Structure Database (LMSD)

Common Name
Tarenninoside A
Systematic Name
Synonyms
  • 6′-O-syringoylixoside
LM ID
LMPR0102070044
Formula
C25H28O16
Exact Mass
Calculate m/z
584.13774
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)
YOBQHPGGIQIZDE-YNYMFSJFSA-N
InChi (Click to copy)
InChI=1S/C25H28O16/c1-36-13-5-9(6-14(37-2)16(13)26)22(34)38-8-15-17(27)18(28)19(29)23(40-15)41-24-25(35)11(3-4-12(25)21(32)33)10(7-39-24)20(30)31/h4-7,11,15,17-19,23-24,26-29,35H,3,8H2,1-2H3,(H,30,31)(H,32,33)/t11-,15-,17+,18+,19-,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(C3=CC(OC)=C(O)C(OC)=C3)=O)O2)OC=1

Other Databases

PubChem CID
171121216

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 4
Aromatic Rings 1
Rotatable Bonds 10
Van der Waals Molecular Volume 500.24
Topological Polar Surface Area 252.34
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 16
logP 0.77
Molar Refractivity 132.70

Admin

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