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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:42:39 UTC

Update Date

2022-03-07 02:52:56 UTC

HMDB ID

HMDB0031366

Secondary Accession Numbers

HMDB31366

Metabolite Identification

Common Name

Gibberellin A93

Description

Gibberellin A93 (GA93) belongs to the class of organic compounds known as C19-gibberellin 6-carboxylic acids. These are C19-gibberellins with a carboxyl group at the 6-position. Gibberellin A93 is found in cereals and cereal products. Gibberellin A93 is a constituent of Triticum aestivum (wheat).

Structure

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


  Mrv1652307282000142D          

 28 33  0  0  1  0            999 V2000
    0.1402   -0.5591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0861    0.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1399    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1453    0.7794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8608    1.4823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4440    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6203    0.1046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7879    0.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3958   -1.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032   -1.5143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553   -1.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433    1.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8031   -0.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659   -1.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984    0.0230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433   -1.1253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144   -0.0036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637    1.7568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5354    1.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876    0.1018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3594    0.9318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0739    0.5193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0739   -0.3058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3594   -0.7181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6449   -0.3058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6449    0.5193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9  2  1  6  0  0  0
  6  2  1  6  0  0  0
  8 10  2  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  1  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
  5 19  1  1  0  0  0
  6 21  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 14  1  6  0  0  0
 28  5  1  0  0  0  0
 27 18  1  1  0  0  0
 27  1  1  0  0  0  0
 23 20  1  1  0  0  0
 26 16  1  0  0  0  0
 26 15  1  6  0  0  0
 24 22  1  1  0  0  0
 25 22  1  1  0  0  0
M  END

HMDB0031366
     RDKit          3D
Gibberellin A93
 48 53  0  0  0  0  0  0  0  0999 V2000
   -4.2928    0.3325    1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1490    0.5059    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9426    1.1991    1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8635    0.6816    0.1386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5239    0.8061   -1.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8164    0.0603   -0.9565 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8058    0.3413   -1.8557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701   -1.4111   -0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947   -1.7377    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5850   -0.7415    0.5388 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7929   -0.9633    0.0329 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9458   -0.7640   -1.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0731   -0.0072   -1.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    0.3661   -2.7417 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6959    0.3130   -0.3206 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4413    1.6033   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5555   -0.8683    0.0547 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5590   -1.3043    1.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9501   -2.0881    0.3968 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4686   -2.1998    0.5048 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0490   -2.5348    1.7952 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4887    0.2964    0.5815 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4594    1.3401    0.2344 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5306    2.5258    1.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005    2.4998    2.1089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2190    3.6624    0.8406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0960   -0.1766    0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4346    0.6943    2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0762    2.2780    1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7824    0.7481    2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431    0.4182   -2.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7918    1.8858   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4883   -0.3782   -1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271   -1.6288   -1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4078   -2.0175   -0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -2.7260    0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2867   -1.9578    1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5118   -0.7248    1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9928    2.3608   -1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5824    2.0445    0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4763    1.3900   -0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5516   -0.8504   -0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619   -3.0589    0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075   -3.0448   -0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4701   -3.4010    2.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7155    0.2142    1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7274    1.6774   -0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1534    4.3398    0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 15 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  6  2  1  0
 20 11  1  0
 10  4  1  0
 22 11  1  0
 23  4  1  0
 19 17  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  1
 16 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  6
 19 43  1  6
 20 44  1  6
 21 45  1  0
 22 46  1  1
 23 47  1  6
 26 48  1  0
M  END


  Mrv1652307282000142D          

 28 33  0  0  1  0            999 V2000
    0.1402   -0.5591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0861    0.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1399    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1453    0.7794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8608    1.4823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4440    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6203    0.1046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7879    0.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3958   -1.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032   -1.5143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553   -1.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433    1.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8031   -0.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659   -1.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984    0.0230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433   -1.1253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144   -0.0036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637    1.7568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5354    1.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876    0.1018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3594    0.9318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0739    0.5193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0739   -0.3058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3594   -0.7181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6449   -0.3058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6449    0.5193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9  2  1  6  0  0  0
  6  2  1  6  0  0  0
  8 10  2  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  1  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
  5 19  1  1  0  0  0
  6 21  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 14  1  6  0  0  0
 28  5  1  0  0  0  0
 27 18  1  1  0  0  0
 27  1  1  0  0  0  0
 23 20  1  1  0  0  0
 26 16  1  0  0  0  0
 26 15  1  6  0  0  0
 24 22  1  1  0  0  0
 25 22  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0031366

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@H]4O[C@H]4[C@@H](O)[C@@]21OC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O7/c1-7-5-17-6-18(7,24)4-3-8(17)19-11(9(17)14(21)22)16(2,15(23)26-19)13-10(25-13)12(19)20/h8-13,20,24H,1,3-6H2,2H3,(H,21,22)/t8-,9-,10+,11-,12-,13+,16+,17+,18+,19-/m1/s1

> <INCHI_KEY>
GHWOQFZWXKNOMS-NRZJQWMRSA-N

> <FORMULA>
C19H22O7

> <MOLECULAR_WEIGHT>
362.378

> <EXACT_MASS>
362.136553048

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
35.42742691227034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,5S,8S,9S,10R,11S,12R,14S,15R)-5,15-dihydroxy-11-methyl-6-methylidene-17-oxo-13,16-dioxahexacyclo[9.4.2.1^{5,8}.0^{1,10}.0^{2,8}.0^{12,14}]octadecane-9-carboxylic acid

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
-0.2752687013333328

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.92928482701815

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.023423560925897

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9047248273182801

> <JCHEM_POLAR_SURFACE_AREA>
116.59

> <JCHEM_REFRACTIVITY>
84.5118

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,8S,9S,10R,11S,12R,14S,15R)-5,15-dihydroxy-11-methyl-6-methylidene-17-oxo-13,16-dioxahexacyclo[9.4.2.1^{5,8}.0^{1,10}.0^{2,8}.0^{12,14}]octadecane-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031366
     RDKit          3D
Gibberellin A93
 48 53  0  0  0  0  0  0  0  0999 V2000
   -4.2928    0.3325    1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1490    0.5059    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9426    1.1991    1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8635    0.6816    0.1386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5239    0.8061   -1.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8164    0.0603   -0.9565 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8058    0.3413   -1.8557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701   -1.4111   -0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947   -1.7377    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5850   -0.7415    0.5388 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7929   -0.9633    0.0329 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9458   -0.7640   -1.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0731   -0.0072   -1.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    0.3661   -2.7417 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6959    0.3130   -0.3206 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4413    1.6033   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5555   -0.8683    0.0547 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5590   -1.3043    1.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9501   -2.0881    0.3968 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4686   -2.1998    0.5048 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0490   -2.5348    1.7952 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4887    0.2964    0.5815 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4594    1.3401    0.2344 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5306    2.5258    1.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005    2.4998    2.1089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2190    3.6624    0.8406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0960   -0.1766    0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4346    0.6943    2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0762    2.2780    1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7824    0.7481    2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431    0.4182   -2.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7918    1.8858   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4883   -0.3782   -1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271   -1.6288   -1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4078   -2.0175   -0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -2.7260    0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2867   -1.9578    1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5118   -0.7248    1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9928    2.3608   -1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5824    2.0445    0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4763    1.3900   -0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5516   -0.8504   -0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619   -3.0589    0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075   -3.0448   -0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4701   -3.4010    2.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7155    0.2142    1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7274    1.6774   -0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1534    4.3398    0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 15 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  6  2  1  0
 20 11  1  0
 10  4  1  0
 22 11  1  0
 23  4  1  0
 19 17  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  1
 16 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  6
 19 43  1  6
 20 44  1  6
 21 45  1  0
 22 46  1  1
 23 47  1  6
 26 48  1  0
M  END

HEADER    PROTEIN                                 28-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-JUL-20         0                                  
HETATM    1  C   UNK     0       0.262  -1.044   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.027   1.750   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.703   2.933   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.128   3.517   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.271   1.455   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.473   2.767   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.695   0.103   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.725   1.247   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.158   0.195   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.204   0.816   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.739  -2.508   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.246  -2.827   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -0.290  -3.653   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.201   2.506   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.366  -0.134   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.550  -2.881   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.237   0.043   0.000  0.00  0.00           O+0
HETATM   18  H   UNK     0      -1.201  -2.101   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0      -0.214  -0.007   0.000  0.00  0.00           H+0
HETATM   20  O   UNK     0      -2.546   3.279   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.733   3.653   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -5.204   0.190   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.538   1.739   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.871   0.969   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.871  -0.571   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.538  -1.340   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.204  -0.571   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.204   0.969   0.000  0.00  0.00           C+0
CONECT    1    9   11   27                                                  
CONECT    2    9    6                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    9   19   28                                             
CONECT    6    4    8    2   21                                             
CONECT    7    8    9                                                       
CONECT    8    6    7   10                                                  
CONECT    9    5    7    2    1                                             
CONECT   10    8                                                            
CONECT   11    1   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   15   28                                                       
CONECT   15   14   17   26                                                  
CONECT   16   26                                                            
CONECT   17   15                                                            
CONECT   18   27                                                            
CONECT   19    5                                                            
CONECT   20   23                                                            
CONECT   21    6                                                            
CONECT   22   24   25                                                       
CONECT   23   24   28   20                                                  
CONECT   24   23   25   22                                                  
CONECT   25   24   26   22                                                  
CONECT   26   25   27   16   15                                             
CONECT   27   26   28   18    1                                             
CONECT   28   23   27   14    5                                             
MASTER        0    0    0    0    0    0    0    0   28    0   66    0
END

COMPND    HMDB0031366
HETATM    1  C1  UNL     1      -4.293   0.333   1.049  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.149   0.506   0.435  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.943   1.199   1.035  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.863   0.682   0.139  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.524   0.806  -1.215  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.816   0.060  -0.957  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.806   0.341  -1.856  1.00  0.00           O  
HETATM    8  C7  UNL     1      -2.470  -1.411  -0.996  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.595  -1.738   0.168  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.585  -0.742   0.539  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.793  -0.963   0.033  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.946  -0.764  -1.348  1.00  0.00           O  
HETATM   13  C11 UNL     1       2.073  -0.007  -1.636  1.00  0.00           C  
HETATM   14  O3  UNL     1       2.531   0.366  -2.742  1.00  0.00           O  
HETATM   15  C12 UNL     1       2.696   0.313  -0.321  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.441   1.603  -0.335  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.555  -0.868   0.055  1.00  0.00           C  
HETATM   18  O4  UNL     1       3.559  -1.304   1.376  1.00  0.00           O  
HETATM   19  C15 UNL     1       2.950  -2.088   0.397  1.00  0.00           C  
HETATM   20  C16 UNL     1       1.469  -2.200   0.505  1.00  0.00           C  
HETATM   21  O5  UNL     1       1.049  -2.535   1.795  1.00  0.00           O  
HETATM   22  C17 UNL     1       1.489   0.296   0.581  1.00  0.00           C  
HETATM   23  C18 UNL     1       0.459   1.340   0.234  1.00  0.00           C  
HETATM   24  C19 UNL     1       0.531   2.526   1.100  1.00  0.00           C  
HETATM   25  O6  UNL     1       1.301   2.500   2.109  1.00  0.00           O  
HETATM   26  O7  UNL     1      -0.219   3.662   0.841  1.00  0.00           O  
HETATM   27  H1  UNL     1      -5.096  -0.177   0.534  1.00  0.00           H  
HETATM   28  H2  UNL     1      -4.435   0.694   2.063  1.00  0.00           H  
HETATM   29  H3  UNL     1      -2.076   2.278   1.055  1.00  0.00           H  
HETATM   30  H4  UNL     1      -1.782   0.748   2.044  1.00  0.00           H  
HETATM   31  H5  UNL     1      -0.943   0.418  -2.044  1.00  0.00           H  
HETATM   32  H6  UNL     1      -1.792   1.886  -1.328  1.00  0.00           H  
HETATM   33  H7  UNL     1      -4.488  -0.378  -1.795  1.00  0.00           H  
HETATM   34  H8  UNL     1      -1.927  -1.629  -1.925  1.00  0.00           H  
HETATM   35  H9  UNL     1      -3.408  -2.018  -0.946  1.00  0.00           H  
HETATM   36  H10 UNL     1      -1.072  -2.726   0.004  1.00  0.00           H  
HETATM   37  H11 UNL     1      -2.287  -1.958   1.036  1.00  0.00           H  
HETATM   38  H12 UNL     1      -0.512  -0.725   1.669  1.00  0.00           H  
HETATM   39  H13 UNL     1       2.993   2.361  -1.009  1.00  0.00           H  
HETATM   40  H14 UNL     1       3.582   2.045   0.650  1.00  0.00           H  
HETATM   41  H15 UNL     1       4.476   1.390  -0.728  1.00  0.00           H  
HETATM   42  H16 UNL     1       4.552  -0.850  -0.434  1.00  0.00           H  
HETATM   43  H17 UNL     1       3.462  -3.059   0.128  1.00  0.00           H  
HETATM   44  H18 UNL     1       1.107  -3.045  -0.149  1.00  0.00           H  
HETATM   45  H19 UNL     1       1.470  -3.401   2.005  1.00  0.00           H  
HETATM   46  H20 UNL     1       1.716   0.214   1.639  1.00  0.00           H  
HETATM   47  H21 UNL     1       0.727   1.677  -0.813  1.00  0.00           H  
HETATM   48  H22 UNL     1       0.153   4.340   0.161  1.00  0.00           H  
CONECT    1    2    2   27   28
CONECT    2    3    6
CONECT    3    4   29   30
CONECT    4    5   10   23
CONECT    5    6   31   32
CONECT    6    7    8
CONECT    7   33
CONECT    8    9   34   35
CONECT    9   10   36   37
CONECT   10   11   38
CONECT   11   12   20   22
CONECT   12   13
CONECT   13   14   14   15
CONECT   15   16   17   22
CONECT   16   39   40   41
CONECT   17   18   19   42
CONECT   18   19
CONECT   19   20   43
CONECT   20   21   44
CONECT   21   45
CONECT   22   23   46
CONECT   23   24   47
CONECT   24   25   25   26
CONECT   26   48
END

HMDB0031366
     RDKit          3D
Gibberellin A93
 48 53  0  0  0  0  0  0  0  0999 V2000
   -4.2928    0.3325    1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1490    0.5059    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9426    1.1991    1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8635    0.6816    0.1386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5239    0.8061   -1.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8164    0.0603   -0.9565 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8058    0.3413   -1.8557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701   -1.4111   -0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947   -1.7377    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5850   -0.7415    0.5388 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7929   -0.9633    0.0329 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9458   -0.7640   -1.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0731   -0.0072   -1.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    0.3661   -2.7417 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6959    0.3130   -0.3206 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4413    1.6033   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5555   -0.8683    0.0547 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5590   -1.3043    1.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9501   -2.0881    0.3968 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4686   -2.1998    0.5048 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0490   -2.5348    1.7952 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4887    0.2964    0.5815 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4594    1.3401    0.2344 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5306    2.5258    1.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005    2.4998    2.1089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2190    3.6624    0.8406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0960   -0.1766    0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4346    0.6943    2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0762    2.2780    1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7824    0.7481    2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431    0.4182   -2.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7918    1.8858   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4883   -0.3782   -1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271   -1.6288   -1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4078   -2.0175   -0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -2.7260    0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2867   -1.9578    1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5118   -0.7248    1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9928    2.3608   -1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5824    2.0445    0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4763    1.3900   -0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5516   -0.8504   -0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619   -3.0589    0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075   -3.0448   -0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4701   -3.4010    2.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7155    0.2142    1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7274    1.6774   -0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1534    4.3398    0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 15 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  6  2  1  0
 20 11  1  0
 10  4  1  0
 22 11  1  0
 23  4  1  0
 19 17  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  1
 16 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  6
 19 43  1  6
 20 44  1  6
 21 45  1  0
 22 46  1  1
 23 47  1  6
 26 48  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(1R,2R,5S,8S,9S,10R,11S,12R,14S,15R)-5,15-Dihydroxy-11-methyl-6-methylidene-17-oxo-13,16-dioxahexacyclo[9.4.2.1,.0,.0,.0,]octadecane-9-carboxylate	HMDB
GA93	HMDB
Gibberellin A93	HMDB

Chemical Formula

C₁₉H₂₂O₇

Average Molecular Weight

362.378

Monoisotopic Molecular Weight

362.136553048

IUPAC Name

(1R,2R,5S,8S,9S,10R,11S,12R,14S,15R)-5,15-dihydroxy-11-methyl-6-methylidene-17-oxo-13,16-dioxahexacyclo[9.4.2.1^{5,8}.0^{1,10}.0^{2,8}.0^{12,14}]octadecane-9-carboxylic acid

Traditional Name

(1R,2R,5S,8S,9S,10R,11S,12R,14S,15R)-5,15-dihydroxy-11-methyl-6-methylidene-17-oxo-13,16-dioxahexacyclo[9.4.2.1^{5,8}.0^{1,10}.0^{2,8}.0^{12,14}]octadecane-9-carboxylic acid

CAS Registry Number

188895-39-8

SMILES

[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@H]4O[C@H]4[C@@H](O)[C@@]21OC3=O

InChI Identifier

InChI=1S/C19H22O7/c1-7-5-17-6-18(7,24)4-3-8(17)19-11(9(17)14(21)22)16(2,15(23)26-19)13-10(25-13)12(19)20/h8-13,20,24H,1,3-6H2,2H3,(H,21,22)/t8-,9-,10+,11-,12-,13+,16+,17+,18+,19-/m1/s1

InChI Key

GHWOQFZWXKNOMS-NRZJQWMRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as c19-gibberellin 6-carboxylic acids. These are c19-gibberellins with a carboxyl group at the 6-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

C19-gibberellin 6-carboxylic acids

Alternative Parents

Substituents

20-norgibberellane-6-carboxylic acid
Diterpene lactone
Caprolactone
Oxepane
Gamma butyrolactone
Dicarboxylic acid or derivatives
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	145 - 146 °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	10.2 g/L	ALOGPS
logP	0.14	ALOGPS
logP	-0.28	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	4.02	ChemAxon
pKa (Strongest Basic)	-0.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	116.59 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	84.51 m³·mol⁻¹	ChemAxon
Polarizability	35.43 Å³	ChemAxon
Number of Rings	6	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]-	207.901	30932474
DeepCCS	[M+Na]+	181.984	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gibberellin A93	[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@H]4O[C@H]4[C@@H](O)[C@@]21OC3=O	4259.6	Standard polar	33892256
Gibberellin A93	[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@H]4O[C@H]4[C@@H](O)[C@@]21OC3=O	2694.3	Standard non polar	33892256
Gibberellin A93	[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@H]4O[C@H]4[C@@H](O)[C@@]21OC3=O	3043.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gibberellin A93,1TMS,isomer #1	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@]12OC(=O)[C@](C)([C@H]4O[C@H]4[C@H]1O)[C@H]2[C@@H]3C(=O)O	2740.1	Semi standard non polar	33892256
Gibberellin A93,1TMS,isomer #2	C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]12OC(=O)[C@](C)([C@H]4O[C@H]4[C@H]1O)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C	2689.4	Semi standard non polar	33892256
Gibberellin A93,1TMS,isomer #3	C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]12OC(=O)[C@](C)([C@H]4O[C@H]4[C@H]1O[Si](C)(C)C)[C@H]2[C@@H]3C(=O)O	2704.7	Semi standard non polar	33892256
Gibberellin A93,2TMS,isomer #1	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@]12OC(=O)[C@](C)([C@H]4O[C@H]4[C@H]1O[Si](C)(C)C)[C@H]2[C@@H]3C(=O)O	2739.7	Semi standard non polar	33892256
Gibberellin A93,2TMS,isomer #2	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@]12OC(=O)[C@](C)([C@H]4O[C@H]4[C@H]1O)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C	2729.1	Semi standard non polar	33892256
Gibberellin A93,2TMS,isomer #3	C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]12OC(=O)[C@](C)([C@H]4O[C@H]4[C@H]1O[Si](C)(C)C)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C	2696.9	Semi standard non polar	33892256
Gibberellin A93,3TMS,isomer #1	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@]12OC(=O)[C@](C)([C@H]4O[C@H]4[C@H]1O[Si](C)(C)C)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C	2735.2	Semi standard non polar	33892256
Gibberellin A93,1TBDMS,isomer #1	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@]12OC(=O)[C@](C)([C@H]4O[C@H]4[C@H]1O)[C@H]2[C@@H]3C(=O)O	2950.0	Semi standard non polar	33892256
Gibberellin A93,1TBDMS,isomer #2	C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]12OC(=O)[C@](C)([C@H]4O[C@H]4[C@H]1O)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C	2914.3	Semi standard non polar	33892256
Gibberellin A93,1TBDMS,isomer #3	C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]12OC(=O)[C@](C)([C@H]4O[C@H]4[C@H]1O[Si](C)(C)C(C)(C)C)[C@H]2[C@@H]3C(=O)O	2909.5	Semi standard non polar	33892256
Gibberellin A93,2TBDMS,isomer #1	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@]12OC(=O)[C@](C)([C@H]4O[C@H]4[C@H]1O[Si](C)(C)C(C)(C)C)[C@H]2[C@@H]3C(=O)O	3162.4	Semi standard non polar	33892256
Gibberellin A93,2TBDMS,isomer #2	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@]12OC(=O)[C@](C)([C@H]4O[C@H]4[C@H]1O)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C	3173.2	Semi standard non polar	33892256
Gibberellin A93,2TBDMS,isomer #3	C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]12OC(=O)[C@](C)([C@H]4O[C@H]4[C@H]1O[Si](C)(C)C(C)(C)C)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C	3136.0	Semi standard non polar	33892256
Gibberellin A93,3TBDMS,isomer #1	C=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@]12OC(=O)[C@](C)([C@H]4O[C@H]4[C@H]1O[Si](C)(C)C(C)(C)C)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C	3387.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Gibberellin A93 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 A93 10V, Negative-QTOF	splash10-03di-0009000000-4b0998ff5537aebcbe14	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A93 20V, Negative-QTOF	splash10-03di-0009000000-02cda6e1b91e5376190b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A93 40V, Negative-QTOF	splash10-0cdl-2019000000-416e3f6d57f783f7cf37	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A93 10V, Positive-QTOF	splash10-03di-0009000000-07d15cf110c0ea067bc1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A93 20V, Positive-QTOF	splash10-03xr-0019000000-1ff14c541c91e9e2d880	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A93 40V, Positive-QTOF	splash10-03di-0029000000-f744d84cc3790fd2f1a9	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003433

KNApSAcK ID

C00000228

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

Not Available

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 A93 (HMDB0031366)

MOL for HMDB0031366 (Gibberellin A93)

3D MOL for HMDB0031366 (Gibberellin A93)

3D SDF for HMDB0031366 (Gibberellin A93)

3D-SDF for HMDB0031366 (Gibberellin A93)

PDB for HMDB0031366 (Gibberellin A93)

3D PDB for HMDB0031366 (Gibberellin A93)

SMILES for HMDB0031366 (Gibberellin A93)

INCHI for HMDB0031366 (Gibberellin A93)

Structure for HMDB0031366 (Gibberellin A93)

3D Structure for HMDB0031366 (Gibberellin A93)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra