Structure Database (LMSD)

Common Name
Chinensiol
Systematic Name
Synonyms
LM ID
LMPR01030046
Formula
C30H50O3
Exact Mass
Calculate m/z
458.375995
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Juniperus chinensis (#50182)
Pinopsida (#58019)
Natural sesquiterpenoids.,
Nat Prod Rep, 2000
Pubmed ID: 11072895

String Representations

InChiKey (Click to copy)
FFMWOMGSIICTOY-SOXAYEJESA-N
InChi (Click to copy)
InChI=1S/C30H50O3/c1-21-9-7-13-27(3,4)25-17-23(19-31)11-15-29(21,25)33-30-16-12-24(20-32)18-26(30)28(5,6)14-8-10-22(30)2/h17-18,21-22,25-26,31-32H,7-16,19-20H2,1-6H3/t21-,22-,25+,26+,29+,30+/m0/s1
SMILES (Click to copy)
[C@@]12(O[C@@]34CCC(CO)=C[C@]3([H])C(C)(C)CCC[C@@H]4C)CCC(CO)=C[C@]1([H])C(C)(C)CCC[C@@H]2C

Other Databases

PubChem CID
100936705

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 499.21
Topological Polar Surface Area 49.69
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 7.97
Molar Refractivity 137.93

Admin

Created at
11th May 2021
Updated at
11th May 2021