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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:55:24 UTC

Update Date

2022-03-07 02:54:19 UTC

HMDB ID

HMDB0034987

Secondary Accession Numbers

HMDB34987

Metabolite Identification

Common Name

Gibberellin A61

Description

Gibberellin A61, also known as GA61, 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. Based on a literature review a small amount of articles have been published on Gibberellin A61.

Structure

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

  Mrv1652307232018472D          

 26 30  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  0  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
   -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    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  1  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
   -1.1984    0.0230    0.0000 O   0  0  0  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
   -1.3619   -0.7261    0.0000 C   0  0  1  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
   -0.6433   -1.1253    0.0000 H   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
   -1.3637    1.7568    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  6  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 15  5  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21  1  1  0  0  0  0
 22 23  1  0  0  0  0
 22 18  1  6  0  0  0
 19 23  1  0  0  0  0
 21 24  1  1  0  0  0
 22 25  1  0  0  0  0
 17 26  1  1  0  0  0
M  END

HMDB0034987
     RDKit          3D
Gibberellin A61
 48 52  0  0  0  0  0  0  0  0999 V2000
   -4.6492    0.9640    0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4528    0.6399    0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1527    0.9865    1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891    0.5056    0.0411 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8311    0.4897   -1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560   -0.1523   -0.8270 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9278   -1.5940   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843   -1.9560   -0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6253   -0.9028    0.3324 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7787   -0.8885   -0.1586 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9089   -0.6479   -1.5356 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9820    0.2005   -1.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    0.5672   -2.8747 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052    0.6391   -0.4561 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0255    2.0276   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5206   -0.3947   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317   -1.7809   -0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250   -2.0347    0.2301 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6566   -2.2824    1.5957 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832    0.4407    0.4135 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1408    1.3555    0.0388 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0355    2.3825    1.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0645    3.6054    0.8210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991    2.0305    2.4275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7435    1.5570    1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5649    0.6749    0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171    2.0971    1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0682    0.5389    1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0802    1.4901   -1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4007   -0.1802   -2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9107   -0.0690   -1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491   -1.8138    0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3894   -2.2911   -1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0299   -2.2830   -1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228   -2.8621    0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5910   -0.9955    1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859    2.5020    0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871    2.6790   -1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1385    2.0707   -0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7216   -0.3306    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4307   -0.2236   -0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7245   -2.5315    0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9976   -1.9180   -1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633   -2.9389   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5332   -2.7384    1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    0.3933    1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    1.8572   -0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209    1.1152    2.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  6  2  1  0
 18 10  1  0
  9  4  1  0
 20 10  1  0
 21  4  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  6
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  1
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  6
 19 45  1  0
 20 46  1  1
 21 47  1  6
 24 48  1  0
M  END

  Mrv1652307232018472D          

 26 30  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  0  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
   -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    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  1  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
   -1.1984    0.0230    0.0000 O   0  0  0  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
   -1.3619   -0.7261    0.0000 C   0  0  1  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
   -0.6433   -1.1253    0.0000 H   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
   -1.3637    1.7568    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  6  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 15  5  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21  1  1  0  0  0  0
 22 23  1  0  0  0  0
 22 18  1  6  0  0  0
 19 23  1  0  0  0  0
 21 24  1  1  0  0  0
 22 25  1  0  0  0  0
 17 26  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0034987

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-12(20)5-6-17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,14-,17-,18+,19+/m1/s1

> <INCHI_KEY>
JKQCGVABHHQYKQ-YZVDRFENSA-N

> <FORMULA>
C19H24O5

> <MOLECULAR_WEIGHT>
332.396

> <EXACT_MASS>
332.162373873

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
34.56013149558686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,5R,8R,9S,10R,11R,14R)-14-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylic acid

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
1.7162272453333332

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.949661426814846

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.288333475925309

> <JCHEM_PKA_STRONGEST_BASIC>
-3.258898335637607

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
83.9248

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5R,8R,9S,10R,11R,14R)-14-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034987
     RDKit          3D
Gibberellin A61
 48 52  0  0  0  0  0  0  0  0999 V2000
   -4.6492    0.9640    0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4528    0.6399    0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1527    0.9865    1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891    0.5056    0.0411 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8311    0.4897   -1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560   -0.1523   -0.8270 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9278   -1.5940   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843   -1.9560   -0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6253   -0.9028    0.3324 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7787   -0.8885   -0.1586 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9089   -0.6479   -1.5356 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9820    0.2005   -1.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    0.5672   -2.8747 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052    0.6391   -0.4561 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0255    2.0276   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5206   -0.3947   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317   -1.7809   -0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250   -2.0347    0.2301 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6566   -2.2824    1.5957 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832    0.4407    0.4135 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1408    1.3555    0.0388 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0355    2.3825    1.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0645    3.6054    0.8210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991    2.0305    2.4275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7435    1.5570    1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5649    0.6749    0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171    2.0971    1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0682    0.5389    1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0802    1.4901   -1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4007   -0.1802   -2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9107   -0.0690   -1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491   -1.8138    0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3894   -2.2911   -1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0299   -2.2830   -1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228   -2.8621    0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5910   -0.9955    1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859    2.5020    0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871    2.6790   -1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1385    2.0707   -0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7216   -0.3306    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4307   -0.2236   -0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7245   -2.5315    0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9976   -1.9180   -1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633   -2.9389   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5332   -2.7384    1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    0.3933    1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    1.8572   -0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209    1.1152    2.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  6  2  1  0
 18 10  1  0
  9  4  1  0
 20 10  1  0
 21  4  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  6
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  1
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  6
 19 45  1  0
 20 46  1  1
 21 47  1  6
 24 48  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  -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      -0.290  -3.653   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.201   0.973   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.201   2.506   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.542   1.740   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.366  -0.134   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.870   0.973   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.237   0.043   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.201  -0.567   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.542  -1.355   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  H   UNK     0      -1.201  -2.101   0.000  0.00  0.00           H+0
HETATM   25  C   UNK     0      -2.550  -2.881   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.546   3.279   0.000  0.00  0.00           O+0
CONECT    1    9   12   21                                                  
CONECT    2    9    6                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    9   11   15                                             
CONECT    6    4    8    2                                                  
CONECT    7    8    9                                                       
CONECT    8    6    7   10                                                  
CONECT    9    5    7    2    1                                             
CONECT   10    8                                                            
CONECT   11    5                                                            
CONECT   12    1   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   16   17    5   21                                             
CONECT   16   15   18                                                       
CONECT   17   15   19   26                                                  
CONECT   18   16   20   22                                                  
CONECT   19   17   23                                                       
CONECT   20   18                                                            
CONECT   21   15   22    1   24                                             
CONECT   22   21   23   18   25                                             
CONECT   23   22   19                                                       
CONECT   24   21                                                            
CONECT   25   22                                                            
CONECT   26   17                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END

