Structure Database (LMSD)

Common Name
Canangalia D
Systematic Name
(2E,6E,10R)-11-hydroxy-10-succinoxy-3,7,11-trimethyldodeca-2,6-dienoic acid methyl ester
Synonyms
LM ID
LMPR0103010030
Formula
C18H28O7
Exact Mass
Calculate m/z
356.183505
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]
Acyclic farnesane sesquiterpenoids [PR010301]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Cananga (#13392)
Magnoliopsida (#3398)
Canangalias C-H, juvenile hormone III analogues from the roots of Cananga latifolia.,
Fitoterapia, 2016
Pubmed ID: 27575324

String Representations

InChiKey (Click to copy)
ONSPZTHEQCMKTK-NOPIEOOISA-N
InChi (Click to copy)
InChI=1S/C18H28O7/c1-18(2,23)14(25-17(22)13-12-15(19)20)10-8-6-4-5-7-9-11-16(21)24-3/h4,6,9,11,14,23H,5,7-8,10,12-13H2,1-3H3,(H,19,20)/b6-4+,11-9+/t14-/m1/s1
SMILES (Click to copy)
C(/C=C/CC/C=C/CC[C@@H](OC(CCC(=O)O)=O)C(C)(C)O)(=O)OC

Other Databases

PubChem CID
171119450

Calculated Physicochemical Properties

Heavy Atoms 25
Rings
Aromatic Rings
Rotatable Bonds 14
Van der Waals Molecular Volume 368.29
Topological Polar Surface Area 110.13
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 2.95
Molar Refractivity 92.84

Admin

Created at
10th Feb 2022
Updated at
10th Feb 2022