Structure Database (LMSD)

Common Name
Montalicin B
Systematic Name
Synonyms
LM ID
LMPK03000081
Formula
C35H64O6
Exact Mass
Calculate m/z
580.47029
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 montana (#49857)
Magnoliopsida (#3398)
Nine new cytotoxic monotetrahydrofuranic Annonaceous acetogenins from Annona montana.,
Planta Med, 2004
Pubmed ID: 15490324

String Representations

InChiKey (Click to copy)
CUSWJPKBSDURBG-YZDQYAEISA-N
InChi (Click to copy)
InChI=1S/C35H64O6/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-31(37)33-24-25-34(41-33)32(38)23-20-17-14-13-15-18-21-30(36)27-29-26-28(2)40-35(29)39/h26,28,30-34,36-38H,3-25,27H2,1-2H3/t28-,30+,31+,32+,33+,34+/m0/s1
SMILES (Click to copy)
C1=C(C[C@H](O)CCCCCCCC[C@@H](O)[C@@H]2O[C@@H]([C@H](O)CCCCCCCCCCCCCC)CC2)C(=O)O[C@H]1C

Other Databases

PubChem CID
162922687

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 2
Aromatic Rings 0
Rotatable Bonds 26
Van der Waals Molecular Volume 636.80
Topological Polar Surface Area 100.36
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 9.81
Molar Refractivity 169.87

Admin

Created at
18th Jun 2020
Updated at
18th Jun 2020