Structure Database (LMSD)

Common Name
Tarenninoside B
Systematic Name
Synonyms
  • 6'-O-benzoylixoside
LM ID
LMPR0102070045
Formula
C23H24O13
Exact Mass
Calculate m/z
508.121695
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 attenuata (#1547788)
Magnoliopsida (#3398)
Iridoid constituents of Tarenna attenuata.,
J Nat Prod, 2006
Pubmed ID: 16792422

String Representations

InChiKey (Click to copy)
GLPWBGVLVVDDNC-LXADZVSHSA-N
InChi (Click to copy)
InChI=1S/C23H24O13/c24-15-14(9-33-20(31)10-4-2-1-3-5-10)35-21(17(26)16(15)25)36-22-23(32)12(6-7-13(23)19(29)30)11(8-34-22)18(27)28/h1-5,7-8,12,14-17,21-22,24-26,32H,6,9H2,(H,27,28)(H,29,30)/t12-,14-,15+,16+,17-,21+,22+,23-/m1/s1
SMILES (Click to copy)
C1(C(=O)O)[C@@]2([H])CC=C(C(O)=O)[C@@]2(O)[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@@H](COC(C3=CC=CC=C3)=O)O2)OC=1

Other Databases

PubChem CID
171121217

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings 1
Rotatable Bonds 8
Van der Waals Molecular Volume 439.27
Topological Polar Surface Area 213.65
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 1.04
Molar Refractivity 117.93

Admin

Created at
24th Jul 2020
Updated at
20th Oct 2021