LIPID MAPS

Structure Database (LMSD)

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Common Name

Tucupentol

Systematic Name

Synonyms

LM ID

LMPK03000053

Formula

C₃₅H₆₄O₈

Exact Mass

Calculate m/z

612.46012

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Annona montana (#49857)

Magnoliopsida (#3398)

Tucupentol, a novel mono-tetrahydrofuranic acetogenin from Annona montana, as a potent inhibitor of mitochondrial complex I.,
Chem Biodivers, 2009

Pubmed ID: 19319860

String Representations

InChiKey (Click to copy)

SQDIWMIOUCHMEV-WAIQCWCTSA-N

InChi (Click to copy)

InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-12-19-31(38)32(39)21-22-33(40)34-23-20-30(43-34)18-14-16-28(36)15-13-17-29(37)25-27-24-26(2)42-35(27)41/h24,26,28-34,36-40H,3-23,25H2,1-2H3/t26-,28?,29-,30-,31-,32-,33+,34+/m0/s1

SMILES (Click to copy)

C(CC(O)CCC[C@@H]1O[C@@H]([C@H](O)CC[C@H](O)[C@@H](O)CCCCCCCCCCCC)CC1)C[C@H](O)CC1C(=O)O[C@@H](C)C=1

Other Databases

PubChem CID

171121279

Calculated Physicochemical Properties

Heavy Atoms 43

Rings 2

Aromatic Rings 0

Rotatable Bonds 26

Van der Waals Molecular Volume 654.38

Topological Polar Surface Area 140.82

Hydrogen Bond Donors 5

Hydrogen Bond Acceptors 8

logP 8.32

Molar Refractivity 173.68

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Created at

9th Jun 2020

Updated at