Structure Database (LMSD)

Common Name
Gibberellin A53 aldehyde
Systematic Name
Synonyms
LM ID
LMPR0104170029
Status
Active
Exact Mass
Calculate m/z
332.19876
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
DHEPJQQWDJWPJY-XQIDNCIUSA-N
InChi (Click to copy)
InChI=1S/C20H28O4/c1-12-9-19-11-20(12,24)8-5-14(19)17(2)6-4-7-18(3,16(22)23)15(17)13(19)10-21/h10,13-15,24H,1,4-9,11H2,2-3H3,(H,22,23)/t13-,14-,15-,17-,18+,19+,20-/m0/s1
SMILES (Click to copy)
[C@@]123CC([C@@](CC[C@@]1([H])[C@]1([C@@]([H])([C@](C)(C(=O)O)CCC1)[C@@H]2C=O)C)(O)C3)=C

References

Other Databases

Wikipedia
KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 4
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 332.36
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 3.48
Molar Refractivity 89.74

Admin

Created at
-
Updated at
-