Structure Database (LMSD)

H H O O HO
Common Name
Sundiversifolide
Systematic Name
Synonyms
LM ID
LMPR0103390002
Formula
C14H22O3
Exact Mass
Calculate m/z
238.156895
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]
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@@]2([H])OC(=O)[C@@H](C)[C@@]2([H])CC=1

References

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

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Helianthus annuus (#4232)
Magnoliopsida (#3398)
A species-selective allelopathic substance from germinating sunflower (Helianthus annuus L.) seeds.,
Phytochemistry, 2001
Pubmed ID: 11281135

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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Created at
-
Updated at
23rd Feb 2023