LIPID MAPS

Structure Database (LMSD)

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Common Name

Squamoxinone-E

Systematic Name

Synonyms

LM ID

LMPK03000032

Formula

C₃₇H₆₆O₇

Exact Mass

Calculate m/z

622.480855

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Annona squamosa (#301693)

Magnoliopsida (#3398)

Three cytotoxic Annonaceous acetogenins from the seeds of Annona squamosa,
Phytochem. Letts., 2016

DOI: 10.1016/j.phytol.2016.03.006

String Representations

InChiKey (Click to copy)

XSVRKBSHQUWDNL-SGPFABDMSA-N

InChi (Click to copy)

InChI=1S/C37H66O7/c1-3-4-5-6-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-10-8-7-9-11-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30+,31-,32-,33+,34-,35+,36-/m0/s1

SMILES (Click to copy)

C(CC[C@H](O)[C@@H]1O[C@H](CC1)[C@@H]1CC[C@H](O1)[C@H](CCCCCCCCCCCC[C@@H](O)CC1C(=O)O[C@@H](C)C=1)O)CCCCC

Other Databases

PubChem CID

171121168

Calculated Physicochemical Properties

Heavy Atoms 44

Rings 3

Aromatic Rings 0

Rotatable Bonds 25

Van der Waals Molecular Volume 667.83

Topological Polar Surface Area 111.66

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 7

logP 10.15

Molar Refractivity 179.56

Admin

Created at

7th Jun 2020

Updated at