Structure Database (LMSD)

Common Name
Ixoside
Systematic Name
Synonyms
LM ID
LMPR0102070040
Formula
C16H20O11
Exact Mass
Calculate m/z
388.100565
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)
AYRQUPRKTDTPEN-SQQPMCIGSA-N
InChi (Click to copy)
InChI=1S/C16H20O11/c17-3-8-10(18)11(19)12(20)16(26-8)27-15-9-5(1-2-6(9)13(21)22)7(4-25-15)14(23)24/h2,4-5,8-12,15-20H,1,3H2,(H,21,22)(H,23,24)/t5-,8-,9+,10-,11+,12-,15+,16+/m1/s1
SMILES (Click to copy)
[C@@]12([H])C(=CC[C@]1([H])C(C(=O)O)=CO[C@H]2O[C@H]1[C@H](O)[C@H]([C@H](O)[C@@H](CO)O1)O)C(=O)O

Other Databases

PubChem CID
44583801

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 334.41
Topological Polar Surface Area 187.35
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 11
logP -0.22
Molar Refractivity 86.32

Admin

Created at
24th Jul 2020
Updated at
24th Jul 2020