Structure Database (LMSD)

Common Name
gibberellin A12 aldehyde
Systematic 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 10β-formyl-1β,4a-dimethyl-8-methylidene-4aα,4bβ-gibbane-1α-carboxylic acid
Synonyms
  • (1alpha,4aalpha,4bbeta,10beta)-10-formyl-1,4a-dimethyl-8-methylene-gibbane-1-carboxylic acid
  • Gibberellin A12 aldehyde
  • Gibberellin-A-12-aldehyde
LM ID
LMPR0104170040
Formula
C20H28O3
Exact Mass
Calculate m/z
316.203845
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Gibberellins [PR010417]

String Representations

InChiKey (Click to copy)
ZCTUNYRXJKLWPY-LLCOKINKSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
[C@@]1(C(O)=O)(C)CCC[C@]2(C)[C@]1([H])[C@H](C=O)[C@@]13CC(=C)[C@@H](C1)CC[C@@]23[H]

References

Other Databases

KEGG ID
C06093
CHEBI ID
15610
PubChem CID
5459783

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 4
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 323.57
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 4.08
Molar Refractivity 87.77

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Created at
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Updated at
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