Structure Database (LMSD)

Common Name
Dieposabadelin
Systematic Name
Synonyms
LM ID
LMPK03000058
Formula
C35H62O4
Exact Mass
Calculate m/z
546.46481
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
Annona squamosa (#301693)
Magnoliopsida (#3398)
Annonaceous acetogenins: Precursors from the seeds of Annona squamosa,
Phytochem. Letts., 2009

String Representations

InChiKey (Click to copy)
RFVHRHAPZUIQFM-KZBWDDFOSA-N
InChi (Click to copy)
InChI=1S/C35H62O4/c1-3-4-5-6-7-8-9-10-11-15-18-21-24-31-33(38-31)26-27-34-32(39-34)25-22-19-16-13-12-14-17-20-23-30-28-29(2)37-35(30)36/h28-29,31-34H,3-27H2,1-2H3/t29-,31+,32+,33-,34-/m0/s1
SMILES (Click to copy)
C([C@@H]1O[C@@H]1CCCCCCCCCCC1C(=O)O[C@@H](C)C=1)C[C@@H]1O[C@@H]1CCCCCCCCCCCCCC

Other Databases

PubChem CID
171120079

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 3
Aromatic Rings 0
Rotatable Bonds 27
Van der Waals Molecular Volume 606.86
Topological Polar Surface Area 53.43
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 4
logP 11.60
Molar Refractivity 164.62

Admin

Created at
11th Jun 2020
Updated at
11th Jun 2020