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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:58:55 UTC

Update Date

2022-03-07 02:54:20 UTC

HMDB ID

HMDB0035042

Secondary Accession Numbers

HMDB35042

Metabolite Identification

Common Name

Gibberellin A45

Description

Gibberellin A45, also known as GA45, 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. Based on a literature review a small amount of articles have been published on Gibberellin A45.

Structure

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

  Mrv1652307222022482D          

 26 30  0  0  1  0            999 V2000
   -0.2125   -0.5590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7333    0.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7872    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074    0.7794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5081    1.4822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0913    0.0553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6431    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2676    0.1046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4352    0.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4670   -0.0036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0431   -1.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8505   -1.5143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5079   -1.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9960    0.5211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9960   -0.3038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9960    1.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7146    0.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7146   -0.7260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1558   -0.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4259    0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4259   -0.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7186   -1.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5511    0.0230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9960   -1.1253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4041   -0.7079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9  2  1  6  0  0  0
  6  2  1  6  0  0  0
  8 10  2  0  0  0  0
  1  9  1  0  0  0  0
  5 11  1  1  0  0  0
  1 12  1  1  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  6  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 19 20  1  6  0  0  0
 21 22  1  0  0  0  0
 16 25  1  1  0  0  0
 15  5  1  0  0  0  0
 16  1  1  0  0  0  0
  7 26  1  1  0  0  0
M  END

HMDB0035042
     RDKit          3D
Gibberellin A45
 48 52  0  0  0  0  0  0  0  0999 V2000
    4.4159    0.0267   -0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2810    0.1525   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9389   -0.5660    1.2436 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5212   -1.9830    0.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171   -2.1400    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6352   -0.9103   -0.3023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8462   -0.9346   -0.2114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5397   -1.6619   -1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0331   -1.5425   -1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4762   -0.1123   -0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6069    0.5045    0.1675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1201    1.8034    0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -0.5384    1.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3135   -0.7438    2.1909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401   -1.2717    1.0567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2166    0.5471   -0.3807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2185    1.2088    0.5212 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0289    2.6117    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1973    3.5041    1.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5092    3.0501   -1.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066    0.3701    0.3761 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6921    0.1589    1.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248    1.0211   -0.4097 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9000    0.9434   -1.7819 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5516    0.5952   -1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2271   -0.6169   -0.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456   -0.5475    1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589   -2.5354    0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525   -2.4838    1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451   -2.6239    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3583   -2.8842   -0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9168   -0.8362   -1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2296   -1.2501   -2.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972   -2.7474   -1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2642   -2.0783   -0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5234   -2.0037   -1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3036    0.4208   -1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5408   -0.1385   -0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6995    2.6961    0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9049    1.8510    1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2382    1.8019    0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1729    0.8656   -1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807    1.1448    1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590    3.5908   -1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976    1.1312    2.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0829   -0.4463    2.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700    2.0353   -0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    1.5615   -2.2987 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
 11 12  1  1
 11 13  1  0
 13 14  2  0
 13 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 23  2  1  0
 22  3  1  0
 21  6  1  0
  7 15  1  1
 16  7  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  1
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  6
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 16 42  1  6
 17 43  1  1
 20 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  1
 24 48  1  0
M  END

  Mrv1652307222022482D          

 26 30  0  0  1  0            999 V2000
   -0.2125   -0.5590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7333    0.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7872    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074    0.7794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5081    1.4822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0913    0.0553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6431    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2676    0.1046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4352    0.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4670   -0.0036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0431   -1.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8505   -1.5143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5079   -1.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9960    0.5211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9960   -0.3038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9960    1.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7146    0.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7146   -0.7260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1558   -0.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4259    0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4259   -0.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7186   -1.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5511    0.0230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9960   -1.1253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4041   -0.7079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9  2  1  6  0  0  0
  6  2  1  6  0  0  0
  8 10  2  0  0  0  0
  1  9  1  0  0  0  0
  5 11  1  1  0  0  0
  1 12  1  1  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  6  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 19 20  1  6  0  0  0
 21 22  1  0  0  0  0
 16 25  1  1  0  0  0
 15  5  1  0  0  0  0
 16  1  1  0  0  0  0
  7 26  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0035042

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@@H]3C[C@]1([C@H](O)C3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)CCC[C@@]21OC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O5/c1-9-10-4-5-11-18(8-10,14(9)20)12(15(21)22)13-17(2)6-3-7-19(11,13)24-16(17)23/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,14-,17-,18-,19-/m1/s1

> <INCHI_KEY>
MBNDVMTZEKAWKP-CFHXUCNZSA-N

> <FORMULA>
C19H24O5

> <MOLECULAR_WEIGHT>
332.396

> <EXACT_MASS>
332.162373873

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
34.480761371788475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,5R,7R,8R,9S,10R,11R)-7-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylic acid

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.7162272453333332

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.137005574339302

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.287036046146076

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1882429151269944

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
83.92479999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5R,7R,8R,9S,10R,11R)-7-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035042
     RDKit          3D
Gibberellin A45
 48 52  0  0  0  0  0  0  0  0999 V2000
    4.4159    0.0267   -0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2810    0.1525   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9389   -0.5660    1.2436 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5212   -1.9830    0.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171   -2.1400    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6352   -0.9103   -0.3023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8462   -0.9346   -0.2114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5397   -1.6619   -1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0331   -1.5425   -1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4762   -0.1123   -0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6069    0.5045    0.1675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1201    1.8034    0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -0.5384    1.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3135   -0.7438    2.1909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401   -1.2717    1.0567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2166    0.5471   -0.3807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2185    1.2088    0.5212 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0289    2.6117    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1973    3.5041    1.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5092    3.0501   -1.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066    0.3701    0.3761 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6921    0.1589    1.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248    1.0211   -0.4097 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9000    0.9434   -1.7819 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5516    0.5952   -1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2271   -0.6169   -0.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456   -0.5475    1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589   -2.5354    0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525   -2.4838    1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451   -2.6239    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3583   -2.8842   -0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9168   -0.8362   -1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2296   -1.2501   -2.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972   -2.7474   -1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2642   -2.0783   -0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5234   -2.0037   -1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3036    0.4208   -1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5408   -0.1385   -0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6995    2.6961    0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9049    1.8510    1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2382    1.8019    0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1729    0.8656   -1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807    1.1448    1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590    3.5908   -1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976    1.1312    2.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0829   -0.4463    2.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700    2.0353   -0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    1.5615   -2.2987 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
 11 12  1  1
 11 13  1  0
 13 14  2  0
 13 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 23  2  1  0
 22  3  1  0
 21  6  1  0
  7 15  1  1
 16  7  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  1
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  6
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 16 42  1  6
 17 43  1  1
 20 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  1
 24 48  1  0
M  END

HEADER    PROTEIN                                 22-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUL-20         0                                  
HETATM    1  C   UNK     0      -0.397  -1.044   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.369   1.750   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.045   2.933   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.469   3.517   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.387   1.455   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.815   2.767   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.037   0.103   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.067   1.247   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.499   0.195   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.546   0.816   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0      -0.872  -0.007   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0       0.080  -2.508   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.588  -2.827   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.948  -3.653   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.859   0.973   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.859  -0.567   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.859   2.506   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.201   1.740   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.201  -1.355   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.024  -0.134   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.528   0.973   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.528  -0.567   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.208  -2.881   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.895   0.043   0.000  0.00  0.00           O+0
HETATM   25  H   UNK     0      -1.859  -2.101   0.000  0.00  0.00           H+0
HETATM   26  O   UNK     0       2.621  -1.321   0.000  0.00  0.00           O+0
CONECT    1    9   12   16                                                  
CONECT    2    9    6                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    9   11   15                                             
CONECT    6    4    8    2                                                  
CONECT    7    8    9   26                                                  
CONECT    8    6    7   10                                                  
CONECT    9    5    7    2    1                                             
CONECT   10    8                                                            
CONECT   11    5                                                            
CONECT   12    1   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   16   17   18    5                                             
CONECT   16   15   19   25    1                                             
CONECT   17   15   20                                                       
CONECT   18   15   21                                                       
CONECT   19   16   22   23   20                                             
CONECT   20   17   24   19                                                  
CONECT   21   18   22                                                       
CONECT   22   19   21                                                       
CONECT   23   19                                                            
CONECT   24   20                                                            
CONECT   25   16                                                            
CONECT   26    7                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END

COMPND    HMDB0035042
HETATM    1  C1  UNL     1       4.416   0.027  -0.700  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.281   0.153  -0.034  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.939  -0.566   1.244  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.521  -1.983   0.980  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.217  -2.140   0.300  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.635  -0.910  -0.302  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.846  -0.935  -0.211  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.540  -1.662  -1.318  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.033  -1.542  -1.101  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.476  -0.112  -0.914  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.607   0.505   0.167  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.120   1.803   0.672  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.500  -0.538   1.248  1.00  0.00           C  
HETATM   14  O1  UNL     1      -3.314  -0.744   2.191  1.00  0.00           O  
HETATM   15  O2  UNL     1      -1.340  -1.272   1.057  1.00  0.00           O  
HETATM   16  C14 UNL     1      -1.217   0.547  -0.381  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.218   1.209   0.521  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.029   2.612   0.186  1.00  0.00           C  
HETATM   19  O3  UNL     1      -0.197   3.504   1.040  1.00  0.00           O  
HETATM   20  O4  UNL     1       0.509   3.050  -1.039  1.00  0.00           O  
HETATM   21  C17 UNL     1       1.007   0.370   0.376  1.00  0.00           C  
HETATM   22  C18 UNL     1       1.692   0.159   1.710  1.00  0.00           C  
HETATM   23  C19 UNL     1       2.125   1.021  -0.410  1.00  0.00           C  
HETATM   24  O5  UNL     1       1.900   0.943  -1.782  1.00  0.00           O  
HETATM   25  H1  UNL     1       4.552   0.595  -1.611  1.00  0.00           H  
HETATM   26  H2  UNL     1       5.227  -0.617  -0.388  1.00  0.00           H  
HETATM   27  H3  UNL     1       3.746  -0.547   1.970  1.00  0.00           H  
HETATM   28  H4  UNL     1       3.359  -2.535   0.461  1.00  0.00           H  
HETATM   29  H5  UNL     1       2.452  -2.484   1.981  1.00  0.00           H  
HETATM   30  H6  UNL     1       0.445  -2.624   0.957  1.00  0.00           H  
HETATM   31  H7  UNL     1       1.358  -2.884  -0.540  1.00  0.00           H  
HETATM   32  H8  UNL     1       0.917  -0.836  -1.373  1.00  0.00           H  
HETATM   33  H9  UNL     1      -1.230  -1.250  -2.291  1.00  0.00           H  
HETATM   34  H10 UNL     1      -1.297  -2.747  -1.223  1.00  0.00           H  
HETATM   35  H11 UNL     1      -3.264  -2.078  -0.143  1.00  0.00           H  
HETATM   36  H12 UNL     1      -3.523  -2.004  -1.974  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.304   0.421  -1.869  1.00  0.00           H  
HETATM   38  H14 UNL     1      -4.541  -0.138  -0.622  1.00  0.00           H  
HETATM   39  H15 UNL     1      -2.700   2.696   0.183  1.00  0.00           H  
HETATM   40  H16 UNL     1      -2.905   1.851   1.770  1.00  0.00           H  
HETATM   41  H17 UNL     1      -4.238   1.802   0.603  1.00  0.00           H  
HETATM   42  H18 UNL     1      -1.173   0.866  -1.424  1.00  0.00           H  
HETATM   43  H19 UNL     1      -0.581   1.145   1.574  1.00  0.00           H  
HETATM   44  H20 UNL     1      -0.059   3.591  -1.690  1.00  0.00           H  
HETATM   45  H21 UNL     1       1.998   1.131   2.102  1.00  0.00           H  
HETATM   46  H22 UNL     1       1.083  -0.446   2.408  1.00  0.00           H  
HETATM   47  H23 UNL     1       2.370   2.035  -0.060  1.00  0.00           H  
HETATM   48  H24 UNL     1       2.445   1.561  -2.299  1.00  0.00           H  
CONECT    1    2    2   25   26
CONECT    2    3   23
CONECT    3    4   22   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7   21   32
CONECT    7    8   15   16
CONECT    8    9   33   34
CONECT    9   10   35   36
CONECT   10   11   37   38
CONECT   11   12   13   16
CONECT   12   39   40   41
CONECT   13   14   14   15
CONECT   16   17   42
CONECT   17   18   21   43
CONECT   18   19   19   20
CONECT   20   44
CONECT   21   22   23
CONECT   22   45   46
CONECT   23   24   47
CONECT   24   48
END

HMDB0035042
     RDKit          3D
Gibberellin A45
 48 52  0  0  0  0  0  0  0  0999 V2000
    4.4159    0.0267   -0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2810    0.1525   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9389   -0.5660    1.2436 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5212   -1.9830    0.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171   -2.1400    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6352   -0.9103   -0.3023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8462   -0.9346   -0.2114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5397   -1.6619   -1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0331   -1.5425   -1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4762   -0.1123   -0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6069    0.5045    0.1675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1201    1.8034    0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -0.5384    1.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3135   -0.7438    2.1909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401   -1.2717    1.0567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2166    0.5471   -0.3807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2185    1.2088    0.5212 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0289    2.6117    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1973    3.5041    1.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5092    3.0501   -1.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066    0.3701    0.3761 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6921    0.1589    1.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248    1.0211   -0.4097 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9000    0.9434   -1.7819 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5516    0.5952   -1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2271   -0.6169   -0.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456   -0.5475    1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589   -2.5354    0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525   -2.4838    1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451   -2.6239    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3583   -2.8842   -0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9168   -0.8362   -1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2296   -1.2501   -2.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972   -2.7474   -1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2642   -2.0783   -0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5234   -2.0037   -1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3036    0.4208   -1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5408   -0.1385   -0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6995    2.6961    0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9049    1.8510    1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2382    1.8019    0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1729    0.8656   -1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807    1.1448    1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590    3.5908   -1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976    1.1312    2.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0829   -0.4463    2.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700    2.0353   -0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    1.5615   -2.2987 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
 11 12  1  1
 11 13  1  0
 13 14  2  0
 13 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 23  2  1  0
 22  3  1  0
 21  6  1  0
  7 15  1  1
 16  7  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  1
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  6
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 16 42  1  6
 17 43  1  1
 20 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  1
 24 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(1R,4AR,4BR,7R,9R,9ar,10S,10ar)-9-hydroxy-1-methyl-8-methylene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid	ChEBI
ent-10,15alpha-Dihydroxy-20-norgibberell-16-ene-7,19-dioic acid 19,10-lactone	ChEBI
GA45	ChEBI
(1R,4AR,4BR,7R,9R,9ar,10S,10ar)-9-hydroxy-1-methyl-8-methylene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylate	Generator
ent-10,15a-Dihydroxy-20-norgibberell-16-ene-7,19-dioate 19,10-lactone	Generator
ent-10,15a-Dihydroxy-20-norgibberell-16-ene-7,19-dioic acid 19,10-lactone	Generator
ent-10,15alpha-Dihydroxy-20-norgibberell-16-ene-7,19-dioate 19,10-lactone	Generator
ent-10,15Α-dihydroxy-20-norgibberell-16-ene-7,19-dioate 19,10-lactone	Generator
ent-10,15Α-dihydroxy-20-norgibberell-16-ene-7,19-dioic acid 19,10-lactone	Generator
Gibberellin A45	HMDB

Chemical Formula

C₁₉H₂₄O₅

Average Molecular Weight

332.396

Monoisotopic Molecular Weight

332.162373873

IUPAC Name

(1R,2R,5R,7R,8R,9S,10R,11R)-7-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylic acid

Traditional Name

(1R,2R,5R,7R,8R,9S,10R,11R)-7-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylic acid

CAS Registry Number

55812-47-0

SMILES

[H][C@@]12CC[C@@H]3C[C@]1([C@H](O)C3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)CCC[C@@]21OC3=O

InChI Identifier

InChI=1S/C19H24O5/c1-9-10-4-5-11-18(8-10,14(9)20)12(15(21)22)13-17(2)6-3-7-19(11,13)24-16(17)23/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,14-,17-,18-,19-/m1/s1

InChI Key

MBNDVMTZEKAWKP-CFHXUCNZSA-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
Carboxylic acid ester
Lactone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organooxygen compound
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035042)

Source

Endogenous

Endogenous (HMDB: HMDB0035042)

Plant

Plant (HMDB: HMDB0035042)

Animal

Animal (HMDB: HMDB0035042)

Exogenous

Food

Food (HMDB: HMDB0035042)

Fruit

Pome

Apple (FooDB: FOOD00105)
Pear (FooDB: FOOD00152)
Pomes (FooDB: FOOD00856)

Herb and spice

Oilseed crop

Sunflower (FooDB: FOOD00086)

Exogenous (HMDB: HMDB0035042)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035042)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035042)

Lipid metabolism pathway (HMDB: HMDB0035042)

Cellular process

Cell signaling (HMDB: HMDB0035042)

Biochemical process

Lipid transport (HMDB: HMDB0035042)

Role

Biological role

Energy source (HMDB: HMDB0035042)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035042)

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.18 g/L	ALOGPS
logP	1.53	ALOGPS
logP	1.72	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	4.29	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	83.92 m³·mol⁻¹	ChemAxon
Polarizability	34.48 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	231.992	30932474
DeepCCS	[M+Na]+	207.364	30932474
AllCCS	[M+H]+	177.7	32859911
AllCCS	[M+H-H2O]+	174.9	32859911
AllCCS	[M+NH4]+	180.4	32859911
AllCCS	[M+Na]+	181.1	32859911
AllCCS	[M-H]-	182.6	32859911
AllCCS	[M+Na-2H]-	182.3	32859911
AllCCS	[M+HCOO]-	182.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gibberellin A45	[H][C@@]12CC[C@@H]3C[C@]1([C@H](O)C3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)CCC[C@@]21OC3=O	4060.3	Standard polar	33892256
Gibberellin A45	[H][C@@]12CC[C@@H]3C[C@]1([C@H](O)C3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)CCC[C@@]21OC3=O	2513.6	Standard non polar	33892256
Gibberellin A45	[H][C@@]12CC[C@@H]3C[C@]1([C@H](O)C3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)CCC[C@@]21OC3=O	2870.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gibberellin A45,1TMS,isomer #1	C=C1[C@@H]2CC[C@H]3[C@@]45CCC[C@@](C)(C(=O)O4)[C@H]5[C@H](C(=O)O)[C@]3(C2)[C@@H]1O[Si](C)(C)C	2619.8	Semi standard non polar	33892256
Gibberellin A45,1TMS,isomer #2	C=C1[C@@H]2CC[C@H]3[C@@]45CCC[C@@](C)(C(=O)O4)[C@H]5[C@H](C(=O)O[Si](C)(C)C)[C@]3(C2)[C@@H]1O	2556.2	Semi standard non polar	33892256
Gibberellin A45,2TMS,isomer #1	C=C1[C@@H]2CC[C@H]3[C@@]45CCC[C@@](C)(C(=O)O4)[C@H]5[C@H](C(=O)O[Si](C)(C)C)[C@]3(C2)[C@@H]1O[Si](C)(C)C	2612.8	Semi standard non polar	33892256
Gibberellin A45,1TBDMS,isomer #1	C=C1[C@@H]2CC[C@H]3[C@@]45CCC[C@@](C)(C(=O)O4)[C@H]5[C@H](C(=O)O)[C@]3(C2)[C@@H]1O[Si](C)(C)C(C)(C)C	2829.1	Semi standard non polar	33892256
Gibberellin A45,1TBDMS,isomer #2	C=C1[C@@H]2CC[C@H]3[C@@]45CCC[C@@](C)(C(=O)O4)[C@H]5[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@]3(C2)[C@@H]1O	2785.6	Semi standard non polar	33892256
Gibberellin A45,2TBDMS,isomer #1	C=C1[C@@H]2CC[C@H]3[C@@]45CCC[C@@](C)(C(=O)O4)[C@H]5[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@]3(C2)[C@@H]1O[Si](C)(C)C(C)(C)C	3053.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Gibberellin A45 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A45 10V, Negative-QTOF	splash10-001i-0009000000-b4a4a71de6294c6ea1f1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A45 20V, Negative-QTOF	splash10-001i-0009000000-4aa9dcca316560b7d200	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A45 40V, Negative-QTOF	splash10-0abc-6932000000-c0ec0cffe6a9fbeb04da	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A45 10V, Positive-QTOF	splash10-001i-0009000000-100325fdf985f7a4aca0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A45 20V, Positive-QTOF	splash10-00lr-0098000000-205cf6c4b65e979cb368	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A45 40V, Positive-QTOF	splash10-0fc0-0398000000-a935f4c3c721dfd89f4c	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013656

KNApSAcK ID

C00000045

Chemspider ID

76963345

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101603116

PDB ID

Not Available

ChEBI ID

142003

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Gibberellin A45 (HMDB0035042)

MOL for HMDB0035042 (Gibberellin A45)

3D MOL for HMDB0035042 (Gibberellin A45)

3D SDF for HMDB0035042 (Gibberellin A45)

3D-SDF for HMDB0035042 (Gibberellin A45)

PDB for HMDB0035042 (Gibberellin A45)

3D PDB for HMDB0035042 (Gibberellin A45)

SMILES for HMDB0035042 (Gibberellin A45)

INCHI for HMDB0035042 (Gibberellin A45)

Structure for HMDB0035042 (Gibberellin A45)

3D Structure for HMDB0035042 (Gibberellin A45)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra