Structure Database (LMSD)

Common Name
Dotistenin
Systematic Name
Synonyms
LM ID
LMPK03000061
Formula
C35H62O5
Exact Mass
Calculate m/z
562.459725
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)
NFUCVCGYTFOYNA-MFWIPORVSA-N
InChi (Click to copy)
InChI=1S/C35H62O5/c1-3-4-5-6-7-8-12-15-18-21-24-31(36)33-26-27-34(40-33)32(37)25-22-19-16-13-10-9-11-14-17-20-23-30-28-29(2)39-35(30)38/h15,18,28-29,31-34,36-37H,3-14,16-17,19-27H2,1-2H3/b18-15-/t29-,31-,32+,33+,34+/m0/s1
SMILES (Click to copy)
[C@H]1(O[C@H](CC1)[C@H](O)CCCCCCCCCCCCC1C(=O)O[C@@H](C)C=1)[C@@H](O)CC/C=C\CCCCCCCC

Other Databases

PubChem CID
171120109

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 2
Aromatic Rings 0
Rotatable Bonds 25
Van der Waals Molecular Volume 625.37
Topological Polar Surface Area 80.13
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 10.33
Molar Refractivity 167.88

Admin

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