Hmdb loader

Showing metabocard for Gibberellin A12 (HMDB0303453)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 02:00:37 UTC
Update Date2021-09-24 02:00:37 UTC
HMDB IDHMDB0303453
Secondary Accession NumbersNone
Metabolite Identification
Common NameGibberellin A12
DescriptionGibberellin a12 is a member of the class of compounds known as c20-gibberellin 6-carboxylic acids. C20-gibberellin 6-carboxylic acids are c20-gibberellins with a carboxyl group at the 6-position. Gibberellin a12 is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Gibberellin a12 can be found in a number of food items such as common salsify, tartary buckwheat, rubus (blackberry, raspberry), and winter squash, which makes gibberellin a12 a potential biomarker for the consumption of these food products.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303453 (Gibberellin A12)

  Mrv0541 02241218532D          

 24 27  0  0  0  0            999 V2000
   -1.6915   -1.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4343   -0.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4343   -0.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737    0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4343    0.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    0.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737   -0.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309    0.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3710   -0.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657   -0.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6085   -1.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1138   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2881   -1.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487   -0.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487   -1.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487   -0.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059    0.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229    1.7741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309    1.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0218    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093    1.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7836    1.2786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 23  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
Download

3D MOL for HMDB0303453 (Gibberellin A12)

HMDB0303453
     RDKit          3D
Gibberellin A12
 52 55  0  0  0  0  0  0  0  0999 V2000
    4.0816    0.0037   -2.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224   -0.2776   -1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656   -0.6562   -1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962   -0.7056    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455   -1.1752    0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5573   -0.2657    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3418    1.1694    0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0675    1.6486    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9827    0.7303    0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805    1.0106    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084    1.9365   -1.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1961    1.6463    1.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6149    1.8774    0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9953    0.9212   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3840   -0.4851   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322   -1.2793   -1.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9507   -1.0475    1.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771   -1.3384    2.0693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3160   -1.2782    1.1444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363   -0.3853   -0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0321   -1.3398    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650   -2.7285   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539   -3.2623   -0.5279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1478   -3.5915    0.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1017    0.2631   -1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8096   -0.0132   -3.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858   -1.5676   -1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    0.1059   -1.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957   -0.9940    1.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7771   -2.1994    0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5495   -0.6438    0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984    1.7604    0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2011    1.1900    1.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364    1.5425   -0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8108    2.6748    0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699    0.6915    1.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6814    1.4622   -2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320    2.7963   -1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5568    2.4474   -1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    1.1313    2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327    2.6653    1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2596    1.7936    1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7991    2.9070    0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1023    0.7114   -0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9239    1.2617   -1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3340   -2.3010   -0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9872   -0.8200   -1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658   -1.3085   -2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9389   -0.8429    1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.5044   -1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200   -1.3019    1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741   -4.0358   -0.7811 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 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  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
 20 10  1  0
  9  4  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  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 24 52  1  0
M  END
Download

3D SDF for HMDB0303453 (Gibberellin A12)

  Mrv0541 02241218532D          

 24 27  0  0  0  0            999 V2000
   -1.6915   -1.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4343   -0.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4343   -0.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737    0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4343    0.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    0.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737   -0.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309    0.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3710   -0.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657   -0.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6085   -1.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1138   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2881   -1.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487   -0.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487   -1.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487   -0.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059    0.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229    1.7741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309    1.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0218    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093    1.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7836    1.2786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 23  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303453

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCCC(C)(C1C(C(O)=O)C13CC(CCC21)C(=C)C3)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)

> <INCHI_KEY>
UJFQJDAESQJXTG-UHFFFAOYSA-N

> <FORMULA>
C20H28O4

> <MOLECULAR_WEIGHT>
332.4339

> <EXACT_MASS>
332.198759384

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.20836249444401

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
3.586006612666667

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.895128856042078

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.216844489832517

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
89.00249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0303453 (Gibberellin A12)

HMDB0303453
     RDKit          3D
Gibberellin A12
 52 55  0  0  0  0  0  0  0  0999 V2000
    4.0816    0.0037   -2.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224   -0.2776   -1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656   -0.6562   -1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962   -0.7056    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455   -1.1752    0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5573   -0.2657    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3418    1.1694    0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0675    1.6486    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9827    0.7303    0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805    1.0106    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084    1.9365   -1.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1961    1.6463    1.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6149    1.8774    0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9953    0.9212   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3840   -0.4851   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322   -1.2793   -1.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9507   -1.0475    1.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771   -1.3384    2.0693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3160   -1.2782    1.1444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363   -0.3853   -0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0321   -1.3398    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650   -2.7285   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539   -3.2623   -0.5279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1478   -3.5915    0.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1017    0.2631   -1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8096   -0.0132   -3.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858   -1.5676   -1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    0.1059   -1.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957   -0.9940    1.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7771   -2.1994    0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5495   -0.6438    0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984    1.7604    0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2011    1.1900    1.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364    1.5425   -0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8108    2.6748    0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699    0.6915    1.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6814    1.4622   -2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320    2.7963   -1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5568    2.4474   -1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    1.1313    2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327    2.6653    1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2596    1.7936    1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7991    2.9070    0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1023    0.7114   -0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9239    1.2617   -1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3340   -2.3010   -0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9872   -0.8200   -1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658   -1.3085   -2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9389   -0.8429    1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.5044   -1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200   -1.3019    1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741   -4.0358   -0.7811 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 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  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
 20 10  1  0
  9  4  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  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 24 52  1  0
M  END
Download

PDB for HMDB0303453 (Gibberellin A12)

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  C   UNK     0      -3.157  -2.387   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.544  -1.772   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.544  -0.232   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.311   0.539   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.544   1.462   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.544   0.077   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.311  -0.693   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.924   0.077   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.693  -0.693   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.616  -1.772   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.003  -2.078   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.079  -3.465   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.538  -3.312   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.386  -1.925   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.771  -1.772   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.771  -3.312   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.771  -0.078   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.386   0.384   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.384   1.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.229   3.312   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.924   2.078   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -3.774   3.465   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.004   2.078   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.463   2.387   0.000  0.00  0.00           O+0
CONECT    1    2   15                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   17   23                                             
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14   18                                             
CONECT   10    9   11                                                       
CONECT   11    7   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14    9   13   15                                                  
CONECT   15    1   14   16   17                                             
CONECT   16   15                                                            
CONECT   17    4   15   18                                                  
CONECT   18    9   17   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   23                                                            
CONECT   23    4   22   24                                                  
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END
Download

3D PDB for HMDB0303453 (Gibberellin A12)

COMPND    HMDB0303453
HETATM    1  C1  UNL     1       4.082   0.004  -2.068  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.222  -0.278  -1.088  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.766  -0.656  -1.268  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.296  -0.706   0.117  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.445  -1.175   0.911  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.557  -0.266   0.364  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.342   1.169   0.861  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.068   1.649   0.142  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.983   0.730   0.567  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.380   1.011   0.026  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.408   1.937  -1.137  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.196   1.646   1.143  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.615   1.877   0.736  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.995   0.921  -0.335  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.384  -0.485  -0.136  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.032  -1.279  -1.303  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.951  -1.047   1.076  1.00  0.00           C  
HETATM   18  O1  UNL     1      -2.277  -1.338   2.069  1.00  0.00           O  
HETATM   19  O2  UNL     1      -4.316  -1.278   1.144  1.00  0.00           O  
HETATM   20  C18 UNL     1      -0.936  -0.385  -0.294  1.00  0.00           C  
HETATM   21  C19 UNL     1      -0.032  -1.340   0.398  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.065  -2.729  -0.018  1.00  0.00           C  
HETATM   23  O3  UNL     1       0.954  -3.262  -0.528  1.00  0.00           O  
HETATM   24  O4  UNL     1      -1.148  -3.591   0.084  1.00  0.00           O  
HETATM   25  H1  UNL     1       5.102   0.263  -1.835  1.00  0.00           H  
HETATM   26  H2  UNL     1       3.810  -0.013  -3.110  1.00  0.00           H  
HETATM   27  H3  UNL     1       1.786  -1.568  -1.859  1.00  0.00           H  
HETATM   28  H4  UNL     1       1.265   0.106  -1.922  1.00  0.00           H  
HETATM   29  H5  UNL     1       2.296  -0.994   1.990  1.00  0.00           H  
HETATM   30  H6  UNL     1       2.777  -2.199   0.719  1.00  0.00           H  
HETATM   31  H7  UNL     1       4.550  -0.644   0.593  1.00  0.00           H  
HETATM   32  H8  UNL     1       4.198   1.760   0.544  1.00  0.00           H  
HETATM   33  H9  UNL     1       3.201   1.190   1.960  1.00  0.00           H  
HETATM   34  H10 UNL     1       2.336   1.542  -0.951  1.00  0.00           H  
HETATM   35  H11 UNL     1       1.811   2.675   0.417  1.00  0.00           H  
HETATM   36  H12 UNL     1       0.970   0.691   1.674  1.00  0.00           H  
HETATM   37  H13 UNL     1      -0.681   1.462  -2.100  1.00  0.00           H  
HETATM   38  H14 UNL     1      -1.132   2.796  -1.008  1.00  0.00           H  
HETATM   39  H15 UNL     1       0.557   2.447  -1.332  1.00  0.00           H  
HETATM   40  H16 UNL     1      -1.070   1.131   2.107  1.00  0.00           H  
HETATM   41  H17 UNL     1      -0.733   2.665   1.289  1.00  0.00           H  
HETATM   42  H18 UNL     1      -3.260   1.794   1.652  1.00  0.00           H  
HETATM   43  H19 UNL     1      -2.799   2.907   0.354  1.00  0.00           H  
HETATM   44  H20 UNL     1      -4.102   0.711  -0.177  1.00  0.00           H  
HETATM   45  H21 UNL     1      -2.924   1.262  -1.362  1.00  0.00           H  
HETATM   46  H22 UNL     1      -3.334  -2.301  -0.941  1.00  0.00           H  
HETATM   47  H23 UNL     1      -3.987  -0.820  -1.625  1.00  0.00           H  
HETATM   48  H24 UNL     1      -2.366  -1.309  -2.174  1.00  0.00           H  
HETATM   49  H25 UNL     1      -4.939  -0.843   1.797  1.00  0.00           H  
HETATM   50  H26 UNL     1      -0.714  -0.504  -1.407  1.00  0.00           H  
HETATM   51  H27 UNL     1      -0.120  -1.302   1.528  1.00  0.00           H  
HETATM   52  H28 UNL     1      -1.474  -4.036  -0.781  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   34   35
CONECT    9   10   36
CONECT   10   11   12   20
CONECT   11   37   38   39
CONECT   12   13   40   41
CONECT   13   14   42   43
CONECT   14   15   44   45
CONECT   15   16   17   20
CONECT   16   46   47   48
CONECT   17   18   18   19
CONECT   19   49
CONECT   20   21   50
CONECT   21   22   51
CONECT   22   23   23   24
CONECT   24   52
END
Download

SMILES for HMDB0303453 (Gibberellin A12)

CC12CCCC(C)(C1C(C(O)=O)C13CC(CCC21)C(=C)C3)C(O)=O
Download

INCHI for HMDB0303453 (Gibberellin A12)

InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)
Download
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC20H28O4
Average Molecular Weight332.4339
Monoisotopic Molecular Weight332.198759384
IUPAC Name4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid
Traditional Name4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid
CAS Registry NumberNot Available
SMILES
CC12CCCC(C)(C1C(C(O)=O)C13CC(CCC21)C(=C)C3)C(O)=O
InChI Identifier
InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)
InChI KeyUJFQJDAESQJXTG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as c20-gibberellin 6-carboxylic acids. These are c20-gibberellins with a carboxyl group at the 6-position.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentC20-gibberellin 6-carboxylic acids
Alternative Parents
Substituents
  • Gibberellane-6-carboxylic acid
  • Dicarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013659
KNApSAcK IDNot Available
Chemspider ID11535679
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12310173
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available