Structure Database (LMSD)

Common Name
Neoannonin
Systematic Name
Synonyms
LM ID
LMPK03000024
Formula
C34H60O6
Exact Mass
Calculate m/z
564.43899
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Annonaceae acetogenins [PK03]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Helleborus lividus (#171890)
Magnoliopsida (#3398)
Eight new cytotoxic annonaceous acetogenins from the seeds of Annona squamosa.,
Chin J Nat Med, 2019
Pubmed ID: 31076132

String Representations

InChiKey (Click to copy)
MWFSJFHOMBEEHP-HGKAKCIOSA-N
InChi (Click to copy)
InChI=1S/C34H60O6/c1-3-4-5-6-7-10-13-16-19-28(35)30-21-23-32(39-30)33-24-22-31(40-33)29(36)20-17-14-11-8-9-12-15-18-27-25-26(2)38-34(27)37/h25-26,28-33,35-36H,3-24H2,1-2H3/t26-,28-,29+,30+,31+,32+,33+/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)CCCCCCCCCC)C1

Other Databases

PubChem CID
171120673

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 3
Aromatic Rings 0
Rotatable Bonds 22
Van der Waals Molecular Volume 607.14
Topological Polar Surface Area 91.43
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 9.72
Molar Refractivity 163.80

Admin

Created at
6th Jun 2020
Updated at
6th Jun 2020