Structure Database (LMSD)

Common Name
Sundiversifolide
Systematic Name
Synonyms
LM ID
LMPR0103390002
Status
Active
Exact Mass
Calculate m/z
238.156895
Formula
C14H22O3
Show lipids differing only in stereochemistry/bond geometry
Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]
Xanthane sesquiterpenoids [PR010339]

String Representations

InChiKey (Click to copy)
OXNJNKIMPIRBQC-YRRQLQLVSA-N
InChi (Click to copy)
InChI=1S/C14H22O3/c1-9-8-13-12(10(2)14(16)17-13)6-5-11(9)4-3-7-15/h5,9-10,12-13,15H,3-4,6-8H2,1-2H3/t9-,10-,12+,13+/m0/s1
SMILES (Click to copy)
C1(CCCO)[C@@H](C)C[C@H]2OC(=O)[C@@H](C)[C@H]2CC=1

References

Reference
Fraga, B. M. Natural sesquiterpenoids. Nat. Prod. Rep., 2002, 19, 650-672.

Other Databases

CHEBI ID
184491
PubChem CID
42608154

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 2
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 247.13
Topological Polar Surface Area 48.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 2.86
Molar Refractivity 66.34

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Updated at
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