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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 01:59:20 UTC

Update Date

2021-09-24 01:59:20 UTC

HMDB ID

HMDB0303450

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Gibberellin A8

Description

Gibberellin a8 is a member of the class of compounds known as c19-gibberellin 6-carboxylic acids. C19-gibberellin 6-carboxylic acids are c19-gibberellins with a carboxyl group at the 6-position. Gibberellin a8 is soluble (in water) and a weakly acidic compound (based on its pKa). Gibberellin a8 can be found in a number of food items such as horseradish tree, teff, sweet marjoram, and chinese chives, which makes gibberellin a8 a potential biomarker for the consumption of these food products.

Structure

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

  Mrv0541 02241215432D          

 26 30  0  0  0  0            999 V2000
   -2.6686   -0.7825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8502   -0.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2096   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3912   -1.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2491   -0.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7472    0.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2491    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165   -2.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7472   -0.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5299   -0.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350   -1.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4944    1.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6760    1.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557    2.2772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5299   -0.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350    0.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6723    2.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690    1.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690    0.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624   -0.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2808   -0.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9214    0.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8502    0.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163    0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686    1.2452    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
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END

HMDB0303450
     RDKit          3D
Gibberellin A8
 50 54  0  0  0  0  0  0  0  0999 V2000
    4.8133    0.8310    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5419    0.4981    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739    1.3821   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1825    0.5523    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6342   -0.4707    1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757   -0.8790    0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7517   -1.6088    1.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7603   -1.5110   -0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284   -1.5249   -1.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6357   -0.1975   -1.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8193   -0.3313   -0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3381   -1.7200   -0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8613   -1.6149   -0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4242   -2.8699   -0.4552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194   -0.7617    0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8296   -1.3864    1.7071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4632    0.5852    0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9891    1.5111    1.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6687    1.0611   -0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5780    1.8528   -1.3307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620    0.4595   -1.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0334    0.2345    0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0300    1.3441    0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834    2.4705   -0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635    2.6321   -1.3738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.4144   -0.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5486    0.0984    0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1354    1.8372    0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3947    2.2253    0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    1.7659   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0092   -1.3609    1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324    0.0002    2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1696   -0.9943    1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1136   -2.5677   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509   -0.9894   -1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976   -1.7473   -2.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7822   -2.3122   -0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7674    0.4495   -2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050   -2.2123    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1311   -2.3395   -1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3324   -1.1670   -1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7393   -3.5658   -0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2987   -0.6149    0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5648   -0.7132    2.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6675    0.9991    2.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1309    1.9361    2.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5100    2.3503    1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8217   -0.4944    1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1454    1.6293    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    3.8347   -0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  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  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  6  2  1  0
 21 11  1  0
 10  4  1  0
 22 11  1  0
 23  4  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  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 22 48  1  0
 23 49  1  0
 26 50  1  0
M  END

  Mrv0541 02241215432D          

 26 30  0  0  0  0            999 V2000
   -2.6686   -0.7825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8502   -0.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2096   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3912   -1.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2491   -0.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7472    0.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2491    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165   -2.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7472   -0.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5299   -0.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350   -1.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4944    1.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6760    1.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557    2.2772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5299   -0.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350    0.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6723    2.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690    1.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690    0.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624   -0.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2808   -0.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9214    0.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8502    0.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163    0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686    1.2452    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
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303450

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12C3C(C(O)=O)C45CC(=C)C(O)(C4)CCC5C3(CC(O)C1O)OC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)

> <INCHI_KEY>
WZRRJZYYGOOHRC-UHFFFAOYSA-N

> <FORMULA>
C19H24O7

> <MOLECULAR_WEIGHT>
364.3897

> <EXACT_MASS>
364.152203122

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.42371539453399

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,12,13-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-0.746677592666666

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.401409820121973

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.11056141731746

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9049286693550885

> <JCHEM_POLAR_SURFACE_AREA>
124.28999999999999

> <JCHEM_REFRACTIVITY>
86.92479999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,12,13-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303450
     RDKit          3D
Gibberellin A8
 50 54  0  0  0  0  0  0  0  0999 V2000
    4.8133    0.8310    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5419    0.4981    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739    1.3821   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1825    0.5523    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6342   -0.4707    1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757   -0.8790    0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7517   -1.6088    1.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7603   -1.5110   -0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284   -1.5249   -1.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6357   -0.1975   -1.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8193   -0.3313   -0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3381   -1.7200   -0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8613   -1.6149   -0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4242   -2.8699   -0.4552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194   -0.7617    0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8296   -1.3864    1.7071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4632    0.5852    0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9891    1.5111    1.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6687    1.0611   -0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5780    1.8528   -1.3307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620    0.4595   -1.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0334    0.2345    0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0300    1.3441    0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834    2.4705   -0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635    2.6321   -1.3738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.4144   -0.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5486    0.0984    0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1354    1.8372    0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3947    2.2253    0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    1.7659   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0092   -1.3609    1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324    0.0002    2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1696   -0.9943    1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1136   -2.5677   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509   -0.9894   -1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976   -1.7473   -2.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7822   -2.3122   -0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7674    0.4495   -2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050   -2.2123    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1311   -2.3395   -1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3324   -1.1670   -1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7393   -3.5658   -0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2987   -0.6149    0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5648   -0.7132    2.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6675    0.9991    2.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1309    1.9361    2.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5100    2.3503    1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8217   -0.4944    1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1454    1.6293    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    3.8347   -0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  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  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  6  2  1  0
 21 11  1  0
 10  4  1  0
 22 11  1  0
 23  4  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  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 22 48  1  0
 23 49  1  0
 26 50  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -4.981  -1.461   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.454  -1.726   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.258  -2.988   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.730  -2.524   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.465  -0.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.395   0.266   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.465   1.394   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.457  -4.516   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.395  -1.859   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.856  -1.660   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.985  -2.988   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.790   2.789   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.262   2.789   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.664   4.251   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.856  -0.199   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.985   0.730   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.122   4.516   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.590   3.121   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.062   2.789   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.062   1.195   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.863  -0.266   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.391  -0.797   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.587   0.266   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.454   1.793   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.457   1.063   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.981   2.324   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9   21                                             
CONECT    6    5    7   15                                                  
CONECT    7    6   13   20                                                  
CONECT    8    3                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10                                                            
CONECT   12   13                                                            
CONECT   13    7   12   14                                                  
CONECT   14   13                                                            
CONECT   15    2    6   10   16                                             
CONECT   16   15                                                            
CONECT   17   18                                                            
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20    7   19   21   25                                             
CONECT   21    5   20   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   18   23   25   26                                             
CONECT   25   20   24                                                       
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END

COMPND    HMDB0303450
HETATM    1  C1  UNL     1       4.813   0.831   0.247  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.542   0.498   0.154  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.374   1.382  -0.218  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.183   0.552   0.035  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.634  -0.471   1.036  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.976  -0.879   0.410  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.752  -1.609   1.274  1.00  0.00           O  
HETATM    8  C7  UNL     1       2.760  -1.511  -0.926  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.328  -1.525  -1.352  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.636  -0.198  -1.157  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.819  -0.331  -0.871  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.338  -1.720  -0.825  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.861  -1.615  -0.661  1.00  0.00           C  
HETATM   14  O2  UNL     1      -3.424  -2.870  -0.455  1.00  0.00           O  
HETATM   15  C13 UNL     1      -3.219  -0.762   0.524  1.00  0.00           C  
HETATM   16  O3  UNL     1      -2.830  -1.386   1.707  1.00  0.00           O  
HETATM   17  C14 UNL     1      -2.463   0.585   0.469  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.989   1.511   1.518  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.669   1.061  -0.924  1.00  0.00           C  
HETATM   20  O4  UNL     1      -3.578   1.853  -1.331  1.00  0.00           O  
HETATM   21  O5  UNL     1      -1.662   0.459  -1.681  1.00  0.00           O  
HETATM   22  C17 UNL     1      -1.033   0.235   0.547  1.00  0.00           C  
HETATM   23  C18 UNL     1      -0.030   1.344   0.574  1.00  0.00           C  
HETATM   24  C19 UNL     1      -0.283   2.471  -0.309  1.00  0.00           C  
HETATM   25  O6  UNL     1       0.364   2.632  -1.374  1.00  0.00           O  
HETATM   26  O7  UNL     1      -1.246   3.414  -0.020  1.00  0.00           O  
HETATM   27  H1  UNL     1       5.549   0.098   0.524  1.00  0.00           H  
HETATM   28  H2  UNL     1       5.135   1.837   0.048  1.00  0.00           H  
HETATM   29  H3  UNL     1       2.395   2.225   0.502  1.00  0.00           H  
HETATM   30  H4  UNL     1       2.499   1.766  -1.251  1.00  0.00           H  
HETATM   31  H5  UNL     1       1.009  -1.361   1.106  1.00  0.00           H  
HETATM   32  H6  UNL     1       1.832   0.000   2.016  1.00  0.00           H  
HETATM   33  H7  UNL     1       4.170  -0.994   1.926  1.00  0.00           H  
HETATM   34  H8  UNL     1       3.114  -2.568  -0.906  1.00  0.00           H  
HETATM   35  H9  UNL     1       3.351  -0.989  -1.732  1.00  0.00           H  
HETATM   36  H10 UNL     1       1.298  -1.747  -2.437  1.00  0.00           H  
HETATM   37  H11 UNL     1       0.782  -2.312  -0.837  1.00  0.00           H  
HETATM   38  H12 UNL     1       0.767   0.450  -2.044  1.00  0.00           H  
HETATM   39  H13 UNL     1      -1.005  -2.212   0.133  1.00  0.00           H  
HETATM   40  H14 UNL     1      -1.131  -2.340  -1.701  1.00  0.00           H  
HETATM   41  H15 UNL     1      -3.332  -1.167  -1.558  1.00  0.00           H  
HETATM   42  H16 UNL     1      -2.739  -3.566  -0.605  1.00  0.00           H  
HETATM   43  H17 UNL     1      -4.299  -0.615   0.529  1.00  0.00           H  
HETATM   44  H18 UNL     1      -2.565  -0.713   2.392  1.00  0.00           H  
HETATM   45  H19 UNL     1      -3.667   0.999   2.241  1.00  0.00           H  
HETATM   46  H20 UNL     1      -2.131   1.936   2.071  1.00  0.00           H  
HETATM   47  H21 UNL     1      -3.510   2.350   1.019  1.00  0.00           H  
HETATM   48  H22 UNL     1      -0.822  -0.494   1.323  1.00  0.00           H  
HETATM   49  H23 UNL     1       0.145   1.629   1.631  1.00  0.00           H  
HETATM   50  H24 UNL     1      -1.761   3.835  -0.780  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   21   22
CONECT   12   13   39   40
CONECT   13   14   15   41
CONECT   14   42
CONECT   15   16   17   43
CONECT   16   44
CONECT   17   18   19   22
CONECT   18   45   46   47
CONECT   19   20   20   21
CONECT   22   23   48
CONECT   23   24   49
CONECT   24   25   25   26
CONECT   26   50
END

HMDB0303450
     RDKit          3D
Gibberellin A8
 50 54  0  0  0  0  0  0  0  0999 V2000
    4.8133    0.8310    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5419    0.4981    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739    1.3821   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1825    0.5523    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6342   -0.4707    1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757   -0.8790    0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7517   -1.6088    1.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7603   -1.5110   -0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284   -1.5249   -1.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6357   -0.1975   -1.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8193   -0.3313   -0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3381   -1.7200   -0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8613   -1.6149   -0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4242   -2.8699   -0.4552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194   -0.7617    0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8296   -1.3864    1.7071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4632    0.5852    0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9891    1.5111    1.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6687    1.0611   -0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5780    1.8528   -1.3307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620    0.4595   -1.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0334    0.2345    0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0300    1.3441    0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834    2.4705   -0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635    2.6321   -1.3738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.4144   -0.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5486    0.0984    0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1354    1.8372    0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3947    2.2253    0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    1.7659   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0092   -1.3609    1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324    0.0002    2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1696   -0.9943    1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1136   -2.5677   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509   -0.9894   -1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976   -1.7473   -2.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7822   -2.3122   -0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7674    0.4495   -2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050   -2.2123    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1311   -2.3395   -1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3324   -1.1670   -1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7393   -3.5658   -0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2987   -0.6149    0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5648   -0.7132    2.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6675    0.9991    2.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1309    1.9361    2.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5100    2.3503    1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8217   -0.4944    1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1454    1.6293    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    3.8347   -0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  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  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  6  2  1  0
 21 11  1  0
 10  4  1  0
 22 11  1  0
 23  4  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  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 22 48  1  0
 23 49  1  0
 26 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₂₄O₇

Average Molecular Weight

364.3897

Monoisotopic Molecular Weight

364.152203122

IUPAC Name

5,12,13-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid

Traditional Name

5,12,13-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC12C3C(C(O)=O)C45CC(=C)C(O)(C4)CCC5C3(CC(O)C1O)OC2=O

InChI Identifier

InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)

InChI Key

WZRRJZYYGOOHRC-UHFFFAOYSA-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
2-hydroxy,20-norgibberellane
Diterpene lactone
Caprolactone
Oxepane
Dicarboxylic acid or derivatives
Gamma butyrolactone
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Lactone
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0303450)

Herbs and Spices (FooDB: FOOD00866)

Nut

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

Fruit

Pome

Drupe

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

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
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)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

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

Citrus

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

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

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

Root vegetable

Cabbage

Leaf vegetable

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

Mushroom

Tuber

Onion-family vegetable

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

Other vegetable

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

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

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

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

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

Gourd

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

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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
logP	-0.41	ALOGPS
logP	-0.75	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	4.11	ChemAxon
pKa (Strongest Basic)	-0.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	86.92 m³·mol⁻¹	ChemAxon
Polarizability	36.42 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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
AllCCS	[M+H]+	183.05	32859911
AllCCS	[M+H-H2O]+	180.44	32859911
AllCCS	[M+Na]+	186.144	32859911
AllCCS	[M+NH4]+	185.455	32859911
AllCCS	[M-H]-	186.612	32859911
AllCCS	[M+Na-2H]-	186.355	32859911
AllCCS	[M+HCOO]-	186.216	32859911
DeepCCS	[M-2H]-	221.695	30932474
DeepCCS	[M+Na]+	196.922	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A8 10V, Positive-QTOF	splash10-00mk-0009000000-350665701318b1baf6f7	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A8 20V, Positive-QTOF	splash10-0ftb-0319000000-08bed2c8925b3d8ec0ad	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A8 40V, Positive-QTOF	splash10-0udi-1938000000-b4f19491914c2e9e55ed	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A8 10V, Negative-QTOF	splash10-03di-0009000000-fa667a50aa0cea255fbd	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A8 20V, Negative-QTOF	splash10-0wmj-0009000000-85442171f7c5613170b9	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A8 40V, Negative-QTOF	splash10-0kdl-4397000000-72938e44693d3a55c3cc	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A8 10V, Positive-QTOF	splash10-014i-0009000000-234f5e526adc8fbeb56a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A8 20V, Positive-QTOF	splash10-0gb9-0009000000-255b46c3cf49c76c5d2f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A8 40V, Positive-QTOF	splash10-00kr-0229000000-937b5796389dc85cbb93	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A8 10V, Negative-QTOF	splash10-03di-0009000000-cbbc9df830dd6d6ce0ea	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A8 20V, Negative-QTOF	splash10-03dj-0009000000-e9e592b66e0c1b21cce6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A8 40V, Negative-QTOF	splash10-0w2a-0029000000-a30a3bec5e37ed86e005	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB013650

KNApSAcK ID

Not Available

Chemspider ID

2521617

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3272188

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

Not Available

Showing metabocard for Gibberellin A8 (HMDB0303450)

MOL for HMDB0303450 (Gibberellin A8)

3D MOL for HMDB0303450 (Gibberellin A8)

3D SDF for HMDB0303450 (Gibberellin A8)

3D-SDF for HMDB0303450 (Gibberellin A8)

PDB for HMDB0303450 (Gibberellin A8)

3D PDB for HMDB0303450 (Gibberellin A8)

SMILES for HMDB0303450 (Gibberellin A8)

INCHI for HMDB0303450 (Gibberellin A8)

Structure for HMDB0303450 (Gibberellin A8)

3D Structure for HMDB0303450 (Gibberellin A8)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra