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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:01:17 UTC

Update Date

2022-03-07 02:56:59 UTC

HMDB ID

HMDB0041348

Secondary Accession Numbers

HMDB41348

Metabolite Identification

Common Name

Gibberellin A100

Description

Gibberellin A100 (GA100) 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. Gibberellin A100 is found in fats and oils. Gibberellin A100 is a constituent of sunflower (Helianthus annuus) seeds.

Structure

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

  Mrv1652307212020062D          

 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  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  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  2  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
    1.7567   -0.7080    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
 10 28  1  1  0  0  0
M  END

HMDB0041348
     RDKit          3D
Gibberellin A100
 54 57  0  0  0  0  0  0  0  0999 V2000
    4.3029    1.2465   -0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2376    0.8103   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072    1.5346   -0.0714 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6470    1.9080   -1.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145    0.4049    0.3805 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8869   -0.2492    1.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1537   -0.4593    0.6176 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2571   -0.7069    1.3931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8966   -1.6447   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474   -1.4242   -1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7530   -0.4285   -0.8433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6489   -0.9344   -0.6063 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7284   -2.0710    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254   -1.2184   -1.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8346   -1.5569   -1.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3093   -0.9835   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6789    0.3366    0.2115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4177    1.3986   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9429    0.6723    1.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5057    1.7746    1.9349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6205   -0.1373    2.7057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2539    0.3777   -0.0799 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2923    0.8061    0.9735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3306    2.2673    1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0872    2.9910    0.4373 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998    2.9670    2.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2000    0.6623   -0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2726    2.2011   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9621    2.3916    0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2125    2.6870   -1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877   -1.1399    1.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031    0.4901    2.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3670   -1.6832    1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7150   -2.5138    0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8455   -1.8642   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236   -1.1813   -2.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005   -2.4462   -1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288    0.3100   -1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487   -1.8470    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760   -2.8986   -0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911   -2.5650    0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352   -0.3635   -2.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9440   -2.0821   -2.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9162   -2.6632   -1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4985   -1.2460   -2.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2469   -1.6397    0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4173   -0.7768   -0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6964    2.2717    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3658    0.9815   -1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7825    1.6251   -1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2695    0.3053    3.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735    1.0858   -0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787    0.3075    1.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121    3.9101    1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 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
  7  2  1  0
 22 12  1  0
 11  5  1  0
 23  5  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  1
  4 30  1  0
  6 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  6
 13 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 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

  Mrv1652307212020062D          

 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  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  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  2  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
    1.7567   -0.7080    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
 10 28  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0041348

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@]3(O)C[C@]1([C@H](O)C3=C)[C@@H](C(O)=O)[C@@]1([H])[C@@]2(C)CCC[C@@]1(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O6/c1-10-14(21)20-9-19(10,26)8-5-11(20)17(2)6-4-7-18(3,16(24)25)13(17)12(20)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>
GWJAUARFGPKLMT-ZXWVEUHBSA-N

> <FORMULA>
C20H28O6

> <MOLECULAR_WEIGHT>
364.438

> <EXACT_MASS>
364.188588622

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.790002583492935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,3S,4R,8S,9S,12S,14S)-12,14-dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-2,4-dicarboxylic acid

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
1.3518032406666673

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.6842887246286535

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.014393800177045

> <JCHEM_PKA_STRONGEST_BASIC>
-3.179956538457496

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
91.89209999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,4R,8S,9S,12S,14S)-12,14-dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-2,4-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041348
     RDKit          3D
Gibberellin A100
 54 57  0  0  0  0  0  0  0  0999 V2000
    4.3029    1.2465   -0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2376    0.8103   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072    1.5346   -0.0714 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6470    1.9080   -1.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145    0.4049    0.3805 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8869   -0.2492    1.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1537   -0.4593    0.6176 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2571   -0.7069    1.3931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8966   -1.6447   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474   -1.4242   -1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7530   -0.4285   -0.8433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6489   -0.9344   -0.6063 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7284   -2.0710    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254   -1.2184   -1.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8346   -1.5569   -1.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3093   -0.9835   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6789    0.3366    0.2115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4177    1.3986   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9429    0.6723    1.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5057    1.7746    1.9349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6205   -0.1373    2.7057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2539    0.3777   -0.0799 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2923    0.8061    0.9735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3306    2.2673    1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0872    2.9910    0.4373 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998    2.9670    2.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2000    0.6623   -0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2726    2.2011   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9621    2.3916    0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2125    2.6870   -1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877   -1.1399    1.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031    0.4901    2.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3670   -1.6832    1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7150   -2.5138    0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8455   -1.8642   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236   -1.1813   -2.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005   -2.4462   -1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288    0.3100   -1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487   -1.8470    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760   -2.8986   -0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911   -2.5650    0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352   -0.3635   -2.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9440   -2.0821   -2.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9162   -2.6632   -1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4985   -1.2460   -2.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2469   -1.6397    0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4173   -0.7768   -0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6964    2.2717    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3658    0.9815   -1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7825    1.6251   -1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2695    0.3053    3.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735    1.0858   -0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787    0.3075    1.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121    3.9101    1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 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
  7  2  1  0
 22 12  1  0
 11  5  1  0
 23  5  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  1
  4 30  1  0
  6 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  6
 13 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 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       3.279  -1.322   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                                                       
CONECT    8    6   12   14   17                                             
CONECT    9    7   11    5   26                                             
CONECT   10   11   12   28                                                  
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   10                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0041348
HETATM    1  C1  UNL     1       4.303   1.246  -0.787  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.238   0.810  -0.144  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.907   1.535  -0.071  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.647   1.908  -1.410  1.00  0.00           O  
HETATM    5  C4  UNL     1       1.014   0.405   0.381  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.887  -0.249   1.407  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.154  -0.459   0.618  1.00  0.00           C  
HETATM    8  O2  UNL     1       4.257  -0.707   1.393  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.897  -1.645  -0.281  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.747  -1.424  -1.223  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.753  -0.429  -0.843  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.649  -0.934  -0.606  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.728  -2.071   0.331  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.425  -1.218  -1.841  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.835  -1.557  -1.442  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.309  -0.983  -0.174  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.679   0.337   0.212  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.418   1.399  -0.621  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.943   0.672   1.631  1.00  0.00           C  
HETATM   20  O3  UNL     1      -3.506   1.775   1.935  1.00  0.00           O  
HETATM   21  O4  UNL     1      -2.621  -0.137   2.706  1.00  0.00           O  
HETATM   22  C18 UNL     1      -1.254   0.378  -0.080  1.00  0.00           C  
HETATM   23  C19 UNL     1      -0.292   0.806   0.974  1.00  0.00           C  
HETATM   24  C20 UNL     1      -0.331   2.267   1.173  1.00  0.00           C  
HETATM   25  O5  UNL     1      -1.087   2.991   0.437  1.00  0.00           O  
HETATM   26  O6  UNL     1       0.400   2.967   2.116  1.00  0.00           O  
HETATM   27  H1  UNL     1       5.200   0.662  -0.781  1.00  0.00           H  
HETATM   28  H2  UNL     1       4.273   2.201  -1.325  1.00  0.00           H  
HETATM   29  H3  UNL     1       1.962   2.392   0.588  1.00  0.00           H  
HETATM   30  H4  UNL     1       2.213   2.687  -1.588  1.00  0.00           H  
HETATM   31  H5  UNL     1       1.488  -1.140   1.866  1.00  0.00           H  
HETATM   32  H6  UNL     1       2.103   0.490   2.188  1.00  0.00           H  
HETATM   33  H7  UNL     1       4.367  -1.683   1.529  1.00  0.00           H  
HETATM   34  H8  UNL     1       2.715  -2.514   0.396  1.00  0.00           H  
HETATM   35  H9  UNL     1       3.846  -1.864  -0.813  1.00  0.00           H  
HETATM   36  H10 UNL     1       2.224  -1.181  -2.222  1.00  0.00           H  
HETATM   37  H11 UNL     1       1.300  -2.446  -1.412  1.00  0.00           H  
HETATM   38  H12 UNL     1       0.629   0.310  -1.693  1.00  0.00           H  
HETATM   39  H13 UNL     1      -0.949  -1.847   1.373  1.00  0.00           H  
HETATM   40  H14 UNL     1      -1.376  -2.899  -0.090  1.00  0.00           H  
HETATM   41  H15 UNL     1       0.291  -2.565   0.351  1.00  0.00           H  
HETATM   42  H16 UNL     1      -1.435  -0.363  -2.558  1.00  0.00           H  
HETATM   43  H17 UNL     1      -0.944  -2.082  -2.363  1.00  0.00           H  
HETATM   44  H18 UNL     1      -2.916  -2.663  -1.407  1.00  0.00           H  
HETATM   45  H19 UNL     1      -3.499  -1.246  -2.297  1.00  0.00           H  
HETATM   46  H20 UNL     1      -3.247  -1.640   0.719  1.00  0.00           H  
HETATM   47  H21 UNL     1      -4.417  -0.777  -0.281  1.00  0.00           H  
HETATM   48  H22 UNL     1      -3.696   2.272   0.000  1.00  0.00           H  
HETATM   49  H23 UNL     1      -4.366   0.981  -1.011  1.00  0.00           H  
HETATM   50  H24 UNL     1      -2.782   1.625  -1.475  1.00  0.00           H  
HETATM   51  H25 UNL     1      -2.270   0.305   3.543  1.00  0.00           H  
HETATM   52  H26 UNL     1      -1.074   1.086  -0.947  1.00  0.00           H  
HETATM   53  H27 UNL     1      -0.479   0.307   1.958  1.00  0.00           H  
HETATM   54  H28 UNL     1       0.712   3.910   1.963  1.00  0.00           H  
CONECT    1    2    2   27   28
CONECT    2    3    7
CONECT    3    4    5   29
CONECT    4   30
CONECT    5    6   11   23
CONECT    6    7   31   32
CONECT    7    8    9
CONECT    8   33
CONECT    9   10   34   35
CONECT   10   11   36   37
CONECT   11   12   38
CONECT   12   13   14   22
CONECT   13   39   40   41
CONECT   14   15   42   43
CONECT   15   16   44   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

HMDB0041348
     RDKit          3D
Gibberellin A100
 54 57  0  0  0  0  0  0  0  0999 V2000
    4.3029    1.2465   -0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2376    0.8103   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072    1.5346   -0.0714 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6470    1.9080   -1.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145    0.4049    0.3805 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8869   -0.2492    1.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1537   -0.4593    0.6176 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2571   -0.7069    1.3931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8966   -1.6447   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474   -1.4242   -1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7530   -0.4285   -0.8433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6489   -0.9344   -0.6063 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7284   -2.0710    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254   -1.2184   -1.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8346   -1.5569   -1.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3093   -0.9835   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6789    0.3366    0.2115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4177    1.3986   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9429    0.6723    1.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5057    1.7746    1.9349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6205   -0.1373    2.7057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2539    0.3777   -0.0799 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2923    0.8061    0.9735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3306    2.2673    1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0872    2.9910    0.4373 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998    2.9670    2.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2000    0.6623   -0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2726    2.2011   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9621    2.3916    0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2125    2.6870   -1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877   -1.1399    1.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031    0.4901    2.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3670   -1.6832    1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7150   -2.5138    0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8455   -1.8642   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236   -1.1813   -2.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005   -2.4462   -1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288    0.3100   -1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487   -1.8470    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760   -2.8986   -0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911   -2.5650    0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352   -0.3635   -2.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9440   -2.0821   -2.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9162   -2.6632   -1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4985   -1.2460   -2.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2469   -1.6397    0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4173   -0.7768   -0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6964    2.2717    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3658    0.9815   -1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7825    1.6251   -1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2695    0.3053    3.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735    1.0858   -0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787    0.3075    1.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121    3.9101    1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 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
  7  2  1  0
 22 12  1  0
 11  5  1  0
 23  5  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  1
  4 30  1  0
  6 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  6
 13 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 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
(1R,2S,3S,4R,8S,9S,12S,14S)-12,14-Dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0,.0,]pentadecane-2,4-dicarboxylate	HMDB
GA100	HMDB
Gibberellin A100	HMDB

Chemical Formula

C₂₀H₂₈O₆

Average Molecular Weight

364.438

Monoisotopic Molecular Weight

364.188588622

IUPAC Name

(1R,2S,3S,4R,8S,9S,12S,14S)-12,14-dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-2,4-dicarboxylic acid

Traditional Name

(1R,2S,3S,4R,8S,9S,12S,14S)-12,14-dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-2,4-dicarboxylic acid

CAS Registry Number

117176-41-7

SMILES

[H][C@@]12CC[C@]3(O)C[C@]1([C@H](O)C3=C)[C@@H](C(O)=O)[C@@]1([H])[C@@]2(C)CCC[C@@]1(C)C(O)=O

InChI Identifier

InChI=1S/C20H28O6/c1-10-14(21)20-9-19(10,26)8-5-11(20)17(2)6-4-7-18(3,16(24)25)13(17)12(20)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

GWJAUARFGPKLMT-ZXWVEUHBSA-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

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041348)

Source

Endogenous

Endogenous (HMDB: HMDB0041348)

Plant

Plant (HMDB: HMDB0041348)

Animal

Animal (HMDB: HMDB0041348)

Exogenous

Food

Food (HMDB: HMDB0041348)

Herb and spice

Oilseed crop

Sunflower (FooDB: FOOD00086)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0041348)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0041348)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0041348)

Lipid metabolism pathway (HMDB: HMDB0041348)

Cellular process

Cell signaling (HMDB: HMDB0041348)

Biochemical process

Lipid transport (HMDB: HMDB0041348)

Role

Biological role

Energy source (HMDB: HMDB0041348)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041348)

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	1.67 g/L	ALOGPS
logP	1.09	ALOGPS
logP	1.35	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	4.01	ChemAxon
pKa (Strongest Basic)	-3.2	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	91.89 m³·mol⁻¹	ChemAxon
Polarizability	37.79 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]-	233.353	30932474
DeepCCS	[M+Na]+	208.479	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gibberellin A100	[H][C@@]12CC[C@]3(O)C[C@]1([C@H](O)C3=C)[C@@H](C(O)=O)[C@@]1([H])[C@@]2(C)CCC[C@@]1(C)C(O)=O	3995.0	Standard polar	33892256
Gibberellin A100	[H][C@@]12CC[C@]3(O)C[C@]1([C@H](O)C3=C)[C@@H](C(O)=O)[C@@]1([H])[C@@]2(C)CCC[C@@]1(C)C(O)=O	2660.1	Standard non polar	33892256
Gibberellin A100	[H][C@@]12CC[C@]3(O)C[C@]1([C@H](O)C3=C)[C@@H](C(O)=O)[C@@]1([H])[C@@]2(C)CCC[C@@]1(C)C(O)=O	2935.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gibberellin A100,1TMS,isomer #1	C=C1[C@@H](O)[C@]23C[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	2799.9	Semi standard non polar	33892256
Gibberellin A100,1TMS,isomer #2	C=C1[C@@H](O[Si](C)(C)C)[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	2794.3	Semi standard non polar	33892256
Gibberellin A100,1TMS,isomer #3	C=C1[C@@H](O)[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C	2740.5	Semi standard non polar	33892256
Gibberellin A100,1TMS,isomer #4	C=C1[C@@H](O)[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O	2765.1	Semi standard non polar	33892256
Gibberellin A100,2TMS,isomer #1	C=C1[C@@H](O[Si](C)(C)C)[C@]23C[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	2767.8	Semi standard non polar	33892256
Gibberellin A100,2TMS,isomer #2	C=C1[C@@H](O)[C@]23C[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O	2757.1	Semi standard non polar	33892256
Gibberellin A100,2TMS,isomer #3	C=C1[C@@H](O)[C@]23C[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C	2738.5	Semi standard non polar	33892256
Gibberellin A100,2TMS,isomer #4	C=C1[C@@H](O[Si](C)(C)C)[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O	2745.2	Semi standard non polar	33892256
Gibberellin A100,2TMS,isomer #5	C=C1[C@@H](O[Si](C)(C)C)[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C	2739.8	Semi standard non polar	33892256
Gibberellin A100,2TMS,isomer #6	C=C1[C@@H](O)[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C	2748.0	Semi standard non polar	33892256
Gibberellin A100,3TMS,isomer #1	C=C1[C@@H](O[Si](C)(C)C)[C@]23C[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O	2750.7	Semi standard non polar	33892256
Gibberellin A100,3TMS,isomer #2	C=C1[C@@H](O[Si](C)(C)C)[C@]23C[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C	2750.4	Semi standard non polar	33892256
Gibberellin A100,3TMS,isomer #3	C=C1[C@@H](O)[C@]23C[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C	2756.6	Semi standard non polar	33892256
Gibberellin A100,3TMS,isomer #4	C=C1[C@@H](O[Si](C)(C)C)[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C	2750.1	Semi standard non polar	33892256
Gibberellin A100,4TMS,isomer #1	C=C1[C@@H](O[Si](C)(C)C)[C@]23C[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C	2781.8	Semi standard non polar	33892256
Gibberellin A100,1TBDMS,isomer #1	C=C1[C@@H](O)[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	3025.9	Semi standard non polar	33892256
Gibberellin A100,1TBDMS,isomer #2	C=C1[C@@H](O[Si](C)(C)C(C)(C)C)[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	3001.5	Semi standard non polar	33892256
Gibberellin A100,1TBDMS,isomer #3	C=C1[C@@H](O)[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C	2972.7	Semi standard non polar	33892256
Gibberellin A100,1TBDMS,isomer #4	C=C1[C@@H](O)[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O	3003.1	Semi standard non polar	33892256
Gibberellin A100,2TBDMS,isomer #1	C=C1[C@@H](O[Si](C)(C)C(C)(C)C)[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	3207.6	Semi standard non polar	33892256
Gibberellin A100,2TBDMS,isomer #2	C=C1[C@@H](O)[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O	3224.5	Semi standard non polar	33892256
Gibberellin A100,2TBDMS,isomer #3	C=C1[C@@H](O)[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C	3196.1	Semi standard non polar	33892256
Gibberellin A100,2TBDMS,isomer #4	C=C1[C@@H](O[Si](C)(C)C(C)(C)C)[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O	3192.3	Semi standard non polar	33892256
Gibberellin A100,2TBDMS,isomer #5	C=C1[C@@H](O[Si](C)(C)C(C)(C)C)[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C	3180.3	Semi standard non polar	33892256
Gibberellin A100,2TBDMS,isomer #6	C=C1[C@@H](O)[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C	3194.9	Semi standard non polar	33892256
Gibberellin A100,3TBDMS,isomer #1	C=C1[C@@H](O[Si](C)(C)C(C)(C)C)[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O	3419.3	Semi standard non polar	33892256
Gibberellin A100,3TBDMS,isomer #2	C=C1[C@@H](O[Si](C)(C)C(C)(C)C)[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C	3421.1	Semi standard non polar	33892256
Gibberellin A100,3TBDMS,isomer #3	C=C1[C@@H](O)[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C	3426.6	Semi standard non polar	33892256
Gibberellin A100,3TBDMS,isomer #4	C=C1[C@@H](O[Si](C)(C)C(C)(C)C)[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C	3410.0	Semi standard non polar	33892256
Gibberellin A100,4TBDMS,isomer #1	C=C1[C@@H](O[Si](C)(C)C(C)(C)C)[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C	3632.3	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 A100 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gibberellin A100 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 A100 10V, Negative-QTOF	splash10-03di-0009000000-fa7fdb3fe8f279ab2601	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A100 20V, Negative-QTOF	splash10-0bt9-0009000000-241f201c2806cc747c3e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A100 40V, Negative-QTOF	splash10-090r-0009000000-78159299be7a3b5d7a9a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A100 10V, Positive-QTOF	splash10-014i-0009000000-e31e42530de0a012d28b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A100 20V, Positive-QTOF	splash10-0gir-0029000000-a2ef7bb090fe4c4ee8a9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A100 40V, Positive-QTOF	splash10-00m0-0009000000-cd61b501d53053cc6f8e	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

FDB021271

KNApSAcK ID

C00000324

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14160544

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 A100 (HMDB0041348)

MOL for HMDB0041348 (Gibberellin A100)

3D MOL for HMDB0041348 (Gibberellin A100)

3D SDF for HMDB0041348 (Gibberellin A100)

3D-SDF for HMDB0041348 (Gibberellin A100)

PDB for HMDB0041348 (Gibberellin A100)

3D PDB for HMDB0041348 (Gibberellin A100)

SMILES for HMDB0041348 (Gibberellin A100)

INCHI for HMDB0041348 (Gibberellin A100)

Structure for HMDB0041348 (Gibberellin A100)

3D Structure for HMDB0041348 (Gibberellin A100)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra