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Showing metabocard for Gibberellin A14 (HMDB0303454)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 02:01:03 UTC
Update Date2021-09-24 02:01:03 UTC
HMDB IDHMDB0303454
Secondary Accession NumbersNone
Metabolite Identification
Common NameGibberellin A14
DescriptionGibberellin a14 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 a14 is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Gibberellin a14 can be found in a number of food items such as komatsuna, sour cherry, hard wheat, and cumin, which makes gibberellin a14 a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303454 (Gibberellin A14)


  Mrv0541 02241216562D          

 25 28  0  0  0  0            999 V2000
    2.8462    0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031   -0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010   -0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781   -0.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0212   -1.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260   -1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010   -1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184   -0.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357   -1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2789   -1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0212   -0.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0212   -0.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462    0.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0212    0.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3608    0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184   -0.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184    0.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4531    1.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    1.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6087    1.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1962    1.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4539    1.2781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  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
 14 17  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  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
 20 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
Download

3D MOL for HMDB0303454 (Gibberellin A14)

HMDB0303454
     RDKit          3D
Gibberellin A14
 53 56  0  0  0  0  0  0  0  0999 V2000
    4.6794    1.0710    0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5918    0.6924    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1690    1.0660    0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736    0.3861   -0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3922    0.3683   -1.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5661   -0.2334   -0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2831   -1.6053   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0197   -1.6497    0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872   -1.0119   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444   -1.0698    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9707   -2.4212   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826   -0.9400    1.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1202   -0.3872    1.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7324    0.5789    0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1448    0.3591    1.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3777    0.4046   -0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3221   -0.6911   -1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7367    1.5951   -1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040    1.9365   -2.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8669    2.3501   -1.0515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9929    0.0080   -0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0704    1.0751   -0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135    2.2346    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267    3.4116   -0.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653    2.1393    1.4849 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6674    0.7384    0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5700    1.7542    1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1227    2.1693    0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180    0.8082    1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7140    1.3589   -1.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0904   -0.3108   -2.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4811   -0.2709   -1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070   -1.8864    0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1935   -2.3596   -1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796   -2.7429    0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187   -1.2095    1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0341   -1.5647   -1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2660   -3.1816    0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9569   -2.6640    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500   -2.5144   -1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227   -0.4447    2.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7743   -2.0027    1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0595    0.1281    2.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8450   -1.2323    2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6539    1.6181    1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6377    1.1693    0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8470   -1.3620   -1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1921   -0.2334   -1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7918   -1.2617   -0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7322    2.1359   -1.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9672   -0.4715   -1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2091    1.4920   -1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6413    2.6740    2.0977 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
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  6  2  1  0
 21 10  1  0
  9  4  1  0
 22  4  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 25 53  1  0
M  END
Download

3D SDF for HMDB0303454 (Gibberellin A14)


  Mrv0541 02241216562D          

 25 28  0  0  0  0            999 V2000
    2.8462    0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031   -0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010   -0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781   -0.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0212   -1.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260   -1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010   -1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184   -0.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357   -1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2789   -1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0212   -0.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0212   -0.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462    0.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0212    0.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3608    0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184   -0.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184    0.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4531    1.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    1.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6087    1.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1962    1.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4539    1.2781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  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
 14 17  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  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
 20 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303454

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC(O)C(C)(C1C(C(O)=O)C13CC(CCC21)C(=C)C3)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O5/c1-10-8-20-9-11(10)4-5-12(20)18(2)7-6-13(21)19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)

> <INCHI_KEY>
NJEWNTGSXKRWKA-UHFFFAOYSA-N

> <FORMULA>
C20H28O5

> <MOLECULAR_WEIGHT>
348.4333

> <EXACT_MASS>
348.193674006

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.059180857477045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.3551955456666667

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.767966785445013

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.091812910115908

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0381375890427185

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
90.51799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-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 HMDB0303454 (Gibberellin A14)

HMDB0303454
     RDKit          3D
Gibberellin A14
 53 56  0  0  0  0  0  0  0  0999 V2000
    4.6794    1.0710    0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5918    0.6924    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1690    1.0660    0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736    0.3861   -0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3922    0.3683   -1.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5661   -0.2334   -0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2831   -1.6053   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0197   -1.6497    0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872   -1.0119   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444   -1.0698    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9707   -2.4212   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826   -0.9400    1.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1202   -0.3872    1.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7324    0.5789    0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1448    0.3591    1.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3777    0.4046   -0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3221   -0.6911   -1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7367    1.5951   -1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040    1.9365   -2.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8669    2.3501   -1.0515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9929    0.0080   -0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0704    1.0751   -0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135    2.2346    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267    3.4116   -0.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653    2.1393    1.4849 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6674    0.7384    0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5700    1.7542    1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1227    2.1693    0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180    0.8082    1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7140    1.3589   -1.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0904   -0.3108   -2.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4811   -0.2709   -1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070   -1.8864    0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1935   -2.3596   -1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796   -2.7429    0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187   -1.2095    1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0341   -1.5647   -1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2660   -3.1816    0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9569   -2.6640    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500   -2.5144   -1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227   -0.4447    2.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7743   -2.0027    1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0595    0.1281    2.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8450   -1.2323    2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6539    1.6181    1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6377    1.1693    0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8470   -1.3620   -1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1921   -0.2334   -1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7918   -1.2617   -0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7322    2.1359   -1.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9672   -0.4715   -1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2091    1.4920   -1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6413    2.6740    2.0977 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
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  6  2  1  0
 21 10  1  0
  9  4  1  0
 22  4  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 25 53  1  0
M  END
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PDB for HMDB0303454 (Gibberellin A14)

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       5.313   0.076   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.926  -0.693   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.694   0.076   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.309  -0.693   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.386  -1.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.773  -2.079   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.849  -3.464   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.309  -3.311   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.384  -1.924   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.154  -1.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.000  -3.311   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.387  -2.387   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.773  -1.771   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.773  -0.231   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.313   0.076   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.773   1.461   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.540   0.539   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.154  -0.079   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.384   0.384   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.154   1.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.846   3.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.694   2.079   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -3.003   3.464   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.233   2.079   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.847   2.386   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9   19                                             
CONECT    5    4    6                                                       
CONECT    6    2    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    4    8   10                                                  
CONECT   10    9   11   12   18                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14                                                            
CONECT   16   17                                                            
CONECT   17   14   16   18   24                                             
CONECT   18   10   17   19                                                  
CONECT   19    4   18   20                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   24                                                            
CONECT   24   17   23   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END
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3D PDB for HMDB0303454 (Gibberellin A14)

COMPND    HMDB0303454
HETATM    1  C1  UNL     1       4.679   1.071   0.967  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.592   0.692   0.323  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.169   1.066   0.558  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.374   0.386  -0.515  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.392   0.368  -1.627  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.566  -0.233  -0.831  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.283  -1.605  -0.301  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.020  -1.650   0.584  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.987  -1.012  -0.245  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.444  -1.070   0.159  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.971  -2.421  -0.337  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.783  -0.940   1.574  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.120  -0.387   1.879  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.732   0.579   0.948  1.00  0.00           C  
HETATM   15  O1  UNL     1      -4.145   0.359   1.010  1.00  0.00           O  
HETATM   16  C15 UNL     1      -2.378   0.405  -0.505  1.00  0.00           C  
HETATM   17  C16 UNL     1      -3.322  -0.691  -1.036  1.00  0.00           C  
HETATM   18  C17 UNL     1      -2.737   1.595  -1.308  1.00  0.00           C  
HETATM   19  O2  UNL     1      -2.004   1.936  -2.255  1.00  0.00           O  
HETATM   20  O3  UNL     1      -3.867   2.350  -1.052  1.00  0.00           O  
HETATM   21  C18 UNL     1      -0.993   0.008  -0.755  1.00  0.00           C  
HETATM   22  C19 UNL     1       0.070   1.075  -0.817  1.00  0.00           C  
HETATM   23  C20 UNL     1      -0.114   2.235   0.085  1.00  0.00           C  
HETATM   24  O4  UNL     1      -0.327   3.412  -0.306  1.00  0.00           O  
HETATM   25  O5  UNL     1      -0.065   2.139   1.485  1.00  0.00           O  
HETATM   26  H1  UNL     1       5.667   0.738   0.713  1.00  0.00           H  
HETATM   27  H2  UNL     1       4.570   1.754   1.798  1.00  0.00           H  
HETATM   28  H3  UNL     1       2.123   2.169   0.335  1.00  0.00           H  
HETATM   29  H4  UNL     1       1.918   0.808   1.573  1.00  0.00           H  
HETATM   30  H5  UNL     1       2.714   1.359  -1.945  1.00  0.00           H  
HETATM   31  H6  UNL     1       2.090  -0.311  -2.448  1.00  0.00           H  
HETATM   32  H7  UNL     1       4.481  -0.271  -1.407  1.00  0.00           H  
HETATM   33  H8  UNL     1       4.107  -1.886   0.351  1.00  0.00           H  
HETATM   34  H9  UNL     1       3.193  -2.360  -1.099  1.00  0.00           H  
HETATM   35  H10 UNL     1       1.780  -2.743   0.677  1.00  0.00           H  
HETATM   36  H11 UNL     1       2.219  -1.209   1.562  1.00  0.00           H  
HETATM   37  H12 UNL     1       1.034  -1.565  -1.242  1.00  0.00           H  
HETATM   38  H13 UNL     1      -0.266  -3.182   0.113  1.00  0.00           H  
HETATM   39  H14 UNL     1      -1.957  -2.664   0.038  1.00  0.00           H  
HETATM   40  H15 UNL     1      -0.850  -2.514  -1.425  1.00  0.00           H  
HETATM   41  H16 UNL     1      -0.023  -0.445   2.213  1.00  0.00           H  
HETATM   42  H17 UNL     1      -0.774  -2.003   2.000  1.00  0.00           H  
HETATM   43  H18 UNL     1      -2.060   0.128   2.889  1.00  0.00           H  
HETATM   44  H19 UNL     1      -2.845  -1.232   2.100  1.00  0.00           H  
HETATM   45  H20 UNL     1      -2.654   1.618   1.320  1.00  0.00           H  
HETATM   46  H21 UNL     1      -4.638   1.169   0.812  1.00  0.00           H  
HETATM   47  H22 UNL     1      -2.847  -1.362  -1.742  1.00  0.00           H  
HETATM   48  H23 UNL     1      -4.192  -0.233  -1.575  1.00  0.00           H  
HETATM   49  H24 UNL     1      -3.792  -1.262  -0.210  1.00  0.00           H  
HETATM   50  H25 UNL     1      -4.732   2.136  -1.539  1.00  0.00           H  
HETATM   51  H26 UNL     1      -0.967  -0.471  -1.785  1.00  0.00           H  
HETATM   52  H27 UNL     1       0.209   1.492  -1.860  1.00  0.00           H  
HETATM   53  H28 UNL     1      -0.641   2.674   2.098  1.00  0.00           H  
CONECT    1    2    2   26   27
CONECT    2    3    6
CONECT    3    4   28   29
CONECT    4    5    9   22
CONECT    5    6   30   31
CONECT    6    7   32
CONECT    7    8   33   34
CONECT    8    9   35   36
CONECT    9   10   37
CONECT   10   11   12   21
CONECT   11   38   39   40
CONECT   12   13   41   42
CONECT   13   14   43   44
CONECT   14   15   16   45
CONECT   15   46
CONECT   16   17   18   21
CONECT   17   47   48   49
CONECT   18   19   19   20
CONECT   20   50
CONECT   21   22   51
CONECT   22   23   52
CONECT   23   24   24   25
CONECT   25   53
END
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SMILES for HMDB0303454 (Gibberellin A14)

CC12CCC(O)C(C)(C1C(C(O)=O)C13CC(CCC21)C(=C)C3)C(O)=O
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INCHI for HMDB0303454 (Gibberellin A14)

InChI=1S/C20H28O5/c1-10-8-20-9-11(10)4-5-12(20)18(2)7-6-13(21)19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC20H28O5
Average Molecular Weight348.4333
Monoisotopic Molecular Weight348.193674006
IUPAC Name5-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid
Traditional Name5-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid
CAS Registry NumberNot Available
SMILES
CC12CCC(O)C(C)(C1C(C(O)=O)C13CC(CCC21)C(=C)C3)C(O)=O
InChI Identifier
InChI=1S/C20H28O5/c1-10-8-20-9-11(10)4-5-12(20)18(2)7-6-13(21)19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)
InChI KeyNJEWNTGSXKRWKA-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
  • Beta-hydroxy acid
  • Hydroxy acid
  • Dicarboxylic acid or derivatives
  • Cyclic alcohol
  • Secondary alcohol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
Process
Naturally occurring process
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
PropertyValueSource
logP2.07ALOGPS
logP2.36ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)4.09ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area94.83 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity90.52 m³·mol⁻¹ChemAxon
Polarizability37.06 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+182.15132859911
AllCCS[M+H-H2O]+179.48132859911
AllCCS[M+Na]+185.3232859911
AllCCS[M+NH4]+184.61432859911
AllCCS[M-H]-186.09332859911
AllCCS[M+Na-2H]-186.19232859911
AllCCS[M+HCOO]-186.44132859911
DeepCCS[M-2H]-218.88430932474
DeepCCS[M+Na]+194.51730932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202212.5869 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.87 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1743.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid182.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid127.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid159.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid69.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid267.0 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid353.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)139.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid653.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid321.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1127.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid236.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid240.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate335.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA156.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water331.4 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A14 10V, Positive-QTOFsplash10-001i-0029000000-ccffbc5d947b6cec5c3a2015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A14 20V, Positive-QTOFsplash10-01qi-0069000000-dfe614d3f629d6d669852015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A14 40V, Positive-QTOFsplash10-0670-2961000000-e5157ffce23d96d726332015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A14 10V, Negative-QTOFsplash10-0f6t-0029000000-5005f13ec23ffa312b5b2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A14 20V, Negative-QTOFsplash10-0zg0-0089000000-76fa3ad4da506a3f94bf2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A14 40V, Negative-QTOFsplash10-0a4r-2093000000-cdf8417086c2e0ae28a52015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A14 10V, Positive-QTOFsplash10-0012-0039000000-7aeb636de37cbcd5190d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A14 20V, Positive-QTOFsplash10-052r-0093000000-a051b300abd7637dcf852021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A14 40V, Positive-QTOFsplash10-0002-3592000000-8120caf248649a188d742021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A14 10V, Negative-QTOFsplash10-000i-0091000000-b29cf87ba8723e3b641d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A14 20V, Negative-QTOFsplash10-000i-0094000000-68939e8e4f62334014c62021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A14 40V, Negative-QTOFsplash10-0a4v-6094000000-e37d65c8123145236fb92021-10-21Wishart LabView Spectrum
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 IDFDB013660
KNApSAcK IDNot Available
Chemspider ID24808135
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12310177
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