LIPID MAPS

Structure Database (LMSD)

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Common Name

Trollioester E

Systematic Name

3S-butyryloxy-1-O-[β-D-xylopyranosyl-(1′′′->3′′)-2′′,4′′-di-O-acetyl-β-D-xylopyranosyl]octadecan-3-ol

Synonyms

LM ID

LMFA07011686

Formula

C₃₆H₆₄O₁₃

Exact Mass

Calculate m/z

704.434696

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Trollius chinensis (#78479)

Magnoliopsida (#3398)

Previously Undescribed Esters and an Alkaloid From Trollius chinensis With Anti-Inflammatory and Cytotoxic Activities.,
Chem Biodivers, 2026

Pubmed ID: 42960691

DOI: 10.1002/cbdv.71887

String Representations

InChiKey (Click to copy)

KKBLVPZFBHOJQB-NNNPTMEISA-N

InChi (Click to copy)

InChI=1S/C36H64O13/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-20-27(48-30(40)19-6-2)21-22-43-36-34(47-26(4)38)33(29(24-45-36)46-25(3)37)49-35-32(42)31(41)28(39)23-44-35/h27-29,31-36,39,41-42H,5-24H2,1-4H3/t27-,28+,29+,31-,32+,33-,34+,35-,36+/m0/s1

SMILES (Click to copy)

C(C[C@@H](OC(CCC)=O)CCCCCCCCCCCCCCC)O[C@@H]1OC[C@@H](OC(C)=O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1OC(C)=O

Calculated Physicochemical Properties

Heavy Atoms 49

Rings 2

Aromatic Rings

Rotatable Bonds 28

Van der Waals Molecular Volume 712.99

Topological Polar Surface Area 180.65

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 13

logP 8.06

Molar Refractivity 185.23

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Created at

3rd Nov 2026

Updated at