Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:11:11 UTC

Update Date

2022-03-07 02:57:02 UTC

HMDB ID

HMDB0041496

Secondary Accession Numbers

HMDB41496

Metabolite Identification

Common Name

Gibberellin A97

Description

Gibberellin A97, also known as GA97, 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 A97.

Structure

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


  Mrv1652307212019102D          

 28 31  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  1  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  0  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
    2.5353    1.9569    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
   -2.7876    0.9334    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
  9 26  1  0  0  0  0
  4 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 27  1  0  0  0  0
  2 28  1  1  0  0  0
M  END

HMDB0041496
     RDKit          3D
Gibberellin A97
 54 57  0  0  0  0  0  0  0  0999 V2000
    4.3616    0.6912   -0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3507    0.5304   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1833    1.4384    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1399    0.4029    0.4929 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8870   -0.2701    1.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1819   -0.6023    0.8197 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2418   -0.8170    1.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7984   -1.8717    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7334   -1.5853   -0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8686   -0.4361   -0.7172 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6013   -0.7742   -0.4894 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8009   -1.8017    0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2723   -1.1751   -1.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7736   -1.0664   -1.6616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2884   -1.2543   -2.9646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380    0.2682   -1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5502    0.7025    0.0971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9399    2.1660    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941   -0.0361    1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9275   -0.9517    1.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7152    0.2447    2.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003    0.6150   -0.1469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1623    1.0406    0.9002 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1011    2.4854    1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214    3.2865    0.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344    2.9582    2.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4320    1.5564   -1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927   -0.0012   -1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998    1.8042   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526    2.2311    0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0962    0.4834    2.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -1.1893    1.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8961   -1.4483    1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892   -2.6135    0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7411   -2.2392   -0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2869   -1.4433   -1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853   -2.5605   -1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.2592   -1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266   -2.3952    0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -1.4749    1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044   -2.5713    0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479   -2.2687   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9170   -0.5534   -2.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1926   -1.8437   -0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7370   -1.9776   -3.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3225    0.2597   -1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9399    1.0288   -1.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6066    2.6111    1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7505    2.7537   -0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0695    2.1372    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6566   -0.5202    3.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917    1.2247   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4591    0.6862    1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959    3.8767    2.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  1
 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
  6  2  1  0
 22 11  1  0
 10  4  1  0
 23  4  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  6
 12 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  1
 15 45  1  0
 16 46  1  0
 16 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
 21 51  1  0
 22 52  1  6
 23 53  1  1
 26 54  1  0
M  END


  Mrv1652307212019102D          

 28 31  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  1  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  0  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
    2.5353    1.9569    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
   -2.7876    0.9334    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
  9 26  1  0  0  0  0
  4 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 27  1  0  0  0  0
  2 28  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0041496

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O6/c1-10-6-19-9-20(10,26)5-4-12(19)17(2)7-11(21)8-18(3,16(24)25)14(17)13(19)15(22)23/h11-14,21,26H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/t11-,12-,13+,14-,17-,18+,19-,20-/m0/s1

> <INCHI_KEY>
DBFXNHHIIKEXPP-JOJUGDBLSA-N

> <FORMULA>
C20H28O6

> <MOLECULAR_WEIGHT>
364.438

> <EXACT_MASS>
364.188588622

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.91470778093486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,3S,4R,6S,8S,9S,12S)-6,12-dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-2,4-dicarboxylic acid

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
1.0399883206666676

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.684356219660647

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.014354769437866

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9048846045134521

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
92.20009999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,4R,6S,8S,9S,12S)-6,12-dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-2,4-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041496
     RDKit          3D
Gibberellin A97
 54 57  0  0  0  0  0  0  0  0999 V2000
    4.3616    0.6912   -0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3507    0.5304   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1833    1.4384    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1399    0.4029    0.4929 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8870   -0.2701    1.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1819   -0.6023    0.8197 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2418   -0.8170    1.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7984   -1.8717    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7334   -1.5853   -0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8686   -0.4361   -0.7172 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6013   -0.7742   -0.4894 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8009   -1.8017    0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2723   -1.1751   -1.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7736   -1.0664   -1.6616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2884   -1.2543   -2.9646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380    0.2682   -1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5502    0.7025    0.0971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9399    2.1660    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941   -0.0361    1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9275   -0.9517    1.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7152    0.2447    2.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003    0.6150   -0.1469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1623    1.0406    0.9002 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1011    2.4854    1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214    3.2865    0.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344    2.9582    2.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4320    1.5564   -1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927   -0.0012   -1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998    1.8042   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526    2.2311    0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0962    0.4834    2.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -1.1893    1.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8961   -1.4483    1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892   -2.6135    0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7411   -2.2392   -0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2869   -1.4433   -1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853   -2.5605   -1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.2592   -1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266   -2.3952    0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -1.4749    1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044   -2.5713    0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479   -2.2687   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9170   -0.5534   -2.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1926   -1.8437   -0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7370   -1.9776   -3.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3225    0.2597   -1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9399    1.0288   -1.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6066    2.6111    1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7505    2.7537   -0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0695    2.1372    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6566   -0.5202    3.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917    1.2247   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4591    0.6862    1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959    3.8767    2.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  1
 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
  6  2  1  0
 22 11  1  0
 10  4  1  0
 23  4  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  6
 12 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  1
 15 45  1  0
 16 46  1  0
 16 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
 21 51  1  0
 22 52  1  6
 23 53  1  1
 26 54  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       4.733   3.653   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.290  -3.653   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.204   1.742   0.000  0.00  0.00           O+0
CONECT    1    2   17                                                       
CONECT    2    1    3   28                                                  
CONECT    3    2   20                                                       
CONECT    4   12   18   24                                                  
CONECT    5   12    9                                                       
CONECT    6    7    8                                                       
CONECT    7    6    9                                                       
CONECT    8    6   12   14   17                                             
CONECT    9    7   11    5   26                                             
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   27                                                  
CONECT   25   24                                                            
CONECT   26    9                                                            
CONECT   27   24                                                            
CONECT   28    2                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0041496
HETATM    1  C1  UNL     1       4.362   0.691  -0.956  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.351   0.530  -0.126  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.183   1.438   0.034  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.140   0.403   0.493  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.887  -0.270   1.589  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.182  -0.602   0.820  1.00  0.00           C  
HETATM    7  O1  UNL     1       4.242  -0.817   1.646  1.00  0.00           O  
HETATM    8  C7  UNL     1       2.798  -1.872   0.049  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.733  -1.585  -0.966  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.869  -0.436  -0.717  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.601  -0.774  -0.489  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.801  -1.802   0.556  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.272  -1.175  -1.784  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.774  -1.066  -1.662  1.00  0.00           C  
HETATM   15  O2  UNL     1      -3.288  -1.254  -2.965  1.00  0.00           O  
HETATM   16  C14 UNL     1      -3.238   0.268  -1.207  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.550   0.703   0.097  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.940   2.166   0.261  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.094  -0.036   1.230  1.00  0.00           C  
HETATM   20  O3  UNL     1      -3.928  -0.952   1.042  1.00  0.00           O  
HETATM   21  O4  UNL     1      -2.715   0.245   2.529  1.00  0.00           O  
HETATM   22  C18 UNL     1      -1.100   0.615  -0.147  1.00  0.00           C  
HETATM   23  C19 UNL     1      -0.162   1.041   0.900  1.00  0.00           C  
HETATM   24  C20 UNL     1       0.101   2.485   1.027  1.00  0.00           C  
HETATM   25  O5  UNL     1      -0.221   3.286   0.126  1.00  0.00           O  
HETATM   26  O6  UNL     1       0.734   2.958   2.197  1.00  0.00           O  
HETATM   27  H1  UNL     1       4.432   1.556  -1.637  1.00  0.00           H  
HETATM   28  H2  UNL     1       5.193  -0.001  -1.036  1.00  0.00           H  
HETATM   29  H3  UNL     1       1.800   1.804  -0.948  1.00  0.00           H  
HETATM   30  H4  UNL     1       2.353   2.231   0.757  1.00  0.00           H  
HETATM   31  H5  UNL     1       2.096   0.483   2.370  1.00  0.00           H  
HETATM   32  H6  UNL     1       1.462  -1.189   1.985  1.00  0.00           H  
HETATM   33  H7  UNL     1       4.896  -1.448   1.306  1.00  0.00           H  
HETATM   34  H8  UNL     1       2.489  -2.613   0.816  1.00  0.00           H  
HETATM   35  H9  UNL     1       3.741  -2.239  -0.398  1.00  0.00           H  
HETATM   36  H10 UNL     1       2.287  -1.443  -1.944  1.00  0.00           H  
HETATM   37  H11 UNL     1       1.185  -2.561  -1.132  1.00  0.00           H  
HETATM   38  H12 UNL     1       0.853   0.259  -1.597  1.00  0.00           H  
HETATM   39  H13 UNL     1      -1.727  -2.395   0.297  1.00  0.00           H  
HETATM   40  H14 UNL     1      -0.866  -1.475   1.588  1.00  0.00           H  
HETATM   41  H15 UNL     1       0.004  -2.571   0.529  1.00  0.00           H  
HETATM   42  H16 UNL     1      -1.048  -2.269  -1.925  1.00  0.00           H  
HETATM   43  H17 UNL     1      -0.917  -0.553  -2.607  1.00  0.00           H  
HETATM   44  H18 UNL     1      -3.193  -1.844  -0.993  1.00  0.00           H  
HETATM   45  H19 UNL     1      -2.737  -1.978  -3.384  1.00  0.00           H  
HETATM   46  H20 UNL     1      -4.322   0.260  -1.101  1.00  0.00           H  
HETATM   47  H21 UNL     1      -2.940   1.029  -1.981  1.00  0.00           H  
HETATM   48  H22 UNL     1      -2.607   2.611   1.194  1.00  0.00           H  
HETATM   49  H23 UNL     1      -2.750   2.754  -0.656  1.00  0.00           H  
HETATM   50  H24 UNL     1      -4.070   2.137   0.343  1.00  0.00           H  
HETATM   51  H25 UNL     1      -2.657  -0.520   3.202  1.00  0.00           H  
HETATM   52  H26 UNL     1      -0.892   1.225  -1.069  1.00  0.00           H  
HETATM   53  H27 UNL     1      -0.459   0.686   1.925  1.00  0.00           H  
HETATM   54  H28 UNL     1       0.496   3.877   2.519  1.00  0.00           H  
CONECT    1    2    2   27   28
CONECT    2    3    6
CONECT    3    4   29   30
CONECT    4    5   10   23
CONECT    5    6   31   32
CONECT    6    7    8
CONECT    7   33
CONECT    8    9   34   35
CONECT    9   10   36   37
CONECT   10   11   38
CONECT   11   12   13   22
CONECT   12   39   40   41
CONECT   13   14   42   43
CONECT   14   15   16   44
CONECT   15   45
CONECT   16   17   46   47
CONECT   17   18   19   22
CONECT   18   48   49   50
CONECT   19   20   20   21
CONECT   21   51
CONECT   22   23   52
CONECT   23   24   53
CONECT   24   25   25   26
CONECT   26   54
END

HMDB0041496
     RDKit          3D
Gibberellin A97
 54 57  0  0  0  0  0  0  0  0999 V2000
    4.3616    0.6912   -0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3507    0.5304   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1833    1.4384    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1399    0.4029    0.4929 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8870   -0.2701    1.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1819   -0.6023    0.8197 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2418   -0.8170    1.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7984   -1.8717    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7334   -1.5853   -0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8686   -0.4361   -0.7172 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6013   -0.7742   -0.4894 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8009   -1.8017    0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2723   -1.1751   -1.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7736   -1.0664   -1.6616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2884   -1.2543   -2.9646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380    0.2682   -1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5502    0.7025    0.0971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9399    2.1660    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941   -0.0361    1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9275   -0.9517    1.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7152    0.2447    2.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003    0.6150   -0.1469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1623    1.0406    0.9002 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1011    2.4854    1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214    3.2865    0.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344    2.9582    2.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4320    1.5564   -1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927   -0.0012   -1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998    1.8042   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526    2.2311    0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0962    0.4834    2.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -1.1893    1.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8961   -1.4483    1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892   -2.6135    0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7411   -2.2392   -0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2869   -1.4433   -1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853   -2.5605   -1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.2592   -1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266   -2.3952    0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -1.4749    1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044   -2.5713    0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479   -2.2687   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9170   -0.5534   -2.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1926   -1.8437   -0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7370   -1.9776   -3.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3225    0.2597   -1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9399    1.0288   -1.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6066    2.6111    1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7505    2.7537   -0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0695    2.1372    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6566   -0.5202    3.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917    1.2247   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4591    0.6862    1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959    3.8767    2.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  1
 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
  6  2  1  0
 22 11  1  0
 10  4  1  0
 23  4  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  6
 12 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  1
 15 45  1  0
 16 46  1  0
 16 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
 21 51  1  0
 22 52  1  6
 23 53  1  1
 26 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(1alpha,3beta,4Aalpha,4bbeta,10beta)-3,7-dihydroxy-1,4a-dimethyl-8-methylenegibbane-1,10-dicarboxylic acid	HMDB
(1Α,3β,4aα,4bβ,10β)-3,7-dihydroxy-1,4a-dimethyl-8-methylenegibbane-1,10-dicarboxylic acid	HMDB
GA97	HMDB
Gibberellin A97	HMDB

Chemical Formula

C₂₀H₂₈O₆

Average Molecular Weight

364.438

Monoisotopic Molecular Weight

364.188588622

IUPAC Name

(1S,2S,3S,4R,6S,8S,9S,12S)-6,12-dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-2,4-dicarboxylic acid

Traditional Name

(1S,2S,3S,4R,6S,8S,9S,12S)-6,12-dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-2,4-dicarboxylic acid

CAS Registry Number

128533-05-1

SMILES

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

InChI Identifier

InChI=1S/C20H28O6/c1-10-6-19-9-20(10,26)5-4-12(19)17(2)7-11(21)8-18(3,16(24)25)14(17)13(19)15(22)23/h11-14,21,26H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/t11-,12-,13+,14-,17-,18+,19-,20-/m0/s1

InChI Key

DBFXNHHIIKEXPP-JOJUGDBLSA-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
Tertiary alcohol
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

Cell membrane (HMDB: HMDB0041496)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041496)

Source

Endogenous

Endogenous (HMDB: HMDB0041496)

Plant

Animal

Animal (HMDB: HMDB0041496)

Exogenous

Food

Food (HMDB: HMDB0041496)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0041496)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0041496)

Cellular process

Cell signaling (HMDB: HMDB0041496)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0041496)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041496)

Nutrient

Nutrient (HMDB: HMDB0041496)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041496)

Emulsifier (HMDB: HMDB0041496)

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	1.84 g/L	ALOGPS
logP	0.8	ALOGPS
logP	1.04	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	4.01	ChemAxon
pKa (Strongest Basic)	-0.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.06 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	92.2 m³·mol⁻¹	ChemAxon
Polarizability	37.91 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]-	218.724	30932474
DeepCCS	[M+Na]+	193.059	30932474
AllCCS	[M+H]+	184.8	32859911
AllCCS	[M+H-H2O]+	182.3	32859911
AllCCS	[M+NH4]+	187.2	32859911
AllCCS	[M+Na]+	187.8	32859911
AllCCS	[M-H]-	188.3	32859911
AllCCS	[M+Na-2H]-	188.5	32859911
AllCCS	[M+HCOO]-	188.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gibberellin A97	[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@@]2(C)C[C@H](O)C[C@@]1(C)C(O)=O	4095.3	Standard polar	33892256
Gibberellin A97	[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@@]2(C)C[C@H](O)C[C@@]1(C)C(O)=O	2716.6	Standard non polar	33892256
Gibberellin A97	[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@@]2(C)C[C@H](O)C[C@@]1(C)C(O)=O	3002.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gibberellin A97,1TMS,isomer #1	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@]1(C)C[C@H](O)C[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	2843.1	Semi standard non polar	33892256
Gibberellin A97,1TMS,isomer #2	C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C)C[C@H](O)C[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C	2774.1	Semi standard non polar	33892256
Gibberellin A97,1TMS,isomer #3	C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C)C[C@H](O[Si](C)(C)C)C[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	2785.5	Semi standard non polar	33892256
Gibberellin A97,1TMS,isomer #4	C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C)C[C@H](O)C[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O	2786.3	Semi standard non polar	33892256
Gibberellin A97,2TMS,isomer #1	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@]1(C)C[C@H](O[Si](C)(C)C)C[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	2768.7	Semi standard non polar	33892256
Gibberellin A97,2TMS,isomer #2	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@]1(C)C[C@H](O)C[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O	2784.2	Semi standard non polar	33892256
Gibberellin A97,2TMS,isomer #3	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@]1(C)C[C@H](O)C[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C	2761.6	Semi standard non polar	33892256
Gibberellin A97,2TMS,isomer #4	C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C)C[C@H](O[Si](C)(C)C)C[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C	2735.2	Semi standard non polar	33892256
Gibberellin A97,2TMS,isomer #5	C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C)C[C@H](O)C[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C	2751.2	Semi standard non polar	33892256
Gibberellin A97,2TMS,isomer #6	C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C)C[C@H](O[Si](C)(C)C)C[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O	2744.2	Semi standard non polar	33892256
Gibberellin A97,3TMS,isomer #1	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@]1(C)C[C@H](O[Si](C)(C)C)C[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O	2761.5	Semi standard non polar	33892256
Gibberellin A97,3TMS,isomer #2	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@]1(C)C[C@H](O[Si](C)(C)C)C[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C	2756.2	Semi standard non polar	33892256
Gibberellin A97,3TMS,isomer #3	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@]1(C)C[C@H](O)C[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C	2759.8	Semi standard non polar	33892256
Gibberellin A97,3TMS,isomer #4	C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C)C[C@H](O[Si](C)(C)C)C[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C	2745.8	Semi standard non polar	33892256
Gibberellin A97,4TMS,isomer #1	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@]1(C)C[C@H](O[Si](C)(C)C)C[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C	2788.2	Semi standard non polar	33892256
Gibberellin A97,1TBDMS,isomer #1	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@]1(C)C[C@H](O)C[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	3065.5	Semi standard non polar	33892256
Gibberellin A97,1TBDMS,isomer #2	C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C)C[C@H](O)C[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C	3009.9	Semi standard non polar	33892256
Gibberellin A97,1TBDMS,isomer #3	C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C)C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	3003.4	Semi standard non polar	33892256
Gibberellin A97,1TBDMS,isomer #4	C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C)C[C@H](O)C[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O	3031.8	Semi standard non polar	33892256
Gibberellin A97,2TBDMS,isomer #1	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@]1(C)C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	3216.4	Semi standard non polar	33892256
Gibberellin A97,2TBDMS,isomer #2	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@]1(C)C[C@H](O)C[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O	3245.7	Semi standard non polar	33892256
Gibberellin A97,2TBDMS,isomer #3	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@]1(C)C[C@H](O)C[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C	3222.7	Semi standard non polar	33892256
Gibberellin A97,2TBDMS,isomer #4	C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C)C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C	3184.2	Semi standard non polar	33892256
Gibberellin A97,2TBDMS,isomer #5	C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C)C[C@H](O)C[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	3209.2	Semi standard non polar	33892256
Gibberellin A97,2TBDMS,isomer #6	C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C)C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O	3193.9	Semi standard non polar	33892256
Gibberellin A97,3TBDMS,isomer #1	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@]1(C)C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O	3427.0	Semi standard non polar	33892256
Gibberellin A97,3TBDMS,isomer #2	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@]1(C)C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C	3424.8	Semi standard non polar	33892256
Gibberellin A97,3TBDMS,isomer #3	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@]1(C)C[C@H](O)C[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	3440.1	Semi standard non polar	33892256
Gibberellin A97,3TBDMS,isomer #4	C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C)C[C@H](O[Si](C)(C)C(C)(C)C)C[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	3402.7	Semi standard non polar	33892256
Gibberellin A97,4TBDMS,isomer #1	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@]1(C)C[C@H](O[Si](C)(C)C(C)(C)C)C[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	3622.6	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 A97 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 A97 10V, Positive-QTOF	splash10-014i-0009000000-8ba3666cf17107921dc4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A97 20V, Positive-QTOF	splash10-0gb9-0019000000-94091b27aa245c74bad8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A97 40V, Positive-QTOF	splash10-014i-0039000000-f102151d56a2aecfa77a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A97 10V, Negative-QTOF	splash10-03di-0009000000-91feade0a2e52da626f8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A97 20V, Negative-QTOF	splash10-03di-0009000000-1a935de3d97f25b33586	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A97 40V, Negative-QTOF	splash10-03di-2019000000-34abc9f4e2095b315916	2021-09-23	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

FDB021466

KNApSAcK ID

C00000298

Chemspider ID

103885188

KEGG Compound ID

Not Available

BioCyc ID

CPD-477

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25203278

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Gibberellin A97 (HMDB0041496)

MOL for HMDB0041496 (Gibberellin A97)

3D MOL for HMDB0041496 (Gibberellin A97)

3D SDF for HMDB0041496 (Gibberellin A97)

3D-SDF for HMDB0041496 (Gibberellin A97)

PDB for HMDB0041496 (Gibberellin A97)

3D PDB for HMDB0041496 (Gibberellin A97)

SMILES for HMDB0041496 (Gibberellin A97)

INCHI for HMDB0041496 (Gibberellin A97)

Structure for HMDB0041496 (Gibberellin A97)

3D Structure for HMDB0041496 (Gibberellin A97)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra