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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:04:47 UTC

Update Date

2022-03-07 02:55:06 UTC

HMDB ID

HMDB0036897

Secondary Accession Numbers

HMDB36897

Metabolite Identification

Common Name

Gibberellin A17

Description

Gibberellin A17 (GA17) belongs to the class of organic compounds known as C20-gibberellin 20-carboxylic acids. These are C20-gibberellins with a carboxyl group at the 6-position. Thus, gibberellin A17 is considered to be an isoprenoid lipid molecule. Gibberellin A17 is found in apple. Gibberellin A17 is isolated from seeds of Phaseolus vulgaris (kidney bean).

Structure

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


  Mrv1652307212000102D          

 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  0  0  0  0  0  0  0  0  0  0
    0.1453    0.7793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8606    1.4821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4438    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6202    0.1046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7876    0.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144   -0.0036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424    1.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424   -1.1318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440    0.5209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6440   -0.3039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3570   -1.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3586   -0.7164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0727   -1.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876   -0.7179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0718   -1.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959   -1.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031   -1.5141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353    1.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553   -1.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561    1.7632    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
 15 29  2  0  0  0  0
 15 28  1  0  0  0  0
M  END

HMDB0036897
     RDKit          3D
Gibberellin A17
 53 56  0  0  0  0  0  0  0  0999 V2000
    4.3731    0.4346   -1.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123    0.5197   -0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259    1.2336   -0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079    0.5706    0.1151 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9519    0.6163    1.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241   -0.0704    0.8094 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3086    0.1630    1.6095 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8841   -1.5431    0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7615   -1.8725   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093   -0.8071   -0.4091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6144   -1.0066    0.1225 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6267   -1.2612    1.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565   -0.5495    2.4726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0786   -2.4852    1.9855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4106   -2.0097   -0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8258   -1.9760   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3372   -0.6695    0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6020    0.5506   -0.1946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1888    0.7866   -1.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763    1.7431    0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4681    2.7410    0.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8345    1.8789    1.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737    0.3374   -0.3250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2094    1.2990    0.2978 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2115    2.6245   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3986    3.6584    0.3442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0164    2.8154   -1.7053 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2692   -0.0884   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3626    0.8991   -2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245    2.3142   -0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8023    0.9505   -1.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788    0.1377    2.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538    1.6829    1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5275    1.1160    1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5737   -1.7963    1.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8130   -2.1105    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -2.8076    0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022   -2.1829   -1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6610   -0.7105   -1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4684   -3.3659    1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4355   -1.7010   -1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790   -3.0279   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8458   -2.6738    0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4980   -2.4733   -0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5391   -0.5812    1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3944   -0.5752   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1832    0.3256   -1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2922    1.8651   -1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    0.3298   -2.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3574    2.7156    2.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8897    0.3537   -1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4002    1.4068    1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4393    2.2754   -2.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 12 13  2  0
 12 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  1
 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 11  1  0
 10  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  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  6
 14 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  6
 24 52  1  1
 27 53  1  0
M  END


  Mrv1652307212000102D          

 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  0  0  0  0  0  0  0  0  0  0
    0.1453    0.7793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8606    1.4821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4438    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6202    0.1046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7876    0.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144   -0.0036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424    1.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424   -1.1318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440    0.5209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6440   -0.3039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3570   -1.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3586   -0.7164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0727   -1.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876   -0.7179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0718   -1.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959   -1.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031   -1.5141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353    1.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553   -1.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561    1.7632    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
 15 29  2  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036897

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O7/c1-10-8-18-9-19(10,27)7-4-11(18)20(16(25)26)6-3-5-17(2,15(23)24)13(20)12(18)14(21)22/h11-13,27H,1,3-9H2,2H3,(H,21,22)(H,23,24)(H,25,26)/t11-,12-,13-,17-,18+,19+,20-/m1/s1

> <INCHI_KEY>
AUKMHZZVLPQAOX-CDNFTCFOSA-N

> <FORMULA>
C20H26O7

> <MOLECULAR_WEIGHT>
378.4162

> <EXACT_MASS>
378.167853186

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
37.90555638663511

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
1.6183994466666656

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.2114758317214935

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6706151981585506

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9048980003250794

> <JCHEM_POLAR_SURFACE_AREA>
132.13

> <JCHEM_REFRACTIVITY>
92.24779999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036897
     RDKit          3D
Gibberellin A17
 53 56  0  0  0  0  0  0  0  0999 V2000
    4.3731    0.4346   -1.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123    0.5197   -0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259    1.2336   -0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079    0.5706    0.1151 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9519    0.6163    1.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241   -0.0704    0.8094 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3086    0.1630    1.6095 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8841   -1.5431    0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7615   -1.8725   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093   -0.8071   -0.4091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6144   -1.0066    0.1225 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6267   -1.2612    1.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565   -0.5495    2.4726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0786   -2.4852    1.9855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4106   -2.0097   -0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8258   -1.9760   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3372   -0.6695    0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6020    0.5506   -0.1946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1888    0.7866   -1.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763    1.7431    0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4681    2.7410    0.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8345    1.8789    1.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737    0.3374   -0.3250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2094    1.2990    0.2978 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2115    2.6245   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3986    3.6584    0.3442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0164    2.8154   -1.7053 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2692   -0.0884   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3626    0.8991   -2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245    2.3142   -0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8023    0.9505   -1.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788    0.1377    2.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538    1.6829    1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5275    1.1160    1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5737   -1.7963    1.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8130   -2.1105    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -2.8076    0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022   -2.1829   -1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6610   -0.7105   -1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4684   -3.3659    1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4355   -1.7010   -1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790   -3.0279   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8458   -2.6738    0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4980   -2.4733   -0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5391   -0.5812    1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3944   -0.5752   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1832    0.3256   -1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2922    1.8651   -1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    0.3298   -2.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3574    2.7156    2.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8897    0.3537   -1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4002    1.4068    1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4393    2.2754   -2.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 12 13  2  0
 12 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  1
 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 11  1  0
 10  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  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  6
 14 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  6
 24 52  1  1
 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      -2.531   3.291   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                                                       
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   28                                                  
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   15                                                            
CONECT   29   15                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0036897
HETATM    1  C1  UNL     1       4.373   0.435  -1.329  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.312   0.520  -0.539  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.026   1.234  -0.892  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.108   0.571   0.115  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.952   0.616   1.336  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.224  -0.070   0.809  1.00  0.00           C  
HETATM    7  O1  UNL     1       4.309   0.163   1.610  1.00  0.00           O  
HETATM    8  C7  UNL     1       2.884  -1.543   0.809  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.762  -1.872  -0.137  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.809  -0.807  -0.409  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.614  -1.007   0.123  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.627  -1.261   1.545  1.00  0.00           C  
HETATM   13  O2  UNL     1      -1.057  -0.549   2.473  1.00  0.00           O  
HETATM   14  O3  UNL     1      -0.079  -2.485   1.985  1.00  0.00           O  
HETATM   15  C12 UNL     1      -1.411  -2.010  -0.637  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.826  -1.976  -0.127  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.337  -0.670   0.317  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.602   0.551  -0.195  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.189   0.787  -1.614  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.976   1.743   0.593  1.00  0.00           C  
HETATM   21  O4  UNL     1      -3.468   2.741   0.006  1.00  0.00           O  
HETATM   22  O5  UNL     1      -2.834   1.879   1.965  1.00  0.00           O  
HETATM   23  C18 UNL     1      -1.174   0.337  -0.325  1.00  0.00           C  
HETATM   24  C19 UNL     1      -0.209   1.299   0.298  1.00  0.00           C  
HETATM   25  C20 UNL     1      -0.211   2.624  -0.350  1.00  0.00           C  
HETATM   26  O6  UNL     1      -0.399   3.658   0.344  1.00  0.00           O  
HETATM   27  O7  UNL     1      -0.016   2.815  -1.705  1.00  0.00           O  
HETATM   28  H1  UNL     1       5.269  -0.088  -1.027  1.00  0.00           H  
HETATM   29  H2  UNL     1       4.363   0.899  -2.316  1.00  0.00           H  
HETATM   30  H3  UNL     1       2.124   2.314  -0.729  1.00  0.00           H  
HETATM   31  H4  UNL     1       1.802   0.951  -1.928  1.00  0.00           H  
HETATM   32  H5  UNL     1       1.579   0.138   2.231  1.00  0.00           H  
HETATM   33  H6  UNL     1       2.254   1.683   1.490  1.00  0.00           H  
HETATM   34  H7  UNL     1       4.528   1.116   1.660  1.00  0.00           H  
HETATM   35  H8  UNL     1       2.574  -1.796   1.843  1.00  0.00           H  
HETATM   36  H9  UNL     1       3.813  -2.110   0.605  1.00  0.00           H  
HETATM   37  H10 UNL     1       1.246  -2.808   0.156  1.00  0.00           H  
HETATM   38  H11 UNL     1       2.302  -2.183  -1.094  1.00  0.00           H  
HETATM   39  H12 UNL     1       0.661  -0.711  -1.527  1.00  0.00           H  
HETATM   40  H13 UNL     1      -0.468  -3.366   1.747  1.00  0.00           H  
HETATM   41  H14 UNL     1      -1.436  -1.701  -1.703  1.00  0.00           H  
HETATM   42  H15 UNL     1      -0.979  -3.028  -0.622  1.00  0.00           H  
HETATM   43  H16 UNL     1      -2.846  -2.674   0.762  1.00  0.00           H  
HETATM   44  H17 UNL     1      -3.498  -2.473  -0.869  1.00  0.00           H  
HETATM   45  H18 UNL     1      -3.539  -0.581   1.426  1.00  0.00           H  
HETATM   46  H19 UNL     1      -4.394  -0.575  -0.093  1.00  0.00           H  
HETATM   47  H20 UNL     1      -4.183   0.326  -1.714  1.00  0.00           H  
HETATM   48  H21 UNL     1      -3.292   1.865  -1.803  1.00  0.00           H  
HETATM   49  H22 UNL     1      -2.522   0.330  -2.368  1.00  0.00           H  
HETATM   50  H23 UNL     1      -2.357   2.716   2.291  1.00  0.00           H  
HETATM   51  H24 UNL     1      -0.890   0.354  -1.434  1.00  0.00           H  
HETATM   52  H25 UNL     1      -0.400   1.407   1.380  1.00  0.00           H  
HETATM   53  H26 UNL     1      -0.439   2.275  -2.433  1.00  0.00           H  
CONECT    1    2    2   28   29
CONECT    2    3    6
CONECT    3    4   30   31
CONECT    4    5   10   24
CONECT    5    6   32   33
CONECT    6    7    8
CONECT    7   34
CONECT    8    9   35   36
CONECT    9   10   37   38
CONECT   10   11   39
CONECT   11   12   15   23
CONECT   12   13   13   14
CONECT   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

HMDB0036897
     RDKit          3D
Gibberellin A17
 53 56  0  0  0  0  0  0  0  0999 V2000
    4.3731    0.4346   -1.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123    0.5197   -0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259    1.2336   -0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079    0.5706    0.1151 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9519    0.6163    1.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241   -0.0704    0.8094 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3086    0.1630    1.6095 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8841   -1.5431    0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7615   -1.8725   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093   -0.8071   -0.4091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6144   -1.0066    0.1225 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6267   -1.2612    1.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565   -0.5495    2.4726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0786   -2.4852    1.9855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4106   -2.0097   -0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8258   -1.9760   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3372   -0.6695    0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6020    0.5506   -0.1946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1888    0.7866   -1.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763    1.7431    0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4681    2.7410    0.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8345    1.8789    1.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737    0.3374   -0.3250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2094    1.2990    0.2978 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2115    2.6245   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3986    3.6584    0.3442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0164    2.8154   -1.7053 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2692   -0.0884   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3626    0.8991   -2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245    2.3142   -0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8023    0.9505   -1.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788    0.1377    2.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538    1.6829    1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5275    1.1160    1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5737   -1.7963    1.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8130   -2.1105    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -2.8076    0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022   -2.1829   -1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6610   -0.7105   -1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4684   -3.3659    1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4355   -1.7010   -1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790   -3.0279   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8458   -2.6738    0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4980   -2.4733   -0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5391   -0.5812    1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3944   -0.5752   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1832    0.3256   -1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2922    1.8651   -1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    0.3298   -2.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3574    2.7156    2.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8897    0.3537   -1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4002    1.4068    1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4393    2.2754   -2.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 12 13  2  0
 12 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  1
 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 11  1  0
 10  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  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  6
 14 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  6
 24 52  1  1
 27 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
GA17	ChEBI
Gibberellin 17	ChEBI
(1alpha,4aalpha,4bbeta,10beta)-7-Hydroxy-1-methyl-8-methylenegibbane-1,4a,10-tricarboxylic acid	HMDB
(1α,4aα,4bβ,10β)-7-Hydroxy-1-methyl-8-methylenegibbane-1,4a,10-tricarboxylic acid	HMDB
Gibberellin A17	HMDB

Chemical Formula

C₂₀H₂₆O₇

Average Molecular Weight

378.4162

Monoisotopic Molecular Weight

378.167853186

IUPAC Name

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

Traditional Name

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

CAS Registry Number

18411-79-5

SMILES

[H][C@@]12CC[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)=O

InChI Identifier

InChI=1S/C20H26O7/c1-10-8-18-9-19(10,27)7-4-11(18)20(16(25)26)6-3-5-17(2,15(23)24)13(20)12(18)14(21)22/h11-13,27H,1,3-9H2,2H3,(H,21,22)(H,23,24)(H,25,26)/t11-,12-,13-,17-,18+,19+,20-/m1/s1

InChI Key

AUKMHZZVLPQAOX-CDNFTCFOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as c20-gibberellin 20-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 20-carboxylic acids

Alternative Parents

Substituents

Gibberellane-20-carboxylic acid
Gibberellane-6-carboxylic acid
Tricarboxylic acid or derivatives
Tertiary alcohol
Cyclic 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

tricarboxylic acid (CHEBI:24236 )
C20-gibberellin (CHEBI:24236 )
Gibberellins (LMPR0104170034 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Source

Exogenous

Exogenous (HMDB: HMDB0036897)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Cabbage

Onion-family vegetable

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

Root vegetable

Shoot vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)
Rocket salad (FooDB: FOOD00244)
Green vegetables (FooDB: FOOD00872)

Fruit vegetable

Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Orange bell pepper (FooDB: FOOD00879)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Tuber

Stalk vegetable

Other vegetable

Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Brassica

Brassicas (FooDB: FOOD00857)

Fruit

Tropical fruit

Citrus

Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)
Citrus (FooDB: FOOD00859)

Pome

Berry

Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)

Other fruit

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

Drupe

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

Fruits (FooDB: FOOD00871)

Nut

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

Cereal and cereal product

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)
Other bread (FooDB: FOOD00269)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

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

Bean

Green lentil (FooDB: FOOD00970)
Pulses (FooDB: FOOD00867)

Gourd

Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

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

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Endogenous

Endogenous (HMDB: HMDB0036897)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Gibberellin Biosynthesis II (Early C-13 Hydroxylation) (PathBank: SMP0012070)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	140 - 150 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.8 g/L	ALOGPS
logP	0.87	ALOGPS
logP	1.62	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	3.67	ChemAxon
pKa (Strongest Basic)	-0.9	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	132.13 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	92.25 m³·mol⁻¹	ChemAxon
Polarizability	37.91 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	215.986	30932474
DeepCCS	[M+Na]+	191.153	30932474
AllCCS	[M+H]+	185.2	32859911
AllCCS	[M+H-H2O]+	182.8	32859911
AllCCS	[M+NH4]+	187.5	32859911
AllCCS	[M+Na]+	188.1	32859911
AllCCS	[M-H]-	189.2	32859911
AllCCS	[M+Na-2H]-	189.3	32859911
AllCCS	[M+HCOO]-	189.5	32859911

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.	4.43 minutes	32390414
Predicted by Siyang on May 30, 2022	11.7945 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.93 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1963.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	191.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	149.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	163.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	161.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	414.1 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	530.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	126.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	892.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	400.0 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	1305.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	273.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	362.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	353.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	198.5 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	213.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gibberellin A17	[H][C@@]12CC[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)=O	4179.4	Standard polar	33892256
Gibberellin A17	[H][C@@]12CC[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)=O	2665.1	Standard non polar	33892256
Gibberellin A17	[H][C@@]12CC[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)=O	3035.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gibberellin A17,1TMS,isomer #1	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@]1(C(=O)O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	2885.2	Semi standard non polar	33892256
Gibberellin A17,1TMS,isomer #2	C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C(=O)O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C	2848.3	Semi standard non polar	33892256
Gibberellin A17,1TMS,isomer #3	C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C(=O)O)CCC[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O	2878.6	Semi standard non polar	33892256
Gibberellin A17,1TMS,isomer #4	C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C(=O)O[Si](C)(C)C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	2873.0	Semi standard non polar	33892256
Gibberellin A17,2TMS,isomer #1	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@]1(C(=O)O[Si](C)(C)C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	2844.6	Semi standard non polar	33892256
Gibberellin A17,2TMS,isomer #2	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@]1(C(=O)O)CCC[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O	2846.5	Semi standard non polar	33892256
Gibberellin A17,2TMS,isomer #3	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@]1(C(=O)O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C	2832.1	Semi standard non polar	33892256
Gibberellin A17,2TMS,isomer #4	C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C(=O)O[Si](C)(C)C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C	2841.5	Semi standard non polar	33892256
Gibberellin A17,2TMS,isomer #5	C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C(=O)O)CCC[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C	2848.5	Semi standard non polar	33892256
Gibberellin A17,2TMS,isomer #6	C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C(=O)O[Si](C)(C)C)CCC[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O	2859.9	Semi standard non polar	33892256
Gibberellin A17,3TMS,isomer #1	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@]1(C(=O)O[Si](C)(C)C)CCC[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O	2850.8	Semi standard non polar	33892256
Gibberellin A17,3TMS,isomer #2	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@]1(C(=O)O[Si](C)(C)C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C	2839.1	Semi standard non polar	33892256
Gibberellin A17,3TMS,isomer #3	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@]1(C(=O)O)CCC[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C	2852.6	Semi standard non polar	33892256
Gibberellin A17,3TMS,isomer #4	C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C(=O)O[Si](C)(C)C)CCC[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C	2862.7	Semi standard non polar	33892256
Gibberellin A17,4TMS,isomer #1	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@]1(C(=O)O[Si](C)(C)C)CCC[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C	2881.3	Semi standard non polar	33892256
Gibberellin A17,1TBDMS,isomer #1	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@]1(C(=O)O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	3100.6	Semi standard non polar	33892256
Gibberellin A17,1TBDMS,isomer #2	C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C(=O)O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C	3081.2	Semi standard non polar	33892256
Gibberellin A17,1TBDMS,isomer #3	C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C(=O)O)CCC[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O	3112.3	Semi standard non polar	33892256
Gibberellin A17,1TBDMS,isomer #4	C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C(=O)O[Si](C)(C)C(C)(C)C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	3108.4	Semi standard non polar	33892256
Gibberellin A17,2TBDMS,isomer #1	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@]1(C(=O)O[Si](C)(C)C(C)(C)C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	3324.0	Semi standard non polar	33892256
Gibberellin A17,2TBDMS,isomer #2	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@]1(C(=O)O)CCC[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O	3317.8	Semi standard non polar	33892256
Gibberellin A17,2TBDMS,isomer #3	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@]1(C(=O)O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C	3287.8	Semi standard non polar	33892256
Gibberellin A17,2TBDMS,isomer #4	C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C(=O)O[Si](C)(C)C(C)(C)C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C	3304.7	Semi standard non polar	33892256
Gibberellin A17,2TBDMS,isomer #5	C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C(=O)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	3304.7	Semi standard non polar	33892256
Gibberellin A17,2TBDMS,isomer #6	C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C(=O)O[Si](C)(C)C(C)(C)C)CCC[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O	3335.8	Semi standard non polar	33892256
Gibberellin A17,3TBDMS,isomer #1	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@]1(C(=O)O[Si](C)(C)C(C)(C)C)CCC[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O	3538.8	Semi standard non polar	33892256
Gibberellin A17,3TBDMS,isomer #2	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@]1(C(=O)O[Si](C)(C)C(C)(C)C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C	3518.5	Semi standard non polar	33892256
Gibberellin A17,3TBDMS,isomer #3	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@]1(C(=O)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	3518.1	Semi standard non polar	33892256
Gibberellin A17,3TBDMS,isomer #4	C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C(=O)O[Si](C)(C)C(C)(C)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	3523.7	Semi standard non polar	33892256
Gibberellin A17,4TBDMS,isomer #1	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@]1(C(=O)O[Si](C)(C)C(C)(C)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	3728.3	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 A17 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 A17 10V, Negative-QTOF	splash10-00pi-0019000000-38d46803d0ab55a10585	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A17 20V, Negative-QTOF	splash10-000i-0095000000-32b77eb8d1862f3a1ed4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A17 40V, Negative-QTOF	splash10-00or-2149000000-850250252d6fcf16bfeb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A17 10V, Positive-QTOF	splash10-004i-0019000000-297451eaf3d428e1b08f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A17 20V, Positive-QTOF	splash10-00nr-0029000000-959436bec37b01f89fac	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A17 40V, Positive-QTOF	splash10-004r-1039000000-96f19ff4a547778c9a7a	2021-09-24	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

FDB015858

KNApSAcK ID

C00000017

Chemspider ID

4574148

KEGG Compound ID

Not Available

BioCyc ID

CPD1F-86

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5460657

PDB ID

Not Available

ChEBI ID

24236

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 A17 (HMDB0036897)

MOL for HMDB0036897 (Gibberellin A17)

3D MOL for HMDB0036897 (Gibberellin A17)

3D SDF for HMDB0036897 (Gibberellin A17)

3D-SDF for HMDB0036897 (Gibberellin A17)

PDB for HMDB0036897 (Gibberellin A17)

3D PDB for HMDB0036897 (Gibberellin A17)

SMILES for HMDB0036897 (Gibberellin A17)

INCHI for HMDB0036897 (Gibberellin A17)

Structure for HMDB0036897 (Gibberellin A17)

3D Structure for HMDB0036897 (Gibberellin A17)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra