Structure Database (LMSD)

Common Name
Tarenninoside E
Systematic Name
Synonyms
  • 6'-O-(E)-cinnamoylixoside
LM ID
LMPR0102070048
Formula
C25H26O13
Exact Mass
Calculate m/z
534.137345
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)
FCWMFHCKWKKWPV-VAYBDKCBSA-N
InChi (Click to copy)
InChI=1S/C25H26O13/c26-17(9-6-12-4-2-1-3-5-12)35-11-16-18(27)19(28)20(29)23(37-16)38-24-25(34)14(7-8-15(25)22(32)33)13(10-36-24)21(30)31/h1-6,8-10,14,16,18-20,23-24,27-29,34H,7,11H2,(H,30,31)(H,32,33)/b9-6+/t14-,16-,18+,19+,20-,23+,24+,25-/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(/C=C/C3=CC=CC=C3)=O)O2)OC=1

Other Databases

PubChem CID
171121220

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 4
Aromatic Rings 1
Rotatable Bonds 9
Van der Waals Molecular Volume 471.23
Topological Polar Surface Area 213.65
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 1.44
Molar Refractivity 127.64

Admin

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