LIPID MAPS

Structure Database (LMSD)

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Common Name

Squafosacin G

Systematic Name

Synonyms

LM ID

LMPK03000052

Formula

C₃₇H₆₈O₅

Exact Mass

Calculate m/z

592.506676

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

View NP-MRD ID(NMR) spectrum

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Annona squamosa (#301693)

Magnoliopsida (#3398)

Mono-tetrahydrofuran annonaceous acetogenins from Annona squamosa as cytotoxic agents and calcium ion chelators.,
J Nat Prod, 2008

Pubmed ID: 18419154

DOI: 10.1021/np0704957

String Representations

InChiKey (Click to copy)

GXSLYZATMZIZRT-WJYZGMOXSA-N

InChi (Click to copy)

InChI=1S/C37H68O5/c1-3-4-5-6-7-17-20-23-26-33(38)35-28-29-36(42-35)34(39)27-24-21-18-15-13-11-9-8-10-12-14-16-19-22-25-32-30-31(2)41-37(32)40/h30-31,33-36,38-39H,3-29H2,1-2H3/t31-,33-,34-,35+,36-/m0/s1

SMILES (Click to copy)

C(CCCCCCCCCCC[C@H](O)[C@@H]1CC[C@H]([C@H](CCCCCCCCCC)O)O1)CCCCC1C(=O)O[C@@H](C)C=1

Other Databases

PubChem CID

44577073

Calculated Physicochemical Properties

Heavy Atoms 42

Rings 2

Aromatic Rings 0

Rotatable Bonds 28

Van der Waals Molecular Volume 662.61

Topological Polar Surface Area 80.13

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 5

logP 11.33

Molar Refractivity 177.20

Admin

Created at

9th Jun 2020

Updated at