT   16   17   18   21
CONECT   17   47   48   49
CONECT   18   19   19   20
CONECT   20   50
CONECT   21   22   51
CONECT   22   23   52
CONECT   23   24   24   25
CONECT   25   53
END

HMDB0032011
     RDKit          3D
Gibberellin A112
 53 56  0  0  0  0  0  0  0  0999 V2000
    4.6825    0.9670   -1.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124    0.7050   -0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640    0.6462   -1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1729    0.5273   -0.0799 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9420    1.0923    1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    0.4039    0.8788 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1389   -1.1040    0.9826 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7091   -1.7762   -0.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6925   -1.5038    1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389   -0.9414    0.1192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6216   -0.9993    0.3576 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9818   -1.0705    1.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989   -2.1956   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7767   -2.0831   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3934   -0.7703   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5558    0.4734   -0.1186 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0601    1.3350   -1.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611    1.3236    1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0312    1.6937    1.8822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1717    1.7435    1.2273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1395    0.1822   -0.3935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1303    1.2371   -0.3103 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0080    1.9651   -1.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146    1.4172   -2.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5975    3.2297   -1.6579 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6019    0.9820   -0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730    1.1797   -2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1755   -0.3234   -1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0410    1.5002   -1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    0.9181    2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0952    2.1716    0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700    0.8047    1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7009   -1.4078    1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110   -2.5078   -0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315   -1.1806    2.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695   -2.6141    1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0878   -1.4861   -0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0766   -1.0078    1.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4318   -0.3944    2.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7795   -2.1595    2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856   -2.1967   -1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9036   -3.1112    0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2587   -2.7834   -0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9701   -2.5975    0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1041   -0.7227   -1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1133   -0.6703    0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5850    2.3209   -1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0104    0.7788   -2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1666    1.4481   -1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7023    1.2134    1.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1322   -0.1551   -1.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2347    1.9565    0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508    3.5464   -2.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  1
 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
 21 11  1  0
 10  4  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
  6 32  1  1
  7 33  1  1
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  6
 12 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
 20 50  1  0
 21 51  1  6
 22 52  1  1
 25 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
12beta-Hydroxy-ga12	HMDB
12Β-hydroxy-ga12	HMDB
GA112	HMDB
Gibberellin ga112	HMDB
Gibberellin A112	HMDB

Chemical Formula

C₂₀H₂₈O₅

Average Molecular Weight

348.439

Monoisotopic Molecular Weight

348.193674002

IUPAC Name

(1R,2S,3S,4R,8S,9S,11R,12R)-11-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-2,4-dicarboxylic acid

Traditional Name

(1R,2S,3S,4R,8S,9S,11R,12R)-11-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-2,4-dicarboxylic acid

CAS Registry Number

90806-15-8

SMILES

[H][C@@]12C[C@@H](O)[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@@]2(C)CCC[C@@]1(C)C(O)=O

InChI Identifier

InChI=1S/C20H28O5/c1-10-8-20-9-11(10)12(21)7-13(20)18(2)5-4-6-19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/t11-,12-,13+,14-,15+,18+,19-,20+/m1/s1

InChI Key

RVQCZHZIMZMGAD-MDZZOIHRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as c20-gibberellin 6-carboxylic acids. These are c20-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

C20-gibberellin 6-carboxylic acids

Alternative Parents

Substituents

Gibberellane-6-carboxylic acid
Dicarboxylic acid or derivatives
Cyclic alcohol
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Source

Endogenous

Endogenous (HMDB: HMDB0032011)

Exogenous

Exogenous (HMDB: HMDB0032011)

Food

Fruit

Berry

Strawberry (FooDB: FOOD00083)

Vegetable

Root vegetable

Radish (FooDB: FOOD00153)
Root vegetables (FooDB: FOOD00873)

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	1.01 g/L	ALOGPS
logP	1.86	ALOGPS
logP	2.28	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	4.11	ChemAxon
pKa (Strongest Basic)	-0.89	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	90.6 m³·mol⁻¹	ChemAxon
Polarizability	37.14 Å³	ChemAxon
Number of Rings	4	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]-	229.046	30932474
DeepCCS	[M+Na]+	204.215	30932474
AllCCS	[M+H]+	182.2	32859911
AllCCS	[M+H-H2O]+	179.5	32859911
AllCCS	[M+NH4]+	184.7	32859911
AllCCS	[M+Na]+	185.4	32859911
AllCCS	[M-H]-	186.1	32859911
AllCCS	[M+Na-2H]-	186.2	32859911
AllCCS	[M+HCOO]-	186.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gibberellin A112	[H][C@@]12C[C@@H](O)[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@@]2(C)CCC[C@@]1(C)C(O)=O	4096.9	Standard polar	33892256
Gibberellin A112	[H][C@@]12C[C@@H](O)[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@@]2(C)CCC[C@@]1(C)C(O)=O	2589.0	Standard non polar	33892256
Gibberellin A112	[H][C@@]12C[C@@H](O)[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@@]2(C)CCC[C@@]1(C)C(O)=O	2863.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gibberellin A112,1TMS,isomer #1	C=C1C[C@]23C[C@H]1[C@H](O[Si](C)(C)C)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	2704.4	Semi standard non polar	33892256
Gibberellin A112,1TMS,isomer #2	C=C1C[C@]23C[C@H]1[C@H](O)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C	2678.8	Semi standard non polar	33892256
Gibberellin A112,1TMS,isomer #3	C=C1C[C@]23C[C@H]1[C@H](O)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O	2691.2	Semi standard non polar	33892256
Gibberellin A112,2TMS,isomer #1	C=C1C[C@]23C[C@H]1[C@H](O[Si](C)(C)C)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O	2678.6	Semi standard non polar	33892256
Gibberellin A112,2TMS,isomer #2	C=C1C[C@]23C[C@H]1[C@H](O[Si](C)(C)C)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C	2671.3	Semi standard non polar	33892256
Gibberellin A112,2TMS,isomer #3	C=C1C[C@]23C[C@H]1[C@H](O)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C	2693.9	Semi standard non polar	33892256
Gibberellin A112,3TMS,isomer #1	C=C1C[C@]23C[C@H]1[C@H](O[Si](C)(C)C)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C	2694.5	Semi standard non polar	33892256
Gibberellin A112,1TBDMS,isomer #1	C=C1C[C@]23C[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	2923.3	Semi standard non polar	33892256
Gibberellin A112,1TBDMS,isomer #2	C=C1C[C@]23C[C@H]1[C@H](O)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C	2918.4	Semi standard non polar	33892256
Gibberellin A112,1TBDMS,isomer #3	C=C1C[C@]23C[C@H]1[C@H](O)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O	2942.8	Semi standard non polar	33892256
Gibberellin A112,2TBDMS,isomer #1	C=C1C[C@]23C[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O	3137.9	Semi standard non polar	33892256
Gibberellin A112,2TBDMS,isomer #2	C=C1C[C@]23C[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C	3130.9	Semi standard non polar	33892256
Gibberellin A112,2TBDMS,isomer #3	C=C1C[C@]23C[C@H]1[C@H](O)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C	3170.6	Semi standard non polar	33892256
Gibberellin A112,3TBDMS,isomer #1	C=C1C[C@]23C[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C	3365.1	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 A112 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 A112 10V, Positive-QTOF	splash10-0002-0029000000-3c707ed54e511c115d4a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A112 20V, Positive-QTOF	splash10-0k9j-0398000000-8b8271c2986ee36b9820	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A112 40V, Positive-QTOF	splash10-0a4i-0936000000-dc2c28844bf4cfba8c54	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A112 10V, Negative-QTOF	splash10-0002-0019000000-cc82971c8e98e090a19c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A112 20V, Negative-QTOF	splash10-0002-0019000000-38f37d4168c09bba4965	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A112 40V, Negative-QTOF	splash10-0002-2219000000-99e58a069b89a372f663	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

FDB008709

KNApSAcK ID

C00044171

Chemspider ID

103884044

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101940971

PDB ID

Not Available

ChEBI ID

175439

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 A112 (HMDB0032011)

MOL for HMDB0032011 (Gibberellin A112)

3D MOL for HMDB0032011 (Gibberellin A112)

3D SDF for HMDB0032011 (Gibberellin A112)

3D-SDF for HMDB0032011 (Gibberellin A112)

PDB for HMDB0032011 (Gibberellin A112)

3D PDB for HMDB0032011 (Gibberellin A112)

SMILES for HMDB0032011 (Gibberellin A112)

INCHI for HMDB0032011 (Gibberellin A112)

Structure for HMDB0032011 (Gibberellin A112)

3D Structure for HMDB0032011 (Gibberellin A112)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra