Structure Database (LMSD)

Common Name
Ixoroside
Systematic Name
Synonyms
LM ID
LMPR0102070041
Formula
C16H24O9
Exact Mass
Calculate m/z
360.142035
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C10 isoprenoids (monoterpenes) [PR0102]
Iridoid, 10-alkyliridoid and secoiridoid monoterpenoids [PR010207]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Tarenna asiatica (#1378008)
Magnoliopsida (#3398)
Studies on monoterpene glucosides and related natural products. XXXII Iridoid Glucosides of Tarenna kotoensis var. gyokushinka,
Chem. Pharm. Bull, 1976

String Representations

InChiKey (Click to copy)
XQUFDDXBHJINGZ-PSWNKMJPSA-N
InChi (Click to copy)
InChI=1S/C16H24O9/c1-16(22)3-2-8-7(4-17)6-23-14(10(8)16)25-15-13(21)12(20)11(19)9(5-18)24-15/h4,6,8-15,18-22H,2-3,5H2,1H3/t8-,9-,10-,11-,12+,13-,14+,15+,16+/m1/s1
SMILES (Click to copy)
[C@@]12([H])[C@@](O)(CC[C@]1([H])C(C(=O)[H])=CO[C@H]2O[C@H]1[C@H](O)[C@H]([C@H](O)[C@@H](CO)O1)O)C

Other Databases

PubChem CID
21603216

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 322.11
Topological Polar Surface Area 150.05
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 0.31
Molar Refractivity 84.78

Admin

Created at
24th Jul 2020
Updated at
11th Feb 2021