LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

Squamocin-III

Systematic Name

Synonyms

LM ID

LMPK03000025

Formula

C₃₇H₆₆O₇

Exact Mass

Calculate m/z

622.480855

Status

Active

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)

OSDWDMDHUGWQKW-SWWNTVRDSA-N

InChi (Click to copy)

InChI=1S/C37H66O7/c1-3-4-13-19-30(38)20-15-12-17-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)21-16-11-9-7-5-6-8-10-14-18-29-27-28(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](CCCCCCCCCCCC2C(=O)O[C@@H](C)C=2)O)O[C@@H]([C@@H](O)CCCCCC(O)CCCCC)C1

Other Databases

PubChem CID

171121154

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