LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

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

Main

Classification

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

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

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