Structure Database (LMSD)

Common Name
Tarenninoside C
Systematic Name
Synonyms
  • 6'-O-vanilloylixoside
LM ID
LMPR0102070046
Formula
C24H26O15
Exact Mass
Calculate m/z
554.127175
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)
XSOZSPPTGNWATK-CVYFQNDBSA-N
InChi (Click to copy)
InChI=1S/C24H26O15/c1-35-14-6-9(2-5-13(14)25)21(33)36-8-15-16(26)17(27)18(28)22(38-15)39-23-24(34)11(3-4-12(24)20(31)32)10(7-37-23)19(29)30/h2,4-7,11,15-18,22-23,25-28,34H,3,8H2,1H3,(H,29,30)(H,31,32)/t11-,15-,16+,17+,18-,22+,23+,24-/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(OC)=C(O)C=C3)=O)O2)OC=1

Other Databases

PubChem CID
171121218

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 4
Aromatic Rings 1
Rotatable Bonds 9
Van der Waals Molecular Volume 474.15
Topological Polar Surface Area 243.11
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 15
logP 0.76
Molar Refractivity 126.15

Admin

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