LIPID MAPS

Structure Database (LMSD)

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Common Name

Squamocin-II

Systematic Name

Synonyms

LM ID

LMPK03000027

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)

Four cytotoxic annonaceous acetogenins from the seeds of Annona squamosa.,
Nat Prod Res, 2016

Pubmed ID: 26181648

String Representations

InChiKey (Click to copy)

ODKUTURPEZKXDD-UOCXRWNNSA-N

InChi (Click to copy)

InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-12-16-19-22-31(39)36(40)35-26-25-34(44-35)33-24-23-32(43-33)30(38)21-18-15-13-10-11-14-17-20-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30+,31+,32+,33+,34+,35+,36+/m0/s1

SMILES (Click to copy)

C1[C@H]([C@@H]2O[C@H](CC2)[C@@H](CCCCCCCCCC2C(=O)O[C@@H](C)C=2)O)O[C@@H]([C@H](O)[C@H](O)CCCCCCCCCCCC)C1

Other Databases

PubChem CID

171121153

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

6th Jun 2020

Updated at