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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:08:26 UTC

Update Date

2022-03-07 02:55:07 UTC

HMDB ID

HMDB0036945

Secondary Accession Numbers

HMDB36945

Metabolite Identification

Common Name

Gibberellin A125

Description

Gibberellin A125, also known as GA125, 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 A125.

Structure

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


  Mrv1652307212023552D          

 29 32  0  0  0  0            999 V2000
   -1.3586    0.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0731    0.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0731   -0.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402   -0.5590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0860    0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767    1.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400    1.8840    0.0000 C   0  0  1  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
    1.1893    2.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728    1.7604    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
  7 28  1  6  0  0  0
 15 29  2  0  0  0  0
M  END

HMDB0036945
     RDKit          3D
Gibberellin A125
 53 56  0  0  0  0  0  0  0  0999 V2000
   -4.1607    2.2291    0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1578    1.4504    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8105    1.2945    1.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9511    0.6026    0.1342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7440    0.7433   -1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657    0.5050   -0.6027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1133    0.8073   -1.5524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2451   -0.9207   -0.1178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1695   -1.6490   -0.8697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166   -1.6414   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822   -0.8758    0.3998 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5501   -1.1639   -0.2301 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5419   -1.3799   -1.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590   -2.5366   -2.0724 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2426   -2.3587    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824   -2.3823    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784   -1.2476   -0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228    0.1162   -0.2189 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6843    0.4325    0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0041    1.1456   -1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4973    0.8345   -2.3872 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678    2.5020   -1.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357    0.0302    0.2536 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4381    1.1997    0.0377 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5651    2.1186    1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7527    3.3546    1.0922 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715    1.5839    2.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0717    2.2074    0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1026    2.8993    1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8720    0.6540    2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593    2.3236    1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685   -0.0327   -1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6352    1.7434   -1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8595    0.5546   -2.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6343   -0.9041    0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2203   -2.5433   -0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0432   -2.5734    0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483   -1.9970   -1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6947   -1.0386    1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780   -0.6470   -2.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823   -2.1417    1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010   -3.2963    0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3304   -2.5321    0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555   -3.3175   -0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9921   -1.3396   -1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026   -1.2425   -0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6349    0.8295    0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372    1.2517    1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8510   -0.4764    1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4794    3.1746   -0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797   -0.1260    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5920    1.7203   -0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163    2.0556    3.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 13 14  2  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  6
 20 21  2  0
 20 22  1  0
 18 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  6  2  1  0
 23 12  1  0
 11  4  1  0
 24  4  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
  8 35  1  1
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  1
 13 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 22 50  1  0
 23 51  1  1
 24 52  1  6
 27 53  1  0
M  END


  Mrv1652307212023552D          

 29 32  0  0  0  0            999 V2000
   -1.3586    0.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0731    0.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0731   -0.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402   -0.5590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0860    0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767    1.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400    1.8840    0.0000 C   0  0  1  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
    1.1893    2.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728    1.7604    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
  7 28  1  6  0  0  0
 15 29  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036945

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O7/c1-10-7-19-8-20(10,27)12(22)6-11(19)18(9-21)5-3-4-17(2,16(25)26)14(18)13(19)15(23)24/h9,11-14,22,27H,1,3-8H2,2H3,(H,23,24)(H,25,26)/t11-,12-,13+,14+,17+,18+,19-,20-/m0/s1

> <INCHI_KEY>
RYEQDBJAVSWVOI-ARCJWRNYSA-N

> <FORMULA>
C20H26O7

> <MOLECULAR_WEIGHT>
378.421

> <EXACT_MASS>
378.167853177

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
37.865859620360396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
0.38487958733333316

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.521676792034154

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.855527326738641

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2688014222075203

> <JCHEM_POLAR_SURFACE_AREA>
132.13

> <JCHEM_REFRACTIVITY>
92.68389999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036945
     RDKit          3D
Gibberellin A125
 53 56  0  0  0  0  0  0  0  0999 V2000
   -4.1607    2.2291    0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1578    1.4504    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8105    1.2945    1.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9511    0.6026    0.1342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7440    0.7433   -1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657    0.5050   -0.6027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1133    0.8073   -1.5524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2451   -0.9207   -0.1178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1695   -1.6490   -0.8697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166   -1.6414   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822   -0.8758    0.3998 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5501   -1.1639   -0.2301 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5419   -1.3799   -1.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590   -2.5366   -2.0724 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2426   -2.3587    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824   -2.3823    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784   -1.2476   -0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228    0.1162   -0.2189 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6843    0.4325    0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0041    1.1456   -1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4973    0.8345   -2.3872 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678    2.5020   -1.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357    0.0302    0.2536 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4381    1.1997    0.0377 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5651    2.1186    1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7527    3.3546    1.0922 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715    1.5839    2.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0717    2.2074    0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1026    2.8993    1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8720    0.6540    2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593    2.3236    1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685   -0.0327   -1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6352    1.7434   -1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8595    0.5546   -2.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6343   -0.9041    0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2203   -2.5433   -0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0432   -2.5734    0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483   -1.9970   -1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6947   -1.0386    1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780   -0.6470   -2.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823   -2.1417    1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010   -3.2963    0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3304   -2.5321    0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555   -3.3175   -0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9921   -1.3396   -1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026   -1.2425   -0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6349    0.8295    0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372    1.2517    1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8510   -0.4764    1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4794    3.1746   -0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797   -0.1260    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5920    1.7203   -0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163    2.0556    3.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 13 14  2  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  6
 20 21  2  0
 20 22  1  0
 18 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  6  2  1  0
 23 12  1  0
 11  4  1  0
 24  4  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
  8 35  1  1
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  1
 13 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 22 50  1  0
 23 51  1  1
 24 52  1  6
 27 53  1  0
M  END

HEADER    PROTEIN                                 21-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUL-20         0                                  
HETATM    1  C   UNK     0      -2.536   1.742   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.870   0.972   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.870  -0.567   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.262  -1.043   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.027   1.750   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.703   2.933   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.128   3.517   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.271   1.455   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.473   2.767   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.695   0.103   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.725   1.247   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.158   0.195   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.204   0.816   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0      -0.214  -0.007   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0      -1.199   2.519   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0      -1.199  -2.113   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0      -1.202   0.972   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.202  -0.567   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.533  -2.877   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.536  -1.337   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.869  -2.109   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.204  -1.340   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -3.867  -3.649   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.739  -2.507   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.246  -2.826   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       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       2.220   5.054   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.136   3.286   0.000  0.00  0.00           O+0
CONECT    1    2   17                                                       
CONECT    2    1    3                                                       
CONECT    3    2   20                                                       
CONECT    4   12   18   24                                                  
CONECT    5   12    9                                                       
CONECT    6    7    8                                                       
CONECT    7    6    9   28                                                  
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   29                                                       
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    7                                                            
CONECT   29   15                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0036945
HETATM    1  C1  UNL     1      -4.161   2.229   0.885  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.158   1.450   0.544  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.810   1.295   1.162  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.951   0.603   0.134  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.744   0.743  -1.138  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.166   0.505  -0.603  1.00  0.00           C  
HETATM    7  O1  UNL     1      -4.113   0.807  -1.552  1.00  0.00           O  
HETATM    8  C7  UNL     1      -3.245  -0.921  -0.118  1.00  0.00           C  
HETATM    9  O2  UNL     1      -4.170  -1.649  -0.870  1.00  0.00           O  
HETATM   10  C8  UNL     1      -1.917  -1.641  -0.200  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.782  -0.876   0.400  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.550  -1.164  -0.230  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.542  -1.380  -1.659  1.00  0.00           C  
HETATM   14  O3  UNL     1       0.359  -2.537  -2.072  1.00  0.00           O  
HETATM   15  C12 UNL     1       1.243  -2.359   0.428  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.682  -2.382   0.064  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.178  -1.248  -0.739  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.723   0.116  -0.219  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.684   0.433   0.942  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.004   1.146  -1.249  1.00  0.00           C  
HETATM   21  O4  UNL     1       3.497   0.834  -2.387  1.00  0.00           O  
HETATM   22  O5  UNL     1       2.768   2.502  -1.084  1.00  0.00           O  
HETATM   23  C18 UNL     1       1.336   0.030   0.254  1.00  0.00           C  
HETATM   24  C19 UNL     1       0.438   1.200   0.038  1.00  0.00           C  
HETATM   25  C20 UNL     1       0.565   2.119   1.201  1.00  0.00           C  
HETATM   26  O6  UNL     1       0.753   3.355   1.092  1.00  0.00           O  
HETATM   27  O7  UNL     1       0.471   1.584   2.460  1.00  0.00           O  
HETATM   28  H1  UNL     1      -5.072   2.207   0.314  1.00  0.00           H  
HETATM   29  H2  UNL     1      -4.103   2.899   1.729  1.00  0.00           H  
HETATM   30  H3  UNL     1      -1.872   0.654   2.052  1.00  0.00           H  
HETATM   31  H4  UNL     1      -1.459   2.324   1.381  1.00  0.00           H  
HETATM   32  H5  UNL     1      -1.568  -0.033  -1.876  1.00  0.00           H  
HETATM   33  H6  UNL     1      -1.635   1.743  -1.570  1.00  0.00           H  
HETATM   34  H7  UNL     1      -3.860   0.555  -2.469  1.00  0.00           H  
HETATM   35  H8  UNL     1      -3.634  -0.904   0.933  1.00  0.00           H  
HETATM   36  H9  UNL     1      -4.220  -2.543  -0.445  1.00  0.00           H  
HETATM   37  H10 UNL     1      -2.043  -2.573   0.426  1.00  0.00           H  
HETATM   38  H11 UNL     1      -1.748  -1.997  -1.223  1.00  0.00           H  
HETATM   39  H12 UNL     1      -0.695  -1.039   1.490  1.00  0.00           H  
HETATM   40  H13 UNL     1       0.678  -0.647  -2.444  1.00  0.00           H  
HETATM   41  H14 UNL     1       1.182  -2.142   1.535  1.00  0.00           H  
HETATM   42  H15 UNL     1       0.701  -3.296   0.261  1.00  0.00           H  
HETATM   43  H16 UNL     1       3.330  -2.532   0.974  1.00  0.00           H  
HETATM   44  H17 UNL     1       2.856  -3.317  -0.541  1.00  0.00           H  
HETATM   45  H18 UNL     1       2.992  -1.340  -1.844  1.00  0.00           H  
HETATM   46  H19 UNL     1       4.303  -1.242  -0.670  1.00  0.00           H  
HETATM   47  H20 UNL     1       4.635   0.830   0.522  1.00  0.00           H  
HETATM   48  H21 UNL     1       3.237   1.252   1.529  1.00  0.00           H  
HETATM   49  H22 UNL     1       3.851  -0.476   1.556  1.00  0.00           H  
HETATM   50  H23 UNL     1       3.479   3.175  -0.826  1.00  0.00           H  
HETATM   51  H24 UNL     1       1.380  -0.126   1.378  1.00  0.00           H  
HETATM   52  H25 UNL     1       0.592   1.720  -0.931  1.00  0.00           H  
HETATM   53  H26 UNL     1       0.116   2.056   3.275  1.00  0.00           H  
CONECT    1    2    2   28   29
CONECT    2    3    6
CONECT    3    4   30   31
CONECT    4    5   11   24
CONECT    5    6   32   33
CONECT    6    7    8
CONECT    7   34
CONECT    8    9   10   35
CONECT    9   36
CONECT   10   11   37   38
CONECT   11   12   39
CONECT   12   13   15   23
CONECT   13   14   14   40
CONECT   15   16   41   42
CONECT   16   17   43   44
CONECT   17   18   45   46
CONECT   18   19   20   23
CONECT   19   47   48   49
CONECT   20   21   21   22
CONECT   22   50
CONECT   23   24   51
CONECT   24   25   52
CONECT   25   26   26   27
CONECT   27   53
END

HMDB0036945
     RDKit          3D
Gibberellin A125
 53 56  0  0  0  0  0  0  0  0999 V2000
   -4.1607    2.2291    0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1578    1.4504    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8105    1.2945    1.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9511    0.6026    0.1342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7440    0.7433   -1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657    0.5050   -0.6027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1133    0.8073   -1.5524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2451   -0.9207   -0.1178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1695   -1.6490   -0.8697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166   -1.6414   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822   -0.8758    0.3998 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5501   -1.1639   -0.2301 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5419   -1.3799   -1.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590   -2.5366   -2.0724 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2426   -2.3587    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824   -2.3823    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784   -1.2476   -0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228    0.1162   -0.2189 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6843    0.4325    0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0041    1.1456   -1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4973    0.8345   -2.3872 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678    2.5020   -1.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357    0.0302    0.2536 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4381    1.1997    0.0377 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5651    2.1186    1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7527    3.3546    1.0922 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715    1.5839    2.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0717    2.2074    0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1026    2.8993    1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8720    0.6540    2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593    2.3236    1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685   -0.0327   -1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6352    1.7434   -1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8595    0.5546   -2.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6343   -0.9041    0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2203   -2.5433   -0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0432   -2.5734    0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483   -1.9970   -1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6947   -1.0386    1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780   -0.6470   -2.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823   -2.1417    1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010   -3.2963    0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3304   -2.5321    0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555   -3.3175   -0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9921   -1.3396   -1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026   -1.2425   -0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6349    0.8295    0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372    1.2517    1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8510   -0.4764    1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4794    3.1746   -0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797   -0.1260    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5920    1.7203   -0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163    2.0556    3.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 13 14  2  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  6
 20 21  2  0
 20 22  1  0
 18 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  6  2  1  0
 23 12  1  0
 11  4  1  0
 24  4  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
  8 35  1  1
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  1
 13 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 22 50  1  0
 23 51  1  1
 24 52  1  6
 27 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(1alpha,4Aalpha,4bbeta,6alpha,10beta)-4a-formyl-6,7-dihydroxy-1-methyl-8-methylenegibbane-1,10-dicarboxylic acid	HMDB
(1Α,4aα,4bβ,6α,10β)-4a-formyl-6,7-dihydroxy-1-methyl-8-methylenegibbane-1,10-dicarboxylic acid	HMDB
GA125	HMDB
Gibberellin A125	HMDB

Chemical Formula

C₂₀H₂₆O₇

Average Molecular Weight

378.421

Monoisotopic Molecular Weight

378.167853177

IUPAC Name

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

Traditional Name

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

CAS Registry Number

328058-47-5

SMILES

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

InChI Identifier

InChI=1S/C20H26O7/c1-10-7-19-8-20(10,27)12(22)6-11(19)18(9-21)5-3-4-17(2,16(25)26)14(18)13(19)15(23)24/h9,11-14,22,27H,1,3-8H2,2H3,(H,23,24)(H,25,26)/t11-,12-,13+,14+,17+,18+,19-,20-/m0/s1

InChI Key

RYEQDBJAVSWVOI-ARCJWRNYSA-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
1,2-diol
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aldehyde
Alcohol
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036945)

Source

Endogenous

Endogenous (HMDB: HMDB0036945)

Plant

Plant (HMDB: HMDB0036945)

Animal

Animal (HMDB: HMDB0036945)

Exogenous

Food

Food (HMDB: HMDB0036945)

Fruit

Berry

Strawberry (FooDB: FOOD00083)

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0036945)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036945)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036945)

Lipid metabolism pathway (HMDB: HMDB0036945)

Cellular process

Cell signaling (HMDB: HMDB0036945)

Biochemical process

Lipid transport (HMDB: HMDB0036945)

Role

Biological role

Energy source (HMDB: HMDB0036945)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036945)

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	2.47 g/L	ALOGPS
logP	0.31	ALOGPS
logP	0.38	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	3.86	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	132.13 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	92.68 m³·mol⁻¹	ChemAxon
Polarizability	37.87 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]-	218.631	30932474
DeepCCS	[M+Na]+	193.552	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.94 minutes	32390414
Predicted by Siyang on May 30, 2022	11.0275 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.79 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	107.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1836.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	190.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	141.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	162.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	135.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	382.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	498.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	136.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	812.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	375.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1293.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	263.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	334.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	333.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	189.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	174.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gibberellin A125	[H][C@@]12C[C@H](O)[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@]2(CCC[C@@]1(C)C(O)=O)C=O	3886.2	Standard polar	33892256
Gibberellin A125	[H][C@@]12C[C@H](O)[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@]2(CCC[C@@]1(C)C(O)=O)C=O	2771.2	Standard non polar	33892256
Gibberellin A125	[H][C@@]12C[C@H](O)[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@]2(CCC[C@@]1(C)C(O)=O)C=O	3100.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gibberellin A125,1TMS,isomer #1	C=C1C[C@]23C[C@@]1(O)[C@@H](O[Si](C)(C)C)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	2880.1	Semi standard non polar	33892256
Gibberellin A125,1TMS,isomer #2	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C)[C@@H](O)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	2880.1	Semi standard non polar	33892256
Gibberellin A125,1TMS,isomer #3	C=C1C[C@]23C[C@@]1(O)[C@@H](O)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C	2847.7	Semi standard non polar	33892256
Gibberellin A125,1TMS,isomer #4	C=C1C[C@]23C[C@@]1(O)[C@@H](O)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O	2879.7	Semi standard non polar	33892256
Gibberellin A125,2TMS,isomer #1	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	2872.3	Semi standard non polar	33892256
Gibberellin A125,2TMS,isomer #2	C=C1C[C@]23C[C@@]1(O)[C@@H](O[Si](C)(C)C)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O	2846.9	Semi standard non polar	33892256
Gibberellin A125,2TMS,isomer #3	C=C1C[C@]23C[C@@]1(O)[C@@H](O[Si](C)(C)C)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C	2843.9	Semi standard non polar	33892256
Gibberellin A125,2TMS,isomer #4	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C)[C@@H](O)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O	2856.8	Semi standard non polar	33892256
Gibberellin A125,2TMS,isomer #5	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C)[C@@H](O)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C	2844.0	Semi standard non polar	33892256
Gibberellin A125,2TMS,isomer #6	C=C1C[C@]23C[C@@]1(O)[C@@H](O)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C	2858.9	Semi standard non polar	33892256
Gibberellin A125,3TMS,isomer #1	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O	2855.1	Semi standard non polar	33892256
Gibberellin A125,3TMS,isomer #2	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C	2848.0	Semi standard non polar	33892256
Gibberellin A125,3TMS,isomer #3	C=C1C[C@]23C[C@@]1(O)[C@@H](O[Si](C)(C)C)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C	2850.4	Semi standard non polar	33892256
Gibberellin A125,3TMS,isomer #4	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C)[C@@H](O)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C	2858.7	Semi standard non polar	33892256
Gibberellin A125,4TMS,isomer #1	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C	2862.9	Semi standard non polar	33892256
Gibberellin A125,1TBDMS,isomer #1	C=C1C[C@]23C[C@@]1(O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	3080.6	Semi standard non polar	33892256
Gibberellin A125,1TBDMS,isomer #2	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	3102.4	Semi standard non polar	33892256
Gibberellin A125,1TBDMS,isomer #3	C=C1C[C@]23C[C@@]1(O)[C@@H](O)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C	3097.2	Semi standard non polar	33892256
Gibberellin A125,1TBDMS,isomer #4	C=C1C[C@]23C[C@@]1(O)[C@@H](O)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O	3124.9	Semi standard non polar	33892256
Gibberellin A125,2TBDMS,isomer #1	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	3315.6	Semi standard non polar	33892256
Gibberellin A125,2TBDMS,isomer #2	C=C1C[C@]23C[C@@]1(O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O	3317.1	Semi standard non polar	33892256
Gibberellin A125,2TBDMS,isomer #3	C=C1C[C@]23C[C@@]1(O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C	3298.6	Semi standard non polar	33892256
Gibberellin A125,2TBDMS,isomer #4	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O	3325.2	Semi standard non polar	33892256
Gibberellin A125,2TBDMS,isomer #5	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C	3304.1	Semi standard non polar	33892256
Gibberellin A125,2TBDMS,isomer #6	C=C1C[C@]23C[C@@]1(O)[C@@H](O)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C	3348.0	Semi standard non polar	33892256
Gibberellin A125,3TBDMS,isomer #1	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O	3532.3	Semi standard non polar	33892256
Gibberellin A125,3TBDMS,isomer #2	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C	3524.3	Semi standard non polar	33892256
Gibberellin A125,3TBDMS,isomer #3	C=C1C[C@]23C[C@@]1(O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C	3538.4	Semi standard non polar	33892256
Gibberellin A125,3TBDMS,isomer #4	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C	3551.2	Semi standard non polar	33892256
Gibberellin A125,4TBDMS,isomer #1	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C	3734.0	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 A125 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 A125 10V, Positive-QTOF	splash10-004i-0009000000-0263ac8bd2952e9dc2c2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A125 20V, Positive-QTOF	splash10-001i-0009000000-84ab1370b195803c776f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A125 40V, Positive-QTOF	splash10-002r-1019000000-f1dac109bbb10633703a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A125 10V, Negative-QTOF	splash10-004i-0009000000-b41d6ece1118e11b714e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A125 20V, Negative-QTOF	splash10-0059-0009000000-ddb482c33fd04d97cfc8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A125 40V, Negative-QTOF	splash10-004i-1009000000-72e9cc4aa4b9bf616301	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015914

KNApSAcK ID

C00017049

Chemspider ID

103884882

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101717694

PDB ID

Not Available

ChEBI ID

175854

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 A125 (HMDB0036945)

MOL for HMDB0036945 (Gibberellin A125)

3D MOL for HMDB0036945 (Gibberellin A125)

3D SDF for HMDB0036945 (Gibberellin A125)

3D-SDF for HMDB0036945 (Gibberellin A125)

PDB for HMDB0036945 (Gibberellin A125)

3D PDB for HMDB0036945 (Gibberellin A125)

SMILES for HMDB0036945 (Gibberellin A125)

INCHI for HMDB0036945 (Gibberellin A125)

Structure for HMDB0036945 (Gibberellin A125)

3D Structure for HMDB0036945 (Gibberellin A125)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra