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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 03:43:14 UTC

Update Date

2021-09-24 03:43:14 UTC

HMDB ID

HMDB0303670

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Gibberellin A85

Description

Gibberellin a85 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 a85 is soluble (in water) and a weakly acidic compound (based on its pKa). Gibberellin a85 can be found in japanese pumpkin, sweet cherry, turnip, and winter squash, which makes gibberellin a85 a potential biomarker for the consumption of these food products.

Structure

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

  Mrv0541 02241216512D          

 26 30  0  0  0  0            999 V2000
   -0.6059   -1.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3335   -1.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425   -1.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0401    1.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4443    1.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1209    0.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868   -0.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958   -0.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575    0.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526    1.3742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8191    1.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4958    1.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6868    0.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6868    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808    0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7892    0.6467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9509    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3041   -0.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9808   -1.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101   -0.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018   -0.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251   -0.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341   -1.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0616   -0.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9509   -0.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  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
 25 26  1  0  0  0  0
M  END

HMDB0303670
     RDKit          3D
Gibberellin A85
 50 54  0  0  0  0  0  0  0  0999 V2000
    4.3631   -0.1886   -1.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.3711   -0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661   -0.9175   -1.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510   -0.5449   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7199   -0.8448    1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022   -0.0664    0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0512   -0.4791    1.5382 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6946    1.3835    0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207    2.1945    0.3524 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724    1.7517    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6390    0.9299   -0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8375    0.9693   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4844    2.1371    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9741    2.0584   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076    0.6921    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6561    0.5582    1.6467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946   -0.4059   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3657   -1.7279   -0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4261   -0.0300   -1.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0943   -0.4413   -2.7324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425    0.8191   -1.7141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151   -0.3450    0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345   -1.2969   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2654   -2.5970    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9946   -2.9179    1.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6664   -3.5275   -0.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627   -0.4318   -2.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2351    0.2088   -0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617   -0.4970   -2.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0200   -2.0427   -1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011   -0.4836    1.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460   -1.9201    1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0484   -1.4318    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482    1.5523    2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778    2.8216    0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540    1.7935    1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893    2.8202    0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0138    1.3135   -1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0497    3.0601   -0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4549    2.1087    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1042    2.1461   -1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188    2.8368    0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5359    0.6259   -0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5915    0.6976    1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3760   -1.6414   -0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5334   -1.9614    0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473   -2.5501   -0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954   -0.2921    1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5895   -1.4407   -1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567   -4.0839   -0.9275 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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 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 12  1  0
 11  4  1  0
 22 12  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
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 13 40  1  0
 14 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 02241216512D          

 26 30  0  0  0  0            999 V2000
   -0.6059   -1.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3335   -1.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425   -1.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0401    1.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4443    1.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1209    0.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868   -0.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958   -0.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575    0.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526    1.3742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8191    1.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4958    1.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6868    0.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6868    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808    0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7892    0.6467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9509    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3041   -0.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9808   -1.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101   -0.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018   -0.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251   -0.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341   -1.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0616   -0.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9509   -0.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  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
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303670

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12C3C(C(O)=O)C45CC(=C)C(O)(C4)C(O)CC5C3(CCC1O)OC2=O

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

> <INCHI_KEY>
SLQZHTBESWFEAE-UHFFFAOYSA-N

> <FORMULA>
C19H24O7

> <MOLECULAR_WEIGHT>
364.3897

> <EXACT_MASS>
364.152203122

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
35.98526991921335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,12-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
-0.673883586666666

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.177419589273509

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.110556967047577

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0419589952717354

> <JCHEM_POLAR_SURFACE_AREA>
124.29000000000002

> <JCHEM_REFRACTIVITY>
86.96839999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,12-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

$$$$

HMDB0303670
     RDKit          3D
Gibberellin A85
 50 54  0  0  0  0  0  0  0  0999 V2000
    4.3631   -0.1886   -1.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.3711   -0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661   -0.9175   -1.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510   -0.5449   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7199   -0.8448    1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022   -0.0664    0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0512   -0.4791    1.5382 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6946    1.3835    0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207    2.1945    0.3524 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724    1.7517    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6390    0.9299   -0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8375    0.9693   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4844    2.1371    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9741    2.0584   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076    0.6921    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6561    0.5582    1.6467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946   -0.4059   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3657   -1.7279   -0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4261   -0.0300   -1.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0943   -0.4413   -2.7324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425    0.8191   -1.7141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151   -0.3450    0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345   -1.2969   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2654   -2.5970    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9946   -2.9179    1.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6664   -3.5275   -0.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627   -0.4318   -2.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2351    0.2088   -0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617   -0.4970   -2.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0200   -2.0427   -1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011   -0.4836    1.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460   -1.9201    1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0484   -1.4318    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482    1.5523    2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778    2.8216    0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540    1.7935    1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893    2.8202    0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0138    1.3135   -1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0497    3.0601   -0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4549    2.1087    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1042    2.1461   -1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188    2.8368    0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5359    0.6259   -0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5915    0.6976    1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3760   -1.6414   -0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5334   -1.9614    0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473   -2.5501   -0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954   -0.2921    1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5895   -1.4407   -1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567   -4.0839   -0.9275 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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 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 12  1  0
 11  4  1  0
 22 12  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
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 13 40  1  0
 14 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      -1.131  -3.169   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.489  -2.867   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.999  -3.471   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.075   3.471   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.829   2.113   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.226   0.604   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.282  -0.604   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.792  -0.905   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.094   0.604   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.338   2.565   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.396   3.471   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.792   2.113   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.282   1.811   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.282   0.151   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.641   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.697   0.755   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.207   1.207   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -5.508   0.000   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.301  -0.905   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.697  -2.113   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.886  -1.811   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.377  -1.811   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.980  -1.358   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.490  -1.962   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.848  -0.905   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.508  -0.905   0.000  0.00  0.00           O+0
CONECT    1    2   22                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    4    6   10                                                  
CONECT    6    5    7   14                                                  
CONECT    7    6    8   22                                                  
CONECT    8    2    7    9   19                                             
CONECT    9    8                                                            
CONECT   10    5                                                            
CONECT   11   12                                                            
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14    6   13   15   23                                             
CONECT   15   14   16                                                       
CONECT   16   12   15   17   25                                             
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19    8   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22    1    7   21   23                                             
CONECT   23   14   22   24                                                  
CONECT   24   23   25                                                       
CONECT   25   16   24   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END

COMPND    HMDB0303670
HETATM    1  C1  UNL     1       4.363  -0.189  -1.343  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.228  -0.371  -0.696  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.966  -0.918  -1.298  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.951  -0.545  -0.266  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.720  -0.845   1.027  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.002  -0.066   0.745  1.00  0.00           C  
HETATM    7  O1  UNL     1       4.051  -0.479   1.538  1.00  0.00           O  
HETATM    8  C7  UNL     1       2.695   1.383   0.994  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.621   2.194   0.352  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.272   1.752   0.701  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.639   0.930  -0.368  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.838   0.969  -0.386  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.484   2.137   0.264  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.974   2.058  -0.096  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.508   0.692   0.277  1.00  0.00           C  
HETATM   16  O3  UNL     1      -3.656   0.558   1.647  1.00  0.00           O  
HETATM   17  C14 UNL     1      -2.695  -0.406  -0.338  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.366  -1.728  -0.199  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.426  -0.030  -1.748  1.00  0.00           C  
HETATM   20  O4  UNL     1      -3.094  -0.441  -2.732  1.00  0.00           O  
HETATM   21  O5  UNL     1      -1.343   0.819  -1.714  1.00  0.00           O  
HETATM   22  C17 UNL     1      -1.315  -0.345   0.255  1.00  0.00           C  
HETATM   23  C18 UNL     1      -0.335  -1.297  -0.352  1.00  0.00           C  
HETATM   24  C19 UNL     1      -0.265  -2.597   0.338  1.00  0.00           C  
HETATM   25  O6  UNL     1      -0.995  -2.918   1.294  1.00  0.00           O  
HETATM   26  O7  UNL     1       0.666  -3.528  -0.097  1.00  0.00           O  
HETATM   27  H1  UNL     1       4.463  -0.432  -2.397  1.00  0.00           H  
HETATM   28  H2  UNL     1       5.235   0.209  -0.851  1.00  0.00           H  
HETATM   29  H3  UNL     1       1.762  -0.497  -2.290  1.00  0.00           H  
HETATM   30  H4  UNL     1       2.020  -2.043  -1.319  1.00  0.00           H  
HETATM   31  H5  UNL     1       1.201  -0.484   1.912  1.00  0.00           H  
HETATM   32  H6  UNL     1       1.946  -1.920   1.015  1.00  0.00           H  
HETATM   33  H7  UNL     1       4.048  -1.432   1.745  1.00  0.00           H  
HETATM   34  H8  UNL     1       2.848   1.552   2.100  1.00  0.00           H  
HETATM   35  H9  UNL     1       4.078   2.822   0.967  1.00  0.00           H  
HETATM   36  H10 UNL     1       0.654   1.793   1.640  1.00  0.00           H  
HETATM   37  H11 UNL     1       1.289   2.820   0.335  1.00  0.00           H  
HETATM   38  H12 UNL     1       1.014   1.314  -1.357  1.00  0.00           H  
HETATM   39  H13 UNL     1      -1.050   3.060  -0.147  1.00  0.00           H  
HETATM   40  H14 UNL     1      -1.455   2.109   1.374  1.00  0.00           H  
HETATM   41  H15 UNL     1      -3.104   2.146  -1.215  1.00  0.00           H  
HETATM   42  H16 UNL     1      -3.519   2.837   0.433  1.00  0.00           H  
HETATM   43  H17 UNL     1      -4.536   0.626  -0.164  1.00  0.00           H  
HETATM   44  H18 UNL     1      -4.591   0.698   1.950  1.00  0.00           H  
HETATM   45  H19 UNL     1      -4.376  -1.641  -0.684  1.00  0.00           H  
HETATM   46  H20 UNL     1      -3.533  -1.961   0.854  1.00  0.00           H  
HETATM   47  H21 UNL     1      -2.847  -2.550  -0.703  1.00  0.00           H  
HETATM   48  H22 UNL     1      -1.295  -0.292   1.347  1.00  0.00           H  
HETATM   49  H23 UNL     1      -0.589  -1.441  -1.417  1.00  0.00           H  
HETATM   50  H24 UNL     1       0.457  -4.084  -0.927  1.00  0.00           H  
CONECT    1    2    2   27   28
CONECT    2    3    6
CONECT    3    4   29   30
CONECT    4    5   11   23
CONECT    5    6   31   32
CONECT    6    7    8
CONECT    7   33
CONECT    8    9   10   34
CONECT    9   35
CONECT   10   11   36   37
CONECT   11   12   38
CONECT   12   13   21   22
CONECT   13   14   39   40
CONECT   14   15   41   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

HMDB0303670
     RDKit          3D
Gibberellin A85
 50 54  0  0  0  0  0  0  0  0999 V2000
    4.3631   -0.1886   -1.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.3711   -0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661   -0.9175   -1.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510   -0.5449   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7199   -0.8448    1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022   -0.0664    0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0512   -0.4791    1.5382 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6946    1.3835    0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207    2.1945    0.3524 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724    1.7517    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6390    0.9299   -0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8375    0.9693   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4844    2.1371    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9741    2.0584   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076    0.6921    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6561    0.5582    1.6467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946   -0.4059   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3657   -1.7279   -0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4261   -0.0300   -1.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0943   -0.4413   -2.7324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425    0.8191   -1.7141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151   -0.3450    0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345   -1.2969   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2654   -2.5970    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9946   -2.9179    1.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6664   -3.5275   -0.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627   -0.4318   -2.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2351    0.2088   -0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617   -0.4970   -2.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0200   -2.0427   -1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011   -0.4836    1.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460   -1.9201    1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0484   -1.4318    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482    1.5523    2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778    2.8216    0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540    1.7935    1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893    2.8202    0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0138    1.3135   -1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0497    3.0601   -0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4549    2.1087    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1042    2.1461   -1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188    2.8368    0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5359    0.6259   -0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5915    0.6976    1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3760   -1.6414   -0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5334   -1.9614    0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473   -2.5501   -0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954   -0.2921    1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5895   -1.4407   -1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567   -4.0839   -0.9275 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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 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 12  1  0
 11  4  1  0
 22 12  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
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 13 40  1  0
 14 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

4,5,12-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid

Traditional Name

4,5,12-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)C(O)CC5C3(CCC1O)OC2=O

InChI Identifier

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

InChI Key

SLQZHTBESWFEAE-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
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: HMDB0303670)

Food

Herb and spice

Herb

Turnip (FooDB: FOOD00036)

Fruit

Drupe

Sweet cherry (FooDB: FOOD00145)

Gourd

Winter squash (FooDB: FOOD00283)
Japanese pumpkin (FooDB: FOOD00886)

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	-0.49	ALOGPS
logP	-0.67	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	4.11	ChemAxon
pKa (Strongest Basic)	-3	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	86.97 m³·mol⁻¹	ChemAxon
Polarizability	35.99 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]+	182.898	32859911
AllCCS	[M+H-H2O]+	180.277	32859911
AllCCS	[M+Na]+	186.006	32859911
AllCCS	[M+NH4]+	185.314	32859911
AllCCS	[M-H]-	186.901	32859911
AllCCS	[M+Na-2H]-	186.611	32859911
AllCCS	[M+HCOO]-	186.435	32859911
DeepCCS	[M-2H]-	218.696	30932474
DeepCCS	[M+Na]+	193.924	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 A85 10V, Positive-QTOF	splash10-00kb-0009000000-059a5d60f4b88f4c51de	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A85 20V, Positive-QTOF	splash10-0ftb-0219000000-44d868bbd08efddbf6e6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A85 40V, Positive-QTOF	splash10-0udi-6819000000-98004f5d72c9974846e7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A85 10V, Negative-QTOF	splash10-03di-0009000000-b0db65bc86447fadddae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A85 20V, Negative-QTOF	splash10-0i00-0019000000-1b0190b1fc5708cdc306	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A85 40V, Negative-QTOF	splash10-00or-3294000000-b908a43c52863b853eca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A85 10V, Positive-QTOF	splash10-014i-0009000000-23995bc36ee6e46bc8a8	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A85 20V, Positive-QTOF	splash10-0uxr-0009000000-3e7c1904037c8b44fc84	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A85 40V, Positive-QTOF	splash10-00kr-0019000000-7879159149b577e06f87	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A85 10V, Negative-QTOF	splash10-03di-0009000000-cbbc9df830dd6d6ce0ea	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A85 20V, Negative-QTOF	splash10-03dj-0009000000-da3db5e217337b48ebd4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A85 40V, Negative-QTOF	splash10-0w29-0019000000-5860ece4ad5485055819	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

FDB017808

KNApSAcK ID

Not Available

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

157010091

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 A85 (HMDB0303670)

MOL for HMDB0303670 (Gibberellin A85)

3D MOL for HMDB0303670 (Gibberellin A85)

3D SDF for HMDB0303670 (Gibberellin A85)

3D-SDF for HMDB0303670 (Gibberellin A85)

PDB for HMDB0303670 (Gibberellin A85)

3D PDB for HMDB0303670 (Gibberellin A85)

SMILES for HMDB0303670 (Gibberellin A85)

INCHI for HMDB0303670 (Gibberellin A85)

Structure for HMDB0303670 (Gibberellin A85)

3D Structure for HMDB0303670 (Gibberellin A85)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra