Structure Database (LMSD)

H OH OH O O O H O
Common Name
Gibberellin A6
Systematic Name
Synonyms
LM ID
LMPR0104170013
Formula
C19H22O6
Exact Mass
Calculate m/z
346.14164
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)
XNBWKKYPKJHUKD-UQJCXHNCSA-N
InChi (Click to copy)
InChI=1S/C19H22O6/c1-8-5-17-7-18(8,23)4-3-10(17)19-6-9-13(24-9)16(2,15(22)25-19)12(19)11(17)14(20)21/h9-13,23H,1,3-7H2,2H3,(H,20,21)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1
SMILES (Click to copy)
[C@@]123CC(=C)[C@@](CC[C@]1([C@]14OC(=O)[C@](C)([C@H]5O[C@H]5C1)[C@]4([C@@H]2C(O)=O)[H])[H])(O)C3

References

Other Databases

Wikipedia
Gibberellin
KEGG ID
C11856
CHEBI ID
29602
PubChem CID
12310161

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 6
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 307.92
Topological Polar Surface Area 98.43
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 2.41
Molar Refractivity 85.35

Admin

Created at
-
Updated at
9th May 2022