Structure Database (LMSD)

Common Name
Gibberellin A53
Systematic Name
Synonyms
LM ID
LMPR0104170007
Formula
C20H28O5
Exact Mass
Calculate m/z
348.193675
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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)
CZEMYYICWZPENF-VOLTXKGXSA-N
InChi (Click to copy)
InChI=1S/C20H28O5/c1-11-9-19-10-20(11,25)8-5-12(19)17(2)6-4-7-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,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)O)C)(O)C3)=C

Other Databases

Wikipedia
Gibberellin
KEGG ID
C06094
CHEBI ID
27433
PubChem CID
440914

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 341.15
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 3.36
Molar Refractivity 91.31

Admin

Created at
-
Updated at
-