Structure Database (LMSD)

Common Name
Diffusoside D
Systematic Name
Synonyms
LM ID
LMPR0102070052
Formula
C20H30O12
Exact Mass
Calculate m/z
462.17373
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)
Diffusosides C and D, two new iridoid glucosides from Oldenlandia diffusa.,
Nat Prod Res, 2020
Pubmed ID: 33032459

String Representations

InChiKey (Click to copy)
GJMJRPLSZYINRT-RYRCLFKYSA-N
InChi (Click to copy)
InChI=1S/C20H30O12/c1-8(23)6-29-11-3-9(4-21)13-14(11)10(18(27)28-2)7-30-19(13)32-20-17(26)16(25)15(24)12(5-22)31-20/h3,7-8,11-17,19-26H,4-6H2,1-2H3/t8-,11+,12+,13+,14-,15+,16-,17+,19-,20-/m0/s1
SMILES (Click to copy)
C1(C(=O)OC)[C@@]2([H])[C@H](OC[C@@H](O)C)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
171120083

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 3
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 415.04
Topological Polar Surface Area 188.74
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 0.29
Molar Refractivity 108.96

Admin

Created at
19th Oct 2020
Updated at
19th Oct 2020