COMPND    HMDB0034987
HETATM    1  C1  UNL     1      -4.649   0.964   0.821  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.453   0.640   0.388  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.153   0.987   1.004  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.089   0.506   0.041  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.831   0.490  -1.261  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.156  -0.152  -0.827  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.928  -1.594  -0.407  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.484  -1.956  -0.303  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.625  -0.903   0.332  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.779  -0.889  -0.159  1.00  0.00           C  
HETATM   11  O1  UNL     1       0.909  -0.648  -1.536  1.00  0.00           O  
HETATM   12  C11 UNL     1       1.982   0.201  -1.778  1.00  0.00           C  
HETATM   13  O2  UNL     1       2.467   0.567  -2.875  1.00  0.00           O  
HETATM   14  C12 UNL     1       2.505   0.639  -0.456  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.025   2.028  -0.446  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.521  -0.395  -0.004  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.032  -1.781  -0.308  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.625  -2.035   0.230  1.00  0.00           C  
HETATM   19  O3  UNL     1       1.657  -2.282   1.596  1.00  0.00           O  
HETATM   20  C17 UNL     1       1.283   0.441   0.413  1.00  0.00           C  
HETATM   21  C18 UNL     1       0.141   1.355   0.039  1.00  0.00           C  
HETATM   22  C19 UNL     1       0.036   2.383   1.095  1.00  0.00           C  
HETATM   23  O4  UNL     1       0.065   3.605   0.821  1.00  0.00           O  
HETATM   24  O5  UNL     1      -0.099   2.030   2.428  1.00  0.00           O  
HETATM   25  H1  UNL     1      -4.743   1.557   1.738  1.00  0.00           H  
HETATM   26  H2  UNL     1      -5.565   0.675   0.317  1.00  0.00           H  
HETATM   27  H3  UNL     1      -2.017   2.097   1.098  1.00  0.00           H  
HETATM   28  H4  UNL     1      -2.068   0.539   1.993  1.00  0.00           H  
HETATM   29  H5  UNL     1      -2.080   1.490  -1.633  1.00  0.00           H  
HETATM   30  H6  UNL     1      -1.401  -0.180  -2.015  1.00  0.00           H  
HETATM   31  H7  UNL     1      -3.911  -0.069  -1.610  1.00  0.00           H  
HETATM   32  H8  UNL     1      -3.449  -1.814   0.547  1.00  0.00           H  
HETATM   33  H9  UNL     1      -3.389  -2.291  -1.158  1.00  0.00           H  
HETATM   34  H10 UNL     1      -1.030  -2.283  -1.264  1.00  0.00           H  
HETATM   35  H11 UNL     1      -1.423  -2.862   0.367  1.00  0.00           H  
HETATM   36  H12 UNL     1      -0.591  -0.996   1.444  1.00  0.00           H  
HETATM   37  H13 UNL     1       2.786   2.502   0.528  1.00  0.00           H  
HETATM   38  H14 UNL     1       2.587   2.679  -1.230  1.00  0.00           H  
HETATM   39  H15 UNL     1       4.138   2.071  -0.585  1.00  0.00           H  
HETATM   40  H16 UNL     1       3.722  -0.331   1.088  1.00  0.00           H  
HETATM   41  H17 UNL     1       4.431  -0.224  -0.599  1.00  0.00           H  
HETATM   42  H18 UNL     1       3.724  -2.531   0.081  1.00  0.00           H  
HETATM   43  H19 UNL     1       2.998  -1.918  -1.424  1.00  0.00           H  
HETATM   44  H20 UNL     1       1.263  -2.939  -0.263  1.00  0.00           H  
HETATM   45  H21 UNL     1       2.533  -2.738   1.773  1.00  0.00           H  
HETATM   46  H22 UNL     1       1.499   0.393   1.472  1.00  0.00           H  
HETATM   47  H23 UNL     1       0.307   1.857  -0.935  1.00  0.00           H  
HETATM   48  H24 UNL     1       0.121   1.115   2.790  1.00  0.00           H  
CONECT    1    2    2   25   26
CONECT    2    3    6
CONECT    3    4   27   28
CONECT    4    5    9   21
CONECT    5    6   29   30
CONECT    6    7   31
CONECT    7    8   32   33
CONECT    8    9   34   35
CONECT    9   10   36
CONECT   10   11   18   20
CONECT   11   12
CONECT   12   13   13   14
CONECT   14   15   16   20
CONECT   15   37   38   39
CONECT   16   17   40   41
CONECT   17   18   42   43
CONECT   18   19   44
CONECT   19   45
CONECT   20   21   46
CONECT   21   22   47
CONECT   22   23   23   24
CONECT   24   48
END

HMDB0034987
     RDKit          3D
Gibberellin A61
 48 52  0  0  0  0  0  0  0  0999 V2000
   -4.6492    0.9640    0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4528    0.6399    0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1527    0.9865    1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891    0.5056    0.0411 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8311    0.4897   -1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560   -0.1523   -0.8270 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9278   -1.5940   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843   -1.9560   -0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6253   -0.9028    0.3324 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7787   -0.8885   -0.1586 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9089   -0.6479   -1.5356 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9820    0.2005   -1.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    0.5672   -2.8747 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052    0.6391   -0.4561 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0255    2.0276   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5206   -0.3947   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317   -1.7809   -0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250   -2.0347    0.2301 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6566   -2.2824    1.5957 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832    0.4407    0.4135 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1408    1.3555    0.0388 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0355    2.3825    1.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0645    3.6054    0.8210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991    2.0305    2.4275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7435    1.5570    1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5649    0.6749    0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171    2.0971    1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0682    0.5389    1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0802    1.4901   -1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4007   -0.1802   -2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9107   -0.0690   -1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491   -1.8138    0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3894   -2.2911   -1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0299   -2.2830   -1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228   -2.8621    0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5910   -0.9955    1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859    2.5020    0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871    2.6790   -1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1385    2.0707   -0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7216   -0.3306    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4307   -0.2236   -0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7245   -2.5315    0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9976   -1.9180   -1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633   -2.9389   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5332   -2.7384    1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    0.3933    1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    1.8572   -0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209    1.1152    2.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  6  2  1  0
 18 10  1  0
  9  4  1  0
 20 10  1  0
 21  4  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  6
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  1
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  6
 19 45  1  0
 20 46  1  1
 21 47  1  6
 24 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(1R,4R,4AR,4BR,7R,9ar,10S,10ar)-4-hydroxy-1-methyl-8-methylene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid	ChEBI
GA61	ChEBI
(1R,4R,4AR,4BR,7R,9ar,10S,10ar)-4-hydroxy-1-methyl-8-methylene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylate	Generator
Gibberellin A61	HMDB

Chemical Formula

C₁₉H₂₄O₅

Average Molecular Weight

332.396

Monoisotopic Molecular Weight

332.162373873

IUPAC Name

(1R,2R,5R,8R,9S,10R,11R,14R)-14-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylic acid

Traditional Name

(1R,2R,5R,8R,9S,10R,11R,14R)-14-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylic acid

CAS Registry Number

81826-98-4

SMILES

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

InChI Identifier

InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-12(20)5-6-17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,14-,17-,18+,19+/m1/s1

InChI Key

JKQCGVABHHQYKQ-YZVDRFENSA-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
Caprolactone
Oxepane
Dicarboxylic acid or derivatives
Gamma butyrolactone
Cyclic alcohol
Tetrahydrofuran
Carboxylic acid ester
Lactone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organooxygen compound
Organic oxygen compound
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: HMDB0034987)

Source

Exogenous

Exogenous (HMDB: HMDB0034987)

Food

Food (HMDB: HMDB0034987)

Fruit

Pome

Apple (FooDB: FOOD00105)

Tropical fruit

Loquat (FooDB: FOOD00076)

Drupe

Peach (FooDB: FOOD00149)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Wheat (FooDB: FOOD00561)
Common wheat (FooDB: FOOD00187)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Endogenous (HMDB: HMDB0034987)

Plant

Plant (HMDB: HMDB0034987)

Animal

Animal (HMDB: HMDB0034987)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034987)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034987)

Lipid metabolism pathway (HMDB: HMDB0034987)

Cellular process

Cell signaling (HMDB: HMDB0034987)

Biochemical process

Lipid transport (HMDB: HMDB0034987)

Role

Biological role

Energy source (HMDB: HMDB0034987)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034987)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	257 - 259 °C	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	1.45 g/L	ALOGPS
logP	1.34	ALOGPS
logP	1.72	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	4.29	ChemAxon
pKa (Strongest Basic)	-3.3	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	83.92 m³·mol⁻¹	ChemAxon
Polarizability	34.56 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]-	214.388	30932474
DeepCCS	[M+Na]+	189.473	30932474
AllCCS	[M+H]+	177.8	32859911
AllCCS	[M+H-H2O]+	174.9	32859911
AllCCS	[M+NH4]+	180.4	32859911
AllCCS	[M+Na]+	181.2	32859911
AllCCS	[M-H]-	182.6	32859911
AllCCS	[M+Na-2H]-	182.3	32859911
AllCCS	[M+HCOO]-	182.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gibberellin A61	[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)CC[C@@H](O)[C@@]21OC3=O	4100.2	Standard polar	33892256
Gibberellin A61	[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)CC[C@@H](O)[C@@]21OC3=O	2515.5	Standard non polar	33892256
Gibberellin A61	[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)CC[C@@H](O)[C@@]21OC3=O	2804.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gibberellin A61,1TMS,isomer #1	C=C1C[C@]23C[C@H]1CC[C@H]2[C@]12OC(=O)[C@](C)(CC[C@H]1O)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C	2553.8	Semi standard non polar	33892256
Gibberellin A61,1TMS,isomer #2	C=C1C[C@]23C[C@H]1CC[C@H]2[C@]12OC(=O)[C@](C)(CC[C@H]1O[Si](C)(C)C)[C@H]2[C@@H]3C(=O)O	2605.6	Semi standard non polar	33892256
Gibberellin A61,2TMS,isomer #1	C=C1C[C@]23C[C@H]1CC[C@H]2[C@]12OC(=O)[C@](C)(CC[C@H]1O[Si](C)(C)C)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C	2607.1	Semi standard non polar	33892256
Gibberellin A61,1TBDMS,isomer #1	C=C1C[C@]23C[C@H]1CC[C@H]2[C@]12OC(=O)[C@](C)(CC[C@H]1O)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C	2800.8	Semi standard non polar	33892256
Gibberellin A61,1TBDMS,isomer #2	C=C1C[C@]23C[C@H]1CC[C@H]2[C@]12OC(=O)[C@](C)(CC[C@H]1O[Si](C)(C)C(C)(C)C)[C@H]2[C@@H]3C(=O)O	2823.7	Semi standard non polar	33892256
Gibberellin A61,2TBDMS,isomer #1	C=C1C[C@]23C[C@H]1CC[C@H]2[C@]12OC(=O)[C@](C)(CC[C@H]1O[Si](C)(C)C(C)(C)C)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C	3062.9	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 A61 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 A61 10V, Positive-QTOF	splash10-001i-0019000000-b409db3372bab90c95fa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A61 20V, Positive-QTOF	splash10-0019-0294000000-afc36113316160ce5850	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A61 40V, Positive-QTOF	splash10-00yl-3964000000-55cecd3b57f7519ae692	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A61 10V, Negative-QTOF	splash10-001i-0009000000-b4a4a71de6294c6ea1f1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A61 20V, Negative-QTOF	splash10-001i-0009000000-b4a4a71de6294c6ea1f1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A61 40V, Negative-QTOF	splash10-00pi-2901000000-e3e542d777443bbe8bb7	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB013590

KNApSAcK ID

C00000061

Chemspider ID

65998499

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14605550

PDB ID

Not Available

ChEBI ID

142002

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 A61 (HMDB0034987)

MOL for HMDB0034987 (Gibberellin A61)

3D MOL for HMDB0034987 (Gibberellin A61)

3D SDF for HMDB0034987 (Gibberellin A61)

3D-SDF for HMDB0034987 (Gibberellin A61)

PDB for HMDB0034987 (Gibberellin A61)

3D PDB for HMDB0034987 (Gibberellin A61)

SMILES for HMDB0034987 (Gibberellin A61)

INCHI for HMDB0034987 (Gibberellin A61)

Structure for HMDB0034987 (Gibberellin A61)

3D Structure for HMDB0034987 (Gibberellin A61)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra