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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:04:21 UTC

Update Date

2022-03-07 02:55:06 UTC

HMDB ID

HMDB0036890

Secondary Accession Numbers

HMDB36890

Metabolite Identification

Common Name

Gibberellin A72

Description

Gibberellin A72, also known as GA72, 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 A72.

Structure

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

  Mrv1652307232019562D          

 28 32  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  2  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   -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  2  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
   -2.7901   -0.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7569   -0.7080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5354    1.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9  2  1  6  0  0  0
  6  2  1  6  0  0  0
  8 10  2  0  0  0  0
  1  9  1  0  0  0  0
  5 11  1  1  0  0  0
  1 12  1  1  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  6  0  0  0
 15 18  1  0  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  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 19 20  1  6  0  0  0
 21 22  1  0  0  0  0
 16 25  1  1  0  0  0
 15  5  1  0  0  0  0
 16  1  1  0  0  0  0
 22 26  1  1  0  0  0
  7 27  1  1  0  0  0
  6 28  1  0  0  0  0
M  END

HMDB0036890
     RDKit          3D
Gibberellin A72
 50 54  0  0  0  0  0  0  0  0999 V2000
    4.7310    0.1148   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4365   -0.0752   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546    0.7561    0.6038 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4653    1.9987   -0.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0794    0.0463    0.3054 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5370   -1.3971    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7402   -1.1651   -0.7953 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5649   -2.2869   -0.8497 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506   -0.6865   -2.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0964    0.0926   -2.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5035    0.5991   -0.9781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9190    0.1929   -0.9019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9096    1.0030   -1.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3005    0.6249   -1.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5812    0.1136    0.0511 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1298    1.0899    0.8856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3744   -0.5474    0.7071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6823   -1.0113    2.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0263   -1.6777   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4227   -2.8396   -0.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1767   -1.1748   -1.1412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514    0.4075    0.5593 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0052    0.1280    1.3372 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1504    1.2627    2.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9391    2.1867    2.0423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6179    1.3207    3.4152 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1799    0.9382    0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4058   -0.5448   -0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291    0.8100    1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794    2.4348    0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8077   -2.0442   -0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9259   -1.7571    1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4250   -2.9150   -0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2278   -1.6133   -2.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300   -0.1705   -2.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143   -0.4385   -2.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296    1.0055   -2.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5364    1.7090   -0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015    2.0833   -1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7167    0.8636   -2.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6598   -0.0916   -2.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498    1.5363   -1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3515   -0.6874   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3342    0.6437    1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6202   -1.6148    2.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024   -0.2413    2.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8874   -1.7539    2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6474    1.4424    0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0799   -0.8416    1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1026    2.1712    3.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  2  0
 19 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  7  2  1  0
 12 21  1  6
 11  5  1  0
 22 12  1  0
 23  5  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  1
  4 30  1  0
  6 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  1
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  6
 16 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 22 48  1  6
 23 49  1  1
 26 50  1  0
M  END

  Mrv1652307232019562D          

 28 32  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  2  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   -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  2  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
   -2.7901   -0.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7569   -0.7080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5354    1.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9  2  1  6  0  0  0
  6  2  1  6  0  0  0
  8 10  2  0  0  0  0
  1  9  1  0  0  0  0
  5 11  1  1  0  0  0
  1 12  1  1  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  6  0  0  0
 15 18  1  0  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  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 19 20  1  6  0  0  0
 21 22  1  0  0  0  0
 16 25  1  1  0  0  0
 15  5  1  0  0  0  0
 16  1  1  0  0  0  0
 22 26  1  1  0  0  0
  7 27  1  1  0  0  0
  6 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036890

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@]3(O)C[C@]1([C@H](O)C3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)CC[C@@]21OC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O7/c1-8-13(21)18-7-17(8,25)5-3-9(18)19-6-4-10(20)16(2,15(24)26-19)12(19)11(18)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11-,12-,13-,16-,17+,18-,19-/m1/s1

> <INCHI_KEY>
SISDKGXXRJQNSE-VKRREQRESA-N

> <FORMULA>
C19H24O7

> <MOLECULAR_WEIGHT>
364.394

> <EXACT_MASS>
364.152203113

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
36.00325410232173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,7S,8R,9S,10R,11S,12S)-5,7,12-trihydroxy-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>
-0.27

> <JCHEM_LOGP>
-0.673883586666666

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.705677040262017

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.109236580469818

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0419598804832386

> <JCHEM_POLAR_SURFACE_AREA>
124.29

> <JCHEM_REFRACTIVITY>
86.96839999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,7S,8R,9S,10R,11S,12S)-5,7,12-trihydroxy-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

$$$$

HMDB0036890
     RDKit          3D
Gibberellin A72
 50 54  0  0  0  0  0  0  0  0999 V2000
    4.7310    0.1148   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4365   -0.0752   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546    0.7561    0.6038 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4653    1.9987   -0.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0794    0.0463    0.3054 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5370   -1.3971    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7402   -1.1651   -0.7953 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5649   -2.2869   -0.8497 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506   -0.6865   -2.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0964    0.0926   -2.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5035    0.5991   -0.9781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9190    0.1929   -0.9019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9096    1.0030   -1.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3005    0.6249   -1.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5812    0.1136    0.0511 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1298    1.0899    0.8856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3744   -0.5474    0.7071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6823   -1.0113    2.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0263   -1.6777   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4227   -2.8396   -0.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1767   -1.1748   -1.1412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514    0.4075    0.5593 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0052    0.1280    1.3372 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1504    1.2627    2.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9391    2.1867    2.0423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6179    1.3207    3.4152 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1799    0.9382    0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4058   -0.5448   -0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291    0.8100    1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794    2.4348    0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8077   -2.0442   -0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9259   -1.7571    1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4250   -2.9150   -0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2278   -1.6133   -2.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300   -0.1705   -2.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143   -0.4385   -2.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296    1.0055   -2.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5364    1.7090   -0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015    2.0833   -1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7167    0.8636   -2.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6598   -0.0916   -2.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498    1.5363   -1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3515   -0.6874   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3342    0.6437    1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6202   -1.6148    2.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024   -0.2413    2.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8874   -1.7539    2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6474    1.4424    0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0799   -0.8416    1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1026    2.1712    3.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  2  0
 19 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  7  2  1  0
 12 21  1  6
 11  5  1  0
 22 12  1  0
 23  5  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  1
  4 30  1  0
  6 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  1
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  6
 16 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 22 48  1  6
 23 49  1  1
 26 50  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  C   UNK     0      -1.201  -0.567   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.201   2.506   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.542   1.740   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.542  -1.355   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.366  -0.134   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.870   0.973   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.870  -0.567   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.550  -2.881   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.237   0.043   0.000  0.00  0.00           O+0
HETATM   25  H   UNK     0      -1.201  -2.101   0.000  0.00  0.00           H+0
HETATM   26  O   UNK     0      -5.208  -1.329   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       3.280  -1.322   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.733   3.653   0.000  0.00  0.00           O+0
CONECT    1    9   12   16                                                  
CONECT    2    9    6                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    9   11   15                                             
CONECT    6    4    8    2   28                                             
CONECT    7    8    9   27                                                  
CONECT    8    6    7   10                                                  
CONECT    9    5    7    2    1                                             
CONECT   10    8                                                            
CONECT   11    5                                                            
CONECT   12    1   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   16   17   18    5                                             
CONECT   16   15   19   25    1                                             
CONECT   17   15   20                                                       
CONECT   18   15   21                                                       
CONECT   19   16   22   23   20                                             
CONECT   20   17   24   19                                                  
CONECT   21   18   22                                                       
CONECT   22   19   21   26                                                  
CONECT   23   19                                                            
CONECT   24   20                                                            
CONECT   25   16                                                            
CONECT   26   22                                                            
CONECT   27    7                                                            
CONECT   28    6                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   64    0
END

COMPND    HMDB0036890
HETATM    1  C1  UNL     1       4.731   0.115  -0.024  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.437  -0.075  -0.067  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.355   0.756   0.604  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.465   1.999  -0.019  1.00  0.00           O  
HETATM    5  C4  UNL     1       1.079   0.046   0.305  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.537  -1.397   0.092  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.740  -1.165  -0.795  1.00  0.00           C  
HETATM    8  O2  UNL     1       3.565  -2.287  -0.850  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.351  -0.687  -2.154  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.096   0.093  -2.234  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.503   0.599  -0.978  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.919   0.193  -0.902  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.910   1.003  -1.652  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.300   0.625  -1.316  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.581   0.114   0.051  1.00  0.00           C  
HETATM   16  O3  UNL     1      -4.130   1.090   0.886  1.00  0.00           O  
HETATM   17  C14 UNL     1      -2.374  -0.547   0.707  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.682  -1.011   2.072  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.026  -1.678  -0.179  1.00  0.00           C  
HETATM   20  O4  UNL     1      -2.423  -2.840  -0.072  1.00  0.00           O  
HETATM   21  O5  UNL     1      -1.177  -1.175  -1.141  1.00  0.00           O  
HETATM   22  C17 UNL     1      -1.251   0.408   0.559  1.00  0.00           C  
HETATM   23  C18 UNL     1       0.005   0.128   1.337  1.00  0.00           C  
HETATM   24  C19 UNL     1       0.150   1.263   2.258  1.00  0.00           C  
HETATM   25  O6  UNL     1       0.939   2.187   2.042  1.00  0.00           O  
HETATM   26  O7  UNL     1      -0.618   1.321   3.415  1.00  0.00           O  
HETATM   27  H1  UNL     1       5.180   0.938   0.532  1.00  0.00           H  
HETATM   28  H2  UNL     1       5.406  -0.545  -0.543  1.00  0.00           H  
HETATM   29  H3  UNL     1       2.629   0.810   1.680  1.00  0.00           H  
HETATM   30  H4  UNL     1       3.279   2.435   0.314  1.00  0.00           H  
HETATM   31  H5  UNL     1       0.808  -2.044  -0.368  1.00  0.00           H  
HETATM   32  H6  UNL     1       1.926  -1.757   1.073  1.00  0.00           H  
HETATM   33  H7  UNL     1       3.425  -2.915  -0.110  1.00  0.00           H  
HETATM   34  H8  UNL     1       2.228  -1.613  -2.790  1.00  0.00           H  
HETATM   35  H9  UNL     1       3.230  -0.171  -2.626  1.00  0.00           H  
HETATM   36  H10 UNL     1       0.314  -0.438  -2.857  1.00  0.00           H  
HETATM   37  H11 UNL     1       1.330   1.006  -2.868  1.00  0.00           H  
HETATM   38  H12 UNL     1       0.536   1.709  -0.880  1.00  0.00           H  
HETATM   39  H13 UNL     1      -1.702   2.083  -1.443  1.00  0.00           H  
HETATM   40  H14 UNL     1      -1.717   0.864  -2.742  1.00  0.00           H  
HETATM   41  H15 UNL     1      -3.660  -0.092  -2.112  1.00  0.00           H  
HETATM   42  H16 UNL     1      -3.950   1.536  -1.475  1.00  0.00           H  
HETATM   43  H17 UNL     1      -4.351  -0.687  -0.031  1.00  0.00           H  
HETATM   44  H18 UNL     1      -4.334   0.644   1.763  1.00  0.00           H  
HETATM   45  H19 UNL     1      -3.620  -1.615   2.033  1.00  0.00           H  
HETATM   46  H20 UNL     1      -2.802  -0.241   2.829  1.00  0.00           H  
HETATM   47  H21 UNL     1      -1.887  -1.754   2.374  1.00  0.00           H  
HETATM   48  H22 UNL     1      -1.647   1.442   0.713  1.00  0.00           H  
HETATM   49  H23 UNL     1      -0.080  -0.842   1.881  1.00  0.00           H  
HETATM   50  H24 UNL     1      -1.103   2.171   3.709  1.00  0.00           H  
CONECT    1    2    2   27   28
CONECT    2    3    7
CONECT    3    4    5   29
CONECT    4   30
CONECT    5    6   11   23
CONECT    6    7   31   32
CONECT    7    8    9
CONECT    8   33
CONECT    9   10   34   35
CONECT   10   11   36   37
CONECT   11   12   38
CONECT   12   13   21   22
CONECT   13   14   39   40
CONECT   14   15   41   42
CONECT   15   16   17   43
CONECT   16   44
CONECT   17   18   19   22
CONECT   18   45   46   47
CONECT   19   20   20   21
CONECT   22   23   48
CONECT   23   24   49
CONECT   24   25   25   26
CONECT   26   50
END

HMDB0036890
     RDKit          3D
Gibberellin A72
 50 54  0  0  0  0  0  0  0  0999 V2000
    4.7310    0.1148   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4365   -0.0752   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546    0.7561    0.6038 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4653    1.9987   -0.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0794    0.0463    0.3054 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5370   -1.3971    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7402   -1.1651   -0.7953 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5649   -2.2869   -0.8497 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506   -0.6865   -2.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0964    0.0926   -2.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5035    0.5991   -0.9781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9190    0.1929   -0.9019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9096    1.0030   -1.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3005    0.6249   -1.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5812    0.1136    0.0511 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1298    1.0899    0.8856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3744   -0.5474    0.7071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6823   -1.0113    2.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0263   -1.6777   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4227   -2.8396   -0.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1767   -1.1748   -1.1412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514    0.4075    0.5593 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0052    0.1280    1.3372 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1504    1.2627    2.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9391    2.1867    2.0423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6179    1.3207    3.4152 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1799    0.9382    0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4058   -0.5448   -0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291    0.8100    1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794    2.4348    0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8077   -2.0442   -0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9259   -1.7571    1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4250   -2.9150   -0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2278   -1.6133   -2.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300   -0.1705   -2.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143   -0.4385   -2.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296    1.0055   -2.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5364    1.7090   -0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015    2.0833   -1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7167    0.8636   -2.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6598   -0.0916   -2.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498    1.5363   -1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3515   -0.6874   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3342    0.6437    1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6202   -1.6148    2.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024   -0.2413    2.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8874   -1.7539    2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6474    1.4424    0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0799   -0.8416    1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1026    2.1712    3.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  2  0
 19 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  7  2  1  0
 12 21  1  6
 11  5  1  0
 22 12  1  0
 23  5  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  1
  4 30  1  0
  6 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  1
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  6
 16 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 22 48  1  6
 23 49  1  1
 26 50  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(1S,2S,4AR,4BR,7S,9S,9ar,10S,10ar)-2,7,9-trihydroxy-1-methyl-8-methylene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid	ChEBI
ent-3alpha,10beta,13,15alpha-Tetrahydroxy-20-norgibberell-16-ene-7,19-dioic acid 19,10-lactone	ChEBI
(1S,2S,4AR,4BR,7S,9S,9ar,10S,10ar)-2,7,9-trihydroxy-1-methyl-8-methylene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylate	Generator
ent-3a,10b,13,15a-Tetrahydroxy-20-norgibberell-16-ene-7,19-dioate 19,10-lactone	Generator
ent-3a,10b,13,15a-Tetrahydroxy-20-norgibberell-16-ene-7,19-dioic acid 19,10-lactone	Generator
ent-3alpha,10beta,13,15alpha-Tetrahydroxy-20-norgibberell-16-ene-7,19-dioate 19,10-lactone	Generator
ent-3Α,10β,13,15α-tetrahydroxy-20-norgibberell-16-ene-7,19-dioate 19,10-lactone	Generator
ent-3Α,10β,13,15α-tetrahydroxy-20-norgibberell-16-ene-7,19-dioic acid 19,10-lactone	Generator
GA72	HMDB
Gibberellin A72	HMDB

Chemical Formula

C₁₉H₂₄O₇

Average Molecular Weight

364.394

Monoisotopic Molecular Weight

364.152203113

IUPAC Name

(1R,2R,5S,7S,8R,9S,10R,11S,12S)-5,7,12-trihydroxy-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,5S,7S,8R,9S,10R,11S,12S)-5,7,12-trihydroxy-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

105593-21-3

SMILES

[H][C@@]12CC[C@]3(O)C[C@]1([C@H](O)C3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)CC[C@@]21OC3=O

InChI Identifier

InChI=1S/C19H24O7/c1-8-13(21)18-7-17(8,25)5-3-9(18)19-6-4-10(20)16(2,15(24)26-19)12(19)11(18)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11-,12-,13-,16-,17+,18-,19-/m1/s1

InChI Key

SISDKGXXRJQNSE-VKRREQRESA-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
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Lactone
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036890)

Source

Exogenous

Food

Food (HMDB: HMDB0036890)

Herb and spice

Oilseed crop

Sunflower (FooDB: FOOD00086)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0036890)

Endogenous

Animal

Animal (HMDB: HMDB0036890)

Endogenous (HMDB: HMDB0036890)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036890)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036890)

Lipid metabolism pathway (HMDB: HMDB0036890)

Cellular process

Cell signaling (HMDB: HMDB0036890)

Biochemical process

Lipid transport (HMDB: HMDB0036890)

Role

Biological role

Energy source (HMDB: HMDB0036890)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036890)

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	10.5 g/L	ALOGPS
logP	-0.27	ALOGPS
logP	-0.67	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	4.11	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	86.97 m³·mol⁻¹	ChemAxon
Polarizability	36 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]-	219.196	30932474
DeepCCS	[M+Na]+	193.645	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gibberellin A72	[H][C@@]12CC[C@]3(O)C[C@]1([C@H](O)C3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)CC[C@@]21OC3=O	4157.4	Standard polar	33892256
Gibberellin A72	[H][C@@]12CC[C@]3(O)C[C@]1([C@H](O)C3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)CC[C@@]21OC3=O	2761.7	Standard non polar	33892256
Gibberellin A72	[H][C@@]12CC[C@]3(O)C[C@]1([C@H](O)C3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)CC[C@@]21OC3=O	3216.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gibberellin A72,1TMS,isomer #1	C=C1[C@@H](O)[C@]23C[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	2818.1	Semi standard non polar	33892256
Gibberellin A72,1TMS,isomer #2	C=C1[C@@H](O[Si](C)(C)C)[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	2801.8	Semi standard non polar	33892256
Gibberellin A72,1TMS,isomer #3	C=C1[C@@H](O)[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C	2785.3	Semi standard non polar	33892256
Gibberellin A72,1TMS,isomer #4	C=C1[C@@H](O)[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CC[C@H](O[Si](C)(C)C)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	2808.8	Semi standard non polar	33892256
Gibberellin A72,2TMS,isomer #1	C=C1[C@@H](O[Si](C)(C)C)[C@]23C[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	2826.2	Semi standard non polar	33892256
Gibberellin A72,2TMS,isomer #2	C=C1[C@@H](O)[C@]23C[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@]12CC[C@H](O[Si](C)(C)C)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	2818.1	Semi standard non polar	33892256
Gibberellin A72,2TMS,isomer #3	C=C1[C@@H](O)[C@]23C[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C	2801.8	Semi standard non polar	33892256
Gibberellin A72,2TMS,isomer #4	C=C1[C@@H](O[Si](C)(C)C)[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CC[C@H](O[Si](C)(C)C)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	2807.5	Semi standard non polar	33892256
Gibberellin A72,2TMS,isomer #5	C=C1[C@@H](O[Si](C)(C)C)[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C	2786.8	Semi standard non polar	33892256
Gibberellin A72,2TMS,isomer #6	C=C1[C@@H](O)[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CC[C@H](O[Si](C)(C)C)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C	2794.0	Semi standard non polar	33892256
Gibberellin A72,3TMS,isomer #1	C=C1[C@@H](O[Si](C)(C)C)[C@]23C[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@]12CC[C@H](O[Si](C)(C)C)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	2816.8	Semi standard non polar	33892256
Gibberellin A72,3TMS,isomer #2	C=C1[C@@H](O[Si](C)(C)C)[C@]23C[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C	2800.9	Semi standard non polar	33892256
Gibberellin A72,3TMS,isomer #3	C=C1[C@@H](O)[C@]23C[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@]12CC[C@H](O[Si](C)(C)C)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C	2809.3	Semi standard non polar	33892256
Gibberellin A72,3TMS,isomer #4	C=C1[C@@H](O[Si](C)(C)C)[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CC[C@H](O[Si](C)(C)C)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C	2799.7	Semi standard non polar	33892256
Gibberellin A72,4TMS,isomer #1	C=C1[C@@H](O[Si](C)(C)C)[C@]23C[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@]12CC[C@H](O[Si](C)(C)C)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C	2820.0	Semi standard non polar	33892256
Gibberellin A72,1TBDMS,isomer #1	C=C1[C@@H](O)[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	3051.2	Semi standard non polar	33892256
Gibberellin A72,1TBDMS,isomer #2	C=C1[C@@H](O[Si](C)(C)C(C)(C)C)[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	3017.1	Semi standard non polar	33892256
Gibberellin A72,1TBDMS,isomer #3	C=C1[C@@H](O)[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C	3017.0	Semi standard non polar	33892256
Gibberellin A72,1TBDMS,isomer #4	C=C1[C@@H](O)[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	3014.0	Semi standard non polar	33892256
Gibberellin A72,2TBDMS,isomer #1	C=C1[C@@H](O[Si](C)(C)C(C)(C)C)[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	3263.6	Semi standard non polar	33892256
Gibberellin A72,2TBDMS,isomer #2	C=C1[C@@H](O)[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@]12CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	3253.6	Semi standard non polar	33892256
Gibberellin A72,2TBDMS,isomer #3	C=C1[C@@H](O)[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C	3259.0	Semi standard non polar	33892256
Gibberellin A72,2TBDMS,isomer #4	C=C1[C@@H](O[Si](C)(C)C(C)(C)C)[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	3231.5	Semi standard non polar	33892256
Gibberellin A72,2TBDMS,isomer #5	C=C1[C@@H](O[Si](C)(C)C(C)(C)C)[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C	3233.8	Semi standard non polar	33892256
Gibberellin A72,2TBDMS,isomer #6	C=C1[C@@H](O)[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C	3228.6	Semi standard non polar	33892256
Gibberellin A72,3TBDMS,isomer #1	C=C1[C@@H](O[Si](C)(C)C(C)(C)C)[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@]12CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	3465.1	Semi standard non polar	33892256
Gibberellin A72,3TBDMS,isomer #2	C=C1[C@@H](O[Si](C)(C)C(C)(C)C)[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C	3463.9	Semi standard non polar	33892256
Gibberellin A72,3TBDMS,isomer #3	C=C1[C@@H](O)[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@]12CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C	3459.8	Semi standard non polar	33892256
Gibberellin A72,3TBDMS,isomer #4	C=C1[C@@H](O[Si](C)(C)C(C)(C)C)[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C	3449.2	Semi standard non polar	33892256
Gibberellin A72,4TBDMS,isomer #1	C=C1[C@@H](O[Si](C)(C)C(C)(C)C)[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@]12CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C	3661.7	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 A72 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 A72 10V, Positive-QTOF	splash10-014i-0009000000-e6ac941a498158e56f3f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A72 20V, Positive-QTOF	splash10-0gb9-0009000000-0bf98050454fcb5a44ea	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A72 40V, Positive-QTOF	splash10-00m0-0019000000-4f7cd63bcdccd26391de	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A72 10V, Negative-QTOF	splash10-03di-0009000000-cbbc9df830dd6d6ce0ea	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A72 20V, Negative-QTOF	splash10-0bt9-0009000000-193d45e37f979e35e95b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A72 40V, Negative-QTOF	splash10-08gi-0009000000-1f0b2088bc94b4f0b616	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB015849

KNApSAcK ID

C00000072

Chemspider ID

62861393

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14160510

PDB ID

Not Available

ChEBI ID

142023

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 A72 (HMDB0036890)

MOL for HMDB0036890 (Gibberellin A72)

3D MOL for HMDB0036890 (Gibberellin A72)

3D SDF for HMDB0036890 (Gibberellin A72)

3D-SDF for HMDB0036890 (Gibberellin A72)

PDB for HMDB0036890 (Gibberellin A72)

3D PDB for HMDB0036890 (Gibberellin A72)

SMILES for HMDB0036890 (Gibberellin A72)

INCHI for HMDB0036890 (Gibberellin A72)

Structure for HMDB0036890 (Gibberellin A72)

3D Structure for HMDB0036890 (Gibberellin A72)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra