Structure Database (LMSD)

Common Name
Gibberellin A44
Systematic Name
Synonyms
LM ID
LMPR0104170030
Status
Active
Exact Mass
Calculate m/z
346.178025
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)
KSBJAONOPKRVRR-LTTRRGSQSA-N
InChi (Click to copy)
InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17-,18+,19-,20-/m0/s1
SMILES (Click to copy)
[H][C@]12[C@]3(COC(=O)[C@@]1(C)CCC3)[C@]1([C@@]3(CC([C@@](CC1)(O)C3)=C)[C@H]2C(=O)O)[H]

References

Other Databases

Wikipedia
KEGG ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 5
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 328.79
Topological Polar Surface Area 85.90
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 3.10
Molar Refractivity 89.45

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Created at
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Updated at
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