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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:57:52 UTC

Update Date

2022-03-07 02:56:13 UTC

HMDB ID

HMDB0039484

Secondary Accession Numbers

HMDB39484

Metabolite Identification

Common Name

Gibberellin A12 aldehyde

Description

Gibberellin A12 aldehyde (GA12-aldehyde), also known as gibberellin A12 7-aldehyde, belongs to the class of organic compounds known as C20-gibberellins. These are gibberellins with carboxy groups in positions 7 and 18 and some also in 20, while others have an aldehyde group in the latter position. Thus, gibberellin A12 aldehyde is considered to be an isoprenoid lipid molecule. Gibberellin A12 aldehyde is found in pulses. It is also a constituent of Phaseolus species, Pisum sativum (peas), and other plant species.

Structure

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


  Mrv1652305082019512D          

 25 28  0  0  0  0            999 V2000
 9994.845610003.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.131110002.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.131110001.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.344610001.6598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.290410003.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.581110003.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.344410004.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.349710002.9983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.065010003.7011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.648210002.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.200110002.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.824610002.3236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.992010002.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.089710002.2153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9995.561810003.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.561810001.0870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9995.560110002.7399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9995.560110001.9149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9994.847210000.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.845610001.5024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9994.131510001.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.416610001.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.132410000.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.600310000.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.407510000.7047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12  5  1  6  0  0  0
  9  5  1  6  0  0  0
 11 13  2  0  0  0  0
  4 12  1  0  0  0  0
  8 14  1  1  0  0  0
 17 18  1  0  0  0  0
 18 16  1  1  0  0  0
 17 15  1  6  0  0  0
 18  4  1  0  0  0  0
  1 17  1  0  0  0  0
 17  8  1  0  0  0  0
  3 20  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 23  2  0  0  0  0
 21 22  1  0  0  0  0
  4 24  1  1  0  0  0
 24 25  2  0  0  0  0
M  END

HMDB0039484
     RDKit          3D
Gibberellin A12 aldehyde
 51 54  0  0  0  0  0  0  0  0999 V2000
    4.1769   -2.4901    0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790   -1.5946    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025   -1.7331    0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482   -0.4999   -0.2419 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3959   -0.0782   -1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480   -0.2200   -0.0860 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3136    0.7168    1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0258    1.5201    0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106    0.5989    0.7416 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3898    1.1394    0.2702 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3533    2.0827   -0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2629    1.6963    1.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6314    2.0096    0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0997    1.2341   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4430   -0.1468   -0.4303 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2519   -1.0283    0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8349   -0.6403   -1.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0327   -0.9091   -2.7057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1822   -0.8440   -2.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0448   -0.2102   -0.0795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0382   -0.7805   -1.0170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1763   -2.2595   -1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276   -2.9151   -0.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2293   -2.2637    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8924   -3.4741    1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597   -2.6744   -0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104   -1.7645    1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917    0.9609   -1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5792   -0.7186   -1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5201   -0.0915   -0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2598    0.1711    2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1894    1.4123    1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073    2.0532    1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135    2.2780    0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127    0.0722    1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770    1.6628   -1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339    2.9703   -0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6303    2.5644   -1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7867    2.6337    1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2861    0.9991    2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7495    3.1064    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3377    1.8608    1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2027    1.0601   -0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0081    1.7508   -1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2458   -0.6267    0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3723   -2.0505    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7051   -1.0690    1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7123   -1.6314   -1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959   -0.7935    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0761   -0.2965   -1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3097   -2.7497   -2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  4  3  1  1
  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  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  6
 17 18  2  0
 17 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
  6  2  1  0
 20 10  1  0
  9  4  1  0
 21  4  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  6
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  1
 11 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 19 48  1  0
 20 49  1  1
 21 50  1  6
 22 51  1  0
M  END


  Mrv1652305082019512D          

 25 28  0  0  0  0            999 V2000
 9994.845610003.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.131110002.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.131110001.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.344610001.6598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.290410003.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.581110003.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.344410004.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.349710002.9983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.065010003.7011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.648210002.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.200110002.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.824610002.3236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.992010002.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.089710002.2153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9995.561810003.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.561810001.0870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9995.560110002.7399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9995.560110001.9149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9994.847210000.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.845610001.5024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9994.131510001.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.416610001.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.132410000.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.600310000.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.407510000.7047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12  5  1  6  0  0  0
  9  5  1  6  0  0  0
 11 13  2  0  0  0  0
  4 12  1  0  0  0  0
  8 14  1  1  0  0  0
 17 18  1  0  0  0  0
 18 16  1  1  0  0  0
 17 15  1  6  0  0  0
 18  4  1  0  0  0  0
  1 17  1  0  0  0  0
 17  8  1  0  0  0  0
  3 20  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 23  2  0  0  0  0
 21 22  1  0  0  0  0
  4 24  1  1  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039484

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C=O)[C@@]1([H])[C@@]2(C)CCC[C@@]1(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O3/c1-12-9-20-10-13(12)5-6-15(20)18(2)7-4-8-19(3,17(22)23)16(18)14(20)11-21/h11,13-16H,1,4-10H2,2-3H3,(H,22,23)/t13-,14+,15+,16+,18+,19-,20-/m1/s1

> <INCHI_KEY>
ZCTUNYRXJKLWPY-LLCOKINKSA-N

> <FORMULA>
C20H28O3

> <MOLECULAR_WEIGHT>
316.441

> <EXACT_MASS>
316.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
35.33108941403572

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,3S,4R,8S,9S,12R)-2-formyl-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-4-carboxylic acid

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
3.4273903603333338

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.017706011044307

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.61719932603328

> <JCHEM_PKA_STRONGEST_BASIC>
-7.041050560068249

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
88.07709999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,4R,8S,9S,12R)-2-formyl-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039484
     RDKit          3D
Gibberellin A12 aldehyde
 51 54  0  0  0  0  0  0  0  0999 V2000
    4.1769   -2.4901    0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790   -1.5946    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025   -1.7331    0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482   -0.4999   -0.2419 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3959   -0.0782   -1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480   -0.2200   -0.0860 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3136    0.7168    1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0258    1.5201    0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106    0.5989    0.7416 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3898    1.1394    0.2702 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3533    2.0827   -0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2629    1.6963    1.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6314    2.0096    0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0997    1.2341   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4430   -0.1468   -0.4303 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2519   -1.0283    0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8349   -0.6403   -1.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0327   -0.9091   -2.7057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1822   -0.8440   -2.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0448   -0.2102   -0.0795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0382   -0.7805   -1.0170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1763   -2.2595   -1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276   -2.9151   -0.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2293   -2.2637    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8924   -3.4741    1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597   -2.6744   -0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104   -1.7645    1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917    0.9609   -1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5792   -0.7186   -1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5201   -0.0915   -0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2598    0.1711    2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1894    1.4123    1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073    2.0532    1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135    2.2780    0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127    0.0722    1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770    1.6628   -1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339    2.9703   -0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6303    2.5644   -1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7867    2.6337    1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2861    0.9991    2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7495    3.1064    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3377    1.8608    1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2027    1.0601   -0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0081    1.7508   -1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2458   -0.6267    0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3723   -2.0505    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7051   -1.0690    1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7123   -1.6314   -1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959   -0.7935    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0761   -0.2965   -1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3097   -2.7497   -2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  4  3  1  1
  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  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  6
 17 18  2  0
 17 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
  6  2  1  0
 20 10  1  0
  9  4  1  0
 21  4  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  6
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  1
 11 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 19 48  1  0
 20 49  1  1
 21 50  1  6
 22 51  1  0
M  END

HEADER    PROTEIN                                 08-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-MAY-20         0                                  
HETATM    1  C   UNK     0    8657.0458672.551   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8655.7118671.781   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8655.7118670.241   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8659.8438669.765   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8661.6098672.559   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8660.2858673.741   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8661.7108674.326   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8659.8538672.263   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8663.0558673.575   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8662.2778670.912   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8663.3078672.056   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8660.7398671.004   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8664.7858671.625   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0    8659.3678670.802   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0    8658.3828673.327   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0    8658.3828668.696   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0    8658.3798671.781   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8658.3798670.241   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8657.0488667.931   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8657.0458669.471   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8655.7128668.700   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0    8654.3788669.468   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0    8655.7148667.160   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0    8660.3218668.301   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0    8661.8278667.982   0.000  0.00  0.00           O+0
CONECT    1    2   17                                                       
CONECT    2    1    3                                                       
CONECT    3    2   20                                                       
CONECT    4   12   18   24                                                  
CONECT    5   12    9                                                       
CONECT    6    7    8                                                       
CONECT    7    6    9                                                       
CONECT    8    6   12   14   17                                             
CONECT    9    7   11    5                                                  
CONECT   10   11   12                                                       
CONECT   11    9   10   13                                                  
CONECT   12    8   10    5    4                                             
CONECT   13   11                                                            
CONECT   14    8                                                            
CONECT   15   17                                                            
CONECT   16   18                                                            
CONECT   17   18   15    1    8                                             
CONECT   18   17   16    4   20                                             
CONECT   19   20                                                            
CONECT   20    3   18   19   21                                             
CONECT   21   20   23   22                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    4   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0039484
HETATM    1  C1  UNL     1       4.177  -2.490   0.719  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.279  -1.595   0.397  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.802  -1.733   0.437  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.248  -0.500  -0.242  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.396  -0.078  -1.097  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.548  -0.220  -0.086  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.314   0.717   1.077  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.026   1.520   0.930  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.911   0.599   0.742  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.390   1.139   0.270  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.353   2.083  -0.859  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.263   1.696   1.360  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.631   2.010   0.865  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.100   1.234  -0.300  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.443  -0.147  -0.430  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.252  -1.028   0.545  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.835  -0.640  -1.779  1.00  0.00           C  
HETATM   18  O1  UNL     1      -2.033  -0.909  -2.706  1.00  0.00           O  
HETATM   19  O2  UNL     1      -4.182  -0.844  -2.112  1.00  0.00           O  
HETATM   20  C18 UNL     1      -1.045  -0.210  -0.080  1.00  0.00           C  
HETATM   21  C19 UNL     1      -0.038  -0.781  -1.017  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.176  -2.260  -1.201  1.00  0.00           C  
HETATM   23  O3  UNL     1      -0.828  -2.915  -0.434  1.00  0.00           O  
HETATM   24  H1  UNL     1       5.229  -2.264   0.646  1.00  0.00           H  
HETATM   25  H2  UNL     1       3.892  -3.474   1.064  1.00  0.00           H  
HETATM   26  H3  UNL     1       1.460  -2.674  -0.024  1.00  0.00           H  
HETATM   27  H4  UNL     1       1.510  -1.765   1.515  1.00  0.00           H  
HETATM   28  H5  UNL     1       2.392   0.961  -1.415  1.00  0.00           H  
HETATM   29  H6  UNL     1       2.579  -0.719  -1.958  1.00  0.00           H  
HETATM   30  H7  UNL     1       4.520  -0.091  -0.563  1.00  0.00           H  
HETATM   31  H8  UNL     1       3.260   0.171   2.046  1.00  0.00           H  
HETATM   32  H9  UNL     1       4.189   1.412   1.110  1.00  0.00           H  
HETATM   33  H10 UNL     1       1.907   2.053   1.909  1.00  0.00           H  
HETATM   34  H11 UNL     1       2.213   2.278   0.182  1.00  0.00           H  
HETATM   35  H12 UNL     1       0.713   0.072   1.721  1.00  0.00           H  
HETATM   36  H13 UNL     1      -0.677   1.663  -1.832  1.00  0.00           H  
HETATM   37  H14 UNL     1      -1.034   2.970  -0.685  1.00  0.00           H  
HETATM   38  H15 UNL     1       0.630   2.564  -1.060  1.00  0.00           H  
HETATM   39  H16 UNL     1      -0.787   2.634   1.737  1.00  0.00           H  
HETATM   40  H17 UNL     1      -1.286   0.999   2.243  1.00  0.00           H  
HETATM   41  H18 UNL     1      -2.750   3.106   0.621  1.00  0.00           H  
HETATM   42  H19 UNL     1      -3.338   1.861   1.735  1.00  0.00           H  
HETATM   43  H20 UNL     1      -4.203   1.060  -0.187  1.00  0.00           H  
HETATM   44  H21 UNL     1      -3.008   1.751  -1.285  1.00  0.00           H  
HETATM   45  H22 UNL     1      -4.246  -0.627   0.733  1.00  0.00           H  
HETATM   46  H23 UNL     1      -3.372  -2.051   0.145  1.00  0.00           H  
HETATM   47  H24 UNL     1      -2.705  -1.069   1.505  1.00  0.00           H  
HETATM   48  H25 UNL     1      -4.712  -1.631  -1.777  1.00  0.00           H  
HETATM   49  H26 UNL     1      -0.896  -0.794   0.885  1.00  0.00           H  
HETATM   50  H27 UNL     1       0.076  -0.296  -1.981  1.00  0.00           H  
HETATM   51  H28 UNL     1       0.310  -2.750  -2.027  1.00  0.00           H  
CONECT    1    2    2   24   25
CONECT    2    3    6
CONECT    3    4   26   27
CONECT    4    5    9   21
CONECT    5    6   28   29
CONECT    6    7   30
CONECT    7    8   31   32
CONECT    8    9   33   34
CONECT    9   10   35
CONECT   10   11   12   20
CONECT   11   36   37   38
CONECT   12   13   39   40
CONECT   13   14   41   42
CONECT   14   15   43   44
CONECT   15   16   17   20
CONECT   16   45   46   47
CONECT   17   18   18   19
CONECT   19   48
CONECT   20   21   49
CONECT   21   22   50
CONECT   22   23   23   51
END

HMDB0039484
     RDKit          3D
Gibberellin A12 aldehyde
 51 54  0  0  0  0  0  0  0  0999 V2000
    4.1769   -2.4901    0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790   -1.5946    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025   -1.7331    0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482   -0.4999   -0.2419 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3959   -0.0782   -1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480   -0.2200   -0.0860 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3136    0.7168    1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0258    1.5201    0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106    0.5989    0.7416 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3898    1.1394    0.2702 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3533    2.0827   -0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2629    1.6963    1.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6314    2.0096    0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0997    1.2341   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4430   -0.1468   -0.4303 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2519   -1.0283    0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8349   -0.6403   -1.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0327   -0.9091   -2.7057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1822   -0.8440   -2.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0448   -0.2102   -0.0795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0382   -0.7805   -1.0170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1763   -2.2595   -1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276   -2.9151   -0.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2293   -2.2637    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8924   -3.4741    1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597   -2.6744   -0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104   -1.7645    1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917    0.9609   -1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5792   -0.7186   -1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5201   -0.0915   -0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2598    0.1711    2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1894    1.4123    1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073    2.0532    1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135    2.2780    0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127    0.0722    1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770    1.6628   -1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339    2.9703   -0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6303    2.5644   -1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7867    2.6337    1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2861    0.9991    2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7495    3.1064    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3377    1.8608    1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2027    1.0601   -0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0081    1.7508   -1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2458   -0.6267    0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3723   -2.0505    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7051   -1.0690    1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7123   -1.6314   -1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959   -0.7935    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0761   -0.2965   -1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3097   -2.7497   -2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  4  3  1  1
  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  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  6
 17 18  2  0
 17 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
  6  2  1  0
 20 10  1  0
  9  4  1  0
 21  4  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  6
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  1
 11 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 19 48  1  0
 20 49  1  1
 21 50  1  6
 22 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(1alpha,4Aalpha,4bbeta,10beta)-10-formyl-1,4a-dimethyl-8-methylenegibbane-1-carboxylic acid	ChEBI
GA12-aldehyde	ChEBI
Gibberellin-a-12-aldehyde	ChEBI
(1a,4Aalpha,4bbeta,10b)-10-formyl-1,4a-dimethyl-8-methylenegibbane-1-carboxylate	Generator
(1a,4Aalpha,4bbeta,10b)-10-formyl-1,4a-dimethyl-8-methylenegibbane-1-carboxylic acid	Generator
(1alpha,4Aalpha,4bbeta,10beta)-10-formyl-1,4a-dimethyl-8-methylenegibbane-1-carboxylate	Generator
(1Α,4aalpha,4bbeta,10β)-10-formyl-1,4a-dimethyl-8-methylenegibbane-1-carboxylate	Generator
(1Α,4aalpha,4bbeta,10β)-10-formyl-1,4a-dimethyl-8-methylenegibbane-1-carboxylic acid	Generator
(1Α,4aα,4bβ,10β)-10-formyl-1,4a-dimethyl-8-methylenegibbane-1-carboxylic acid	HMDB
Gibberellin a12 7-aldehyde	HMDB
Gibberellin a12 7-carboxaldehyde	HMDB
Gibberellin A12 aldehyde	HMDB

Chemical Formula

C₂₀H₂₈O₃

Average Molecular Weight

316.441

Monoisotopic Molecular Weight

316.203844762

IUPAC Name

(1R,2S,3S,4R,8S,9S,12R)-2-formyl-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-4-carboxylic acid

Traditional Name

(1R,2S,3S,4R,8S,9S,12R)-2-formyl-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-4-carboxylic acid

CAS Registry Number

19436-07-8

SMILES

[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C=O)[C@@]1([H])[C@@]2(C)CCC[C@@]1(C)C(O)=O

InChI Identifier

InChI=1S/C20H28O3/c1-12-9-20-10-13(12)5-6-15(20)18(2)7-4-8-19(3,17(22)23)16(18)14(20)11-21/h11,13-16H,1,4-10H2,2-3H3,(H,22,23)/t13-,14+,15+,16+,18+,19-,20-/m1/s1

InChI Key

ZCTUNYRXJKLWPY-LLCOKINKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as c20-gibberellins. These are gibberellins with carboxy groups in positions 7 and 18 and some also in 20, while others have an aldehyde group in the latter position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

C20-gibberellins

Alternative Parents

Substituents

Gibberellane diterpenoid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

aldehyde (CHEBI:15610 )
C20-gibberellin (CHEBI:15610 )
Gibberellins (LMPR0104170040 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0039484)
Cell membrane (HMDB: HMDB0039484)

Cellular substructure

Extracellular (HMDB: HMDB0039484)
Membrane (HMDB: HMDB0039484)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039484)

Source

Endogenous

Endogenous (HMDB: HMDB0039484)

Plant

Fabaceae (HMDB: HMDB0039484)
Cucurbitaceae (HMDB: HMDB0039484)

Animal

Animal (HMDB: HMDB0039484)

Exogenous

Food

Food (HMDB: HMDB0039484)

Gourd

Japanese pumpkin (FooDB: FOOD00886)
Winter squash (FooDB: FOOD00283)
Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Butternut squash (FooDB: FOOD00317)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Pulse

Pea

Pulses (FooDB: FOOD00867)
Green lentil (FooDB: FOOD00970)

Other pulse

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

Lentil

Lentils (FooDB: FOOD00098)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Vegetable

Cabbage

Onion-family vegetable

Root vegetable

Shoot vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)

Fruit vegetable

Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Orange bell pepper (FooDB: FOOD00879)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Tuber

Stalk vegetable

Other vegetable

Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Fruit

Tropical fruit

Citrus

Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)

Pome

Berry

Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Common grape (FooDB: FOOD00204)
Muscadine grape (FooDB: FOOD00203)
Bayberry (FooDB: FOOD00209)
Arctic blackberry (FooDB: FOOD00207)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Buffalo currant (FooDB: FOOD00213)
Bog bilberry (FooDB: FOOD00212)
Evergreen huckleberry (FooDB: FOOD00222)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Skunk currant (FooDB: FOOD00267)
Sweet rowanberry (FooDB: FOOD00265)
Squashberry (FooDB: FOOD00344)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Wampee (FooDB: FOOD00980)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)

Other fruit

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

Drupe

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

Nut

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

Cereal and cereal product

Cereal

Dough

Sourdough (FooDB: FOOD00275)

Cereal product

Pasta (FooDB: FOOD00273)
Bulgur (FooDB: FOOD00741)
Semolina (FooDB: FOOD00745)
Flour (FooDB: FOOD00799)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Tofu (FooDB: FOOD00696)
Soy sauce (FooDB: FOOD00694)
Miso (FooDB: FOOD00695)
Soy milk (FooDB: FOOD00736)
Soy cream (FooDB: FOOD00784)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0039484)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0039484)

Cellular process

Cell signaling (HMDB: HMDB0039484)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0039484)

Metabolic pathway

Gibberellin A12 Biosynthesis (PathBank: SMP0012068)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039484)

Nutrient

Nutrient (HMDB: HMDB0039484)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039484)

Emulsifier (HMDB: HMDB0039484)

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	0.005 g/L	ALOGPS
logP	2.95	ALOGPS
logP	3.43	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	88.08 m³·mol⁻¹	ChemAxon
Polarizability	35.33 Å³	ChemAxon
Number of Rings	4	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]-	210.077	30932474
DeepCCS	[M+Na]+	186.351	30932474
AllCCS	[M+H]+	176.8	32859911
AllCCS	[M+H-H2O]+	173.9	32859911
AllCCS	[M+NH4]+	179.4	32859911
AllCCS	[M+Na]+	180.2	32859911
AllCCS	[M-H]-	182.2	32859911
AllCCS	[M+Na-2H]-	182.3	32859911
AllCCS	[M+HCOO]-	182.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gibberellin A12 aldehyde	[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C=O)[C@@]1([H])[C@@]2(C)CCC[C@@]1(C)C(O)=O	3198.7	Standard polar	33892256
Gibberellin A12 aldehyde	[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C=O)[C@@]1([H])[C@@]2(C)CCC[C@@]1(C)C(O)=O	2326.3	Standard non polar	33892256
Gibberellin A12 aldehyde	[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C=O)[C@@]1([H])[C@@]2(C)CCC[C@@]1(C)C(O)=O	2501.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gibberellin A12 aldehyde,1TMS,isomer #1	C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C=O	2393.5	Semi standard non polar	33892256
Gibberellin A12 aldehyde,1TMS,isomer #2	C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1C3=CO[Si](C)(C)C	2558.1	Semi standard non polar	33892256
Gibberellin A12 aldehyde,2TMS,isomer #1	C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1C3=CO[Si](C)(C)C	2539.9	Semi standard non polar	33892256
Gibberellin A12 aldehyde,2TMS,isomer #1	C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1C3=CO[Si](C)(C)C	2418.2	Standard non polar	33892256
Gibberellin A12 aldehyde,1TBDMS,isomer #1	C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C=O	2660.4	Semi standard non polar	33892256
Gibberellin A12 aldehyde,1TBDMS,isomer #2	C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1C3=CO[Si](C)(C)C(C)(C)C	2791.5	Semi standard non polar	33892256
Gibberellin A12 aldehyde,2TBDMS,isomer #1	C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1C3=CO[Si](C)(C)C(C)(C)C	3007.4	Semi standard non polar	33892256
Gibberellin A12 aldehyde,2TBDMS,isomer #1	C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1C3=CO[Si](C)(C)C(C)(C)C	2857.9	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 A12 aldehyde GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gibberellin A12 aldehyde 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 A12 aldehyde 10V, Negative-QTOF	splash10-014i-0029000000-fbdec45986e565696f38	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A12 aldehyde 20V, Negative-QTOF	splash10-014i-0019000000-4406e4bc5fa553d60370	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A12 aldehyde 40V, Negative-QTOF	splash10-02ta-3169000000-73f8b7cb1450390824f4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A12 aldehyde 10V, Positive-QTOF	splash10-014i-0059000000-f1ef619f06533bb9a4a4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A12 aldehyde 20V, Positive-QTOF	splash10-0006-0191000000-4b6e5292e8c651eb1dac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A12 aldehyde 40V, Positive-QTOF	splash10-06di-2941000000-41bafd99c4ec51e61599	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5459783

PDB ID

Not Available

ChEBI ID

15610

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 A12 aldehyde (HMDB0039484)

MOL for HMDB0039484 (Gibberellin A12 aldehyde)

3D MOL for HMDB0039484 (Gibberellin A12 aldehyde)

3D SDF for HMDB0039484 (Gibberellin A12 aldehyde)

3D-SDF for HMDB0039484 (Gibberellin A12 aldehyde)

PDB for HMDB0039484 (Gibberellin A12 aldehyde)

3D PDB for HMDB0039484 (Gibberellin A12 aldehyde)

SMILES for HMDB0039484 (Gibberellin A12 aldehyde)

INCHI for HMDB0039484 (Gibberellin A12 aldehyde)

Structure for HMDB0039484 (Gibberellin A12 aldehyde)

3D Structure for HMDB0039484 (Gibberellin A12 aldehyde)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra