LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

Annosquacin A

Systematic Name

Synonyms

LM ID

LMPK03000043

Formula

C₃₅H₆₂O₆

Exact Mass

Calculate m/z

578.45464

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)

IOOTXTULPVDGJN-LKSAKRJGSA-N

InChi (Click to copy)

InChI=1S/C35H62O6/c1-3-4-5-6-7-8-9-10-14-17-20-29(36)31-22-24-33(40-31)34-25-23-32(41-34)30(37)21-18-15-12-11-13-16-19-28-26-27(2)39-35(28)38/h26-27,29-34,36-37H,3-25H2,1-2H3/t27-,29-,30+,31+,32+,33+,34+/m0/s1

SMILES (Click to copy)

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

Other Databases

PubChem CID

162918867

Calculated Physicochemical Properties

Heavy Atoms 41

Rings 3

Aromatic Rings 0

Rotatable Bonds 23

Van der Waals Molecular Volume 624.44

Topological Polar Surface Area 91.43

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 6

logP 10.11

Molar Refractivity 168.42

Admin

Created at

8th Jun 2020

Updated at