LIPID MAPS

Structure Database (LMSD)

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Common Name

Annosquacin C

Systematic Name

Synonyms

LM ID

LMPK03000045

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)

Six cytotoxic annonaceous acetogenins from Annona squamosa seeds.,
Food Chem, 2012

Pubmed ID: 22953811

String Representations

InChiKey (Click to copy)

LYCJUZXESKUUAZ-SWWNTVRDSA-N

InChi (Click to copy)

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

C([C@@H](O)[C@@H]1O[C@@H]([C@@H]2O[C@@H]([C@@H](O)CCC(O)CCCCCCCCCCC)CC2)CC1)CCCCCCCC1C(=O)O[C@@H](C)C=1

Other Databases

PubChem CID

171119277

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

8th Jun 2020

Updated at