Structure Database (LMSD)

Common Name
Diffusoside B
Systematic Name
Synonyms
LM ID
LMPR0102070053
Formula
C19H28O11
Exact Mass
Calculate m/z
432.163165
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
Scleromitrion diffusum (#254027)
Magnoliopsida (#3398)
Two new iridoid glucosides from Hedyotis diffusa.,
Fitoterapia, 2010
Pubmed ID: 20080156

String Representations

InChiKey (Click to copy)
WGNXATPUZSSFNF-XYRJWDFLSA-N
InChi (Click to copy)
InChI=1S/C19H28O11/c1-3-27-10-4-8(5-20)12-13(10)9(17(25)26-2)7-28-18(12)30-19-16(24)15(23)14(22)11(6-21)29-19/h4,7,10-16,18-24H,3,5-6H2,1-2H3/t10-,11-,12-,13+,14-,15+,16-,18+,19+/m1/s1
SMILES (Click to copy)
C1(C(=O)OC)[C@@]2([H])[C@H](OCC)C=C(CO)[C@@]2([H])[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)OC=1

Other Databases

PubChem CID
171120081

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 388.95
Topological Polar Surface Area 168.51
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 11
logP 0.64
Molar Refractivity 102.44

Admin

Created at
19th Oct 2020
Updated at
1st Feb 2021