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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:37:22 UTC

Update Date

2022-03-07 02:56:07 UTC

HMDB ID

HMDB0039240

Secondary Accession Numbers

HMDB39240

Metabolite Identification

Common Name

Gibberellin A88

Description

Gibberellin A88 (GA88) belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Gibberellin A88 is found in apple. Gibberellin A88 is a constituent of apple seeds (Malus domestica).

Structure

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

  Mrv1652307272022302D          

 25 29  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  0  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    0.5212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6433   -0.3038    0.0000 C   0  0  1  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
   -1.3619    0.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3619   -0.7261    0.0000 C   0  0  2  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
   -2.0732    0.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0732   -0.3038    0.0000 C   0  0  2  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
   -2.7901   -0.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  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
 14 16  1  6  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 18 19  1  6  0  0  0
 20 21  1  0  0  0  0
 15 24  1  1  0  0  0
 14  5  1  0  0  0  0
 15  1  1  0  0  0  0
 21 25  1  1  0  0  0
M  END

HMDB0039240
     RDKit          3D
Gibberellin A88
 46 50  0  0  0  0  0  0  0  0999 V2000
    4.4216    1.5256   -0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3596    0.7834   -0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288    1.1132   -0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    0.0782    0.3239 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2138   -0.5280    1.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3823   -0.6046    0.2417 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0987   -1.5316   -0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391   -1.7573   -1.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064   -1.0448   -0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7261   -1.0581   -0.5023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4606   -1.2037   -1.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9368   -1.3673   -1.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4249   -0.2530   -0.5364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4432    0.9385   -1.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4679   -0.0407    0.6415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0044    0.9110    1.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1937   -1.3614    1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297   -1.8683    2.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2963   -1.9791    0.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541    0.3155    0.0466 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0439    0.5979    1.0208 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0716    2.0626    1.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7387    2.8636    0.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580    2.6794    1.9275 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4343    1.2252   -0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2668    2.5364   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7318    0.9545   -1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819    2.1510   -0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9323   -1.5460    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5145    0.1430    2.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3253   -0.8424    0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164   -1.1558   -1.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6038   -2.5000   -0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3755   -2.5579   -1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3756   -0.2941   -2.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1952   -2.0925   -2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5758   -1.4543   -2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9498   -2.3041   -0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4293   -0.5177   -0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2372    0.9780   -1.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2594    1.8986    1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013    0.9377    2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9507    0.4706    2.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2578    1.0582   -0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2231    0.1640    2.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382    3.4763    2.5021 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  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  2  0
 17 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  6  2  1  0
 10 19  1  1
  9  4  1  0
 20 10  1  0
 21  4  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  1
  7 32  1  0
  7 33  1  0
  8 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  1
 14 40  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 20 44  1  6
 21 45  1  1
 24 46  1  0
M  END

  Mrv1652307272022302D          

 25 29  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  0  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    0.5212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6433   -0.3038    0.0000 C   0  0  1  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
   -1.3619    0.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3619   -0.7261    0.0000 C   0  0  2  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
   -2.0732    0.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0732   -0.3038    0.0000 C   0  0  2  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
   -2.7901   -0.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  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
 14 16  1  6  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 18 19  1  6  0  0  0
 20 21  1  0  0  0  0
 15 24  1  1  0  0  0
 14  5  1  0  0  0  0
 15  1  1  0  0  0  0
 21 25  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0039240

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12[C@H](C(O)=O)[C@@]34C[C@@H](CC=C3[C@]11CC[C@H](O)[C@@]2(C)C(=O)O1)C(=C)C4

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h4,10,12-14,20H,1,3,5-8H2,2H3,(H,21,22)/t10-,12+,13-,14-,17-,18+,19-/m1/s1

> <INCHI_KEY>
BSBICXIQCTXPMN-OOULSYMHSA-N

> <FORMULA>
C19H22O5

> <MOLECULAR_WEIGHT>
330.375

> <EXACT_MASS>
330.146723814

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.00542290062211

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,8S,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadec-2-ene-9-carboxylic acid

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.2326940340000005

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.444386897327597

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.251191140158928

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0424850888268233

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
84.85179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,8S,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadec-2-ene-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039240
     RDKit          3D
Gibberellin A88
 46 50  0  0  0  0  0  0  0  0999 V2000
    4.4216    1.5256   -0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3596    0.7834   -0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288    1.1132   -0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    0.0782    0.3239 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2138   -0.5280    1.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3823   -0.6046    0.2417 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0987   -1.5316   -0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391   -1.7573   -1.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064   -1.0448   -0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7261   -1.0581   -0.5023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4606   -1.2037   -1.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9368   -1.3673   -1.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4249   -0.2530   -0.5364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4432    0.9385   -1.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4679   -0.0407    0.6415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0044    0.9110    1.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1937   -1.3614    1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297   -1.8683    2.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2963   -1.9791    0.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541    0.3155    0.0466 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0439    0.5979    1.0208 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0716    2.0626    1.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7387    2.8636    0.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580    2.6794    1.9275 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4343    1.2252   -0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2668    2.5364   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7318    0.9545   -1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819    2.1510   -0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9323   -1.5460    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5145    0.1430    2.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3253   -0.8424    0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164   -1.1558   -1.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6038   -2.5000   -0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3755   -2.5579   -1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3756   -0.2941   -2.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1952   -2.0925   -2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5758   -1.4543   -2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9498   -2.3041   -0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4293   -0.5177   -0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2372    0.9780   -1.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2594    1.8986    1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013    0.9377    2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9507    0.4706    2.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2578    1.0582   -0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2231    0.1640    2.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382    3.4763    2.5021 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  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  2  0
 17 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  6  2  1  0
 10 19  1  1
  9  4  1  0
 20 10  1  0
 21  4  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  1
  7 32  1  0
  7 33  1  0
  8 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  1
 14 40  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 20 44  1  6
 21 45  1  1
 24 46  1  0
M  END

HEADER    PROTEIN                                 27-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-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  C   UNK     0      -1.201   0.973   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.201  -0.567   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.201   2.506   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.542   1.740   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.542  -1.355   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.366  -0.134   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.870   0.973   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.870  -0.567   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.550  -2.881   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.237   0.043   0.000  0.00  0.00           O+0
HETATM   24  H   UNK     0      -1.201  -2.101   0.000  0.00  0.00           H+0
HETATM   25  O   UNK     0      -5.208  -1.329   0.000  0.00  0.00           O+0
CONECT    1    9   11   15                                                  
CONECT    2    9    6                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    9   14                                                  
CONECT    6    4    8    2                                                  
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   16   17    5                                             
CONECT   15   14   18   24    1                                             
CONECT   16   14   19                                                       
CONECT   17   14   20                                                       
CONECT   18   15   21   22   19                                             
CONECT   19   16   23   18                                                  
CONECT   20   17   21                                                       
CONECT   21   18   20   25                                                  
CONECT   22   18                                                            
CONECT   23   19                                                            
CONECT   24   15                                                            
CONECT   25   21                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

COMPND    HMDB0039240
HETATM    1  C1  UNL     1       4.422   1.526  -0.504  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.360   0.783  -0.281  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.929   1.113  -0.479  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.175   0.078   0.324  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.214  -0.528   1.241  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.382  -0.605   0.242  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.099  -1.532  -0.900  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.639  -1.757  -1.141  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.706  -1.045  -0.546  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.726  -1.058  -0.502  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.461  -1.204  -1.804  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.937  -1.367  -1.414  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.425  -0.253  -0.536  1.00  0.00           C  
HETATM   14  O1  UNL     1      -3.443   0.938  -1.271  1.00  0.00           O  
HETATM   15  C14 UNL     1      -2.468  -0.041   0.642  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.004   0.911   1.642  1.00  0.00           C  
HETATM   17  C16 UNL     1      -2.194  -1.361   1.260  1.00  0.00           C  
HETATM   18  O2  UNL     1      -2.630  -1.868   2.303  1.00  0.00           O  
HETATM   19  O3  UNL     1      -1.296  -1.979   0.404  1.00  0.00           O  
HETATM   20  C17 UNL     1      -1.154   0.316   0.047  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.044   0.598   1.021  1.00  0.00           C  
HETATM   22  C19 UNL     1       0.072   2.063   1.165  1.00  0.00           C  
HETATM   23  O4  UNL     1      -0.739   2.864   0.591  1.00  0.00           O  
HETATM   24  O5  UNL     1       1.058   2.679   1.927  1.00  0.00           O  
HETATM   25  H1  UNL     1       5.434   1.225  -0.338  1.00  0.00           H  
HETATM   26  H2  UNL     1       4.267   2.536  -0.892  1.00  0.00           H  
HETATM   27  H3  UNL     1       1.732   0.955  -1.576  1.00  0.00           H  
HETATM   28  H4  UNL     1       1.682   2.151  -0.225  1.00  0.00           H  
HETATM   29  H5  UNL     1       1.932  -1.546   1.591  1.00  0.00           H  
HETATM   30  H6  UNL     1       2.515   0.143   2.046  1.00  0.00           H  
HETATM   31  H7  UNL     1       4.325  -0.842   0.772  1.00  0.00           H  
HETATM   32  H8  UNL     1       3.516  -1.156  -1.877  1.00  0.00           H  
HETATM   33  H9  UNL     1       3.604  -2.500  -0.713  1.00  0.00           H  
HETATM   34  H10 UNL     1       1.376  -2.558  -1.848  1.00  0.00           H  
HETATM   35  H11 UNL     1      -1.376  -0.294  -2.439  1.00  0.00           H  
HETATM   36  H12 UNL     1      -1.195  -2.092  -2.380  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.576  -1.454  -2.294  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.950  -2.304  -0.782  1.00  0.00           H  
HETATM   39  H15 UNL     1      -4.429  -0.518  -0.190  1.00  0.00           H  
HETATM   40  H16 UNL     1      -4.237   0.978  -1.874  1.00  0.00           H  
HETATM   41  H17 UNL     1      -3.259   1.899   1.260  1.00  0.00           H  
HETATM   42  H18 UNL     1      -2.301   0.938   2.500  1.00  0.00           H  
HETATM   43  H19 UNL     1      -3.951   0.471   2.058  1.00  0.00           H  
HETATM   44  H20 UNL     1      -1.258   1.058  -0.742  1.00  0.00           H  
HETATM   45  H21 UNL     1      -0.223   0.164   2.013  1.00  0.00           H  
HETATM   46  H22 UNL     1       0.838   3.476   2.502  1.00  0.00           H  
CONECT    1    2    2   25   26
CONECT    2    3    6
CONECT    3    4   27   28
CONECT    4    5    9   21
CONECT    5    6   29   30
CONECT    6    7   31
CONECT    7    8   32   33
CONECT    8    9    9   34
CONECT    9   10
CONECT   10   11   19   20
CONECT   11   12   35   36
CONECT   12   13   37   38
CONECT   13   14   15   39
CONECT   14   40
CONECT   15   16   17   20
CONECT   16   41   42   43
CONECT   17   18   18   19
CONECT   20   21   44
CONECT   21   22   45
CONECT   22   23   23   24
CONECT   24   46
END

HMDB0039240
     RDKit          3D
Gibberellin A88
 46 50  0  0  0  0  0  0  0  0999 V2000
    4.4216    1.5256   -0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3596    0.7834   -0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288    1.1132   -0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    0.0782    0.3239 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2138   -0.5280    1.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3823   -0.6046    0.2417 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0987   -1.5316   -0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391   -1.7573   -1.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064   -1.0448   -0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7261   -1.0581   -0.5023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4606   -1.2037   -1.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9368   -1.3673   -1.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4249   -0.2530   -0.5364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4432    0.9385   -1.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4679   -0.0407    0.6415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0044    0.9110    1.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1937   -1.3614    1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297   -1.8683    2.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2963   -1.9791    0.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541    0.3155    0.0466 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0439    0.5979    1.0208 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0716    2.0626    1.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7387    2.8636    0.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580    2.6794    1.9275 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4343    1.2252   -0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2668    2.5364   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7318    0.9545   -1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819    2.1510   -0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9323   -1.5460    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5145    0.1430    2.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3253   -0.8424    0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164   -1.1558   -1.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6038   -2.5000   -0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3755   -2.5579   -1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3756   -0.2941   -2.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1952   -2.0925   -2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5758   -1.4543   -2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9498   -2.3041   -0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4293   -0.5177   -0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2372    0.9780   -1.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2594    1.8986    1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013    0.9377    2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9507    0.4706    2.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2578    1.0582   -0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2231    0.1640    2.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382    3.4763    2.5021 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  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  2  0
 17 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  6  2  1  0
 10 19  1  1
  9  4  1  0
 20 10  1  0
 21  4  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  1
  7 32  1  0
  7 33  1  0
  8 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  1
 14 40  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 20 44  1  6
 21 45  1  1
 24 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
GA88	HMDB
Gibberellin A88	HMDB

Chemical Formula

C₁₉H₂₂O₅

Average Molecular Weight

330.375

Monoisotopic Molecular Weight

330.146723814

IUPAC Name

(1S,5R,8S,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadec-2-ene-9-carboxylic acid

Traditional Name

(1S,5R,8S,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadec-2-ene-9-carboxylic acid

CAS Registry Number

146959-87-7

SMILES

[H][C@]12[C@H](C(O)=O)[C@@]34C[C@@H](CC=C3[C@]11CC[C@H](O)[C@@]2(C)C(=O)O1)C(=C)C4

InChI Identifier

InChI=1S/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h4,10,12-14,20H,1,3,5-8H2,2H3,(H,21,22)/t10-,12+,13-,14-,17-,18+,19-/m1/s1

InChI Key

BSBICXIQCTXPMN-OOULSYMHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Sesquiterpenoid
Caprolactone
Oxepane
Gamma butyrolactone
Dicarboxylic acid or derivatives
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
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

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Source

Exogenous

Exogenous (HMDB: HMDB0039240)

Food

Fruit

Pome

Apple (FooDB: FOOD00105)
Pomes (FooDB: FOOD00856)

Endogenous

Endogenous (HMDB: HMDB0039240)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.68 g/L	ALOGPS
logP	1.52	ALOGPS
logP	1.23	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	4.25	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	84.85 m³·mol⁻¹	ChemAxon
Polarizability	34.01 Å³	ChemAxon
Number of Rings	5	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]-	217.532	30932474
DeepCCS	[M+Na]+	192.278	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gibberellin A88	[H][C@]12[C@H](C(O)=O)[C@@]34C[C@@H](CC=C3[C@]11CC[C@H](O)[C@@]2(C)C(=O)O1)C(=C)C4	4082.7	Standard polar	33892256
Gibberellin A88	[H][C@]12[C@H](C(O)=O)[C@@]34C[C@@H](CC=C3[C@]11CC[C@H](O)[C@@]2(C)C(=O)O1)C(=C)C4	2554.2	Standard non polar	33892256
Gibberellin A88	[H][C@]12[C@H](C(O)=O)[C@@]34C[C@@H](CC=C3[C@]11CC[C@H](O)[C@@]2(C)C(=O)O1)C(=C)C4	2873.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gibberellin A88,1TMS,isomer #1	C=C1C[C@]23C[C@H]1CC=C2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C	2604.1	Semi standard non polar	33892256
Gibberellin A88,1TMS,isomer #2	C=C1C[C@]23C[C@H]1CC=C2[C@@]12CC[C@H](O[Si](C)(C)C)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	2654.6	Semi standard non polar	33892256
Gibberellin A88,2TMS,isomer #1	C=C1C[C@]23C[C@H]1CC=C2[C@@]12CC[C@H](O[Si](C)(C)C)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C	2646.3	Semi standard non polar	33892256
Gibberellin A88,1TBDMS,isomer #1	C=C1C[C@]23C[C@H]1CC=C2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C	2847.7	Semi standard non polar	33892256
Gibberellin A88,1TBDMS,isomer #2	C=C1C[C@]23C[C@H]1CC=C2[C@@]12CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	2862.1	Semi standard non polar	33892256
Gibberellin A88,2TBDMS,isomer #1	C=C1C[C@]23C[C@H]1CC=C2[C@@]12CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C	3115.3	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 A88 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gibberellin A88 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 A88 10V, Negative-QTOF	splash10-004i-0009000000-03756f3a12ccb920c889	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A88 20V, Negative-QTOF	splash10-004i-0039000000-6874c3c9b70abb0d499f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A88 40V, Negative-QTOF	splash10-002f-9366000000-2f08cce0eaf08e748fca	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A88 10V, Positive-QTOF	splash10-01q9-0019000000-18fd57bf96fe601f90db	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A88 20V, Positive-QTOF	splash10-014r-0092000000-603342892aa6be23642b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A88 40V, Positive-QTOF	splash10-014i-0594000000-9ddb841b41d3bcf63b0c	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

FDB018777

KNApSAcK ID

C00000088

Chemspider ID

9210060

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11034886

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 A88 (HMDB0039240)

MOL for HMDB0039240 (Gibberellin A88)

3D MOL for HMDB0039240 (Gibberellin A88)

3D SDF for HMDB0039240 (Gibberellin A88)

3D-SDF for HMDB0039240 (Gibberellin A88)

PDB for HMDB0039240 (Gibberellin A88)

3D PDB for HMDB0039240 (Gibberellin A88)

SMILES for HMDB0039240 (Gibberellin A88)

INCHI for HMDB0039240 (Gibberellin A88)

Structure for HMDB0039240 (Gibberellin A88)

3D Structure for HMDB0039240 (Gibberellin A88)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra