Structure Database (LMSD)

H O O OH
Common Name
Junceic acid
Systematic Name
Synonyms
LM ID
LMPR0104040001
Formula
C21H30O3
Exact Mass
Calculate m/z
330.219495
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]
Colensane and clerodane diterpenoids [PR010404]

String Representations

InChiKey (Click to copy)
LBRHEHIYYRNPKH-GKBFQHABSA-N
InChi (Click to copy)
InChI=1S/C21H30O3/c1-15-5-4-6-18-20(15,3)10-7-16(2)21(18,13-19(22)23)11-8-17-9-12-24-14-17/h5,9,12,14,16,18H,4,6-8,10-11,13H2,1-3H3,(H,22,23)/t16-,18+,20+,21-/m1/s1
SMILES (Click to copy)
C1C[C@]2([H])[C@@](CC(=O)O)(CCC3C=COC=3)[C@H](C)CC[C@@]2(C)C(C)=C1

References

Other Databases

PubChem CID
42608208

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 1
Rotatable Bonds 5
Van der Waals Molecular Volume 339.69
Topological Polar Surface Area 50.44
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.47
Molar Refractivity 94.70

Admin

Created at
-
Updated at
-