Structure Database (LMSD)

Common Name
Topostin D654
Systematic Name
N-(3R-(13-methyl-tetradecanoyloxy)-hexadecanoyl)-glycylserine
Synonyms
LM ID
LMFA08020286
Formula
C36H68N2O7
Exact Mass
Calculate m/z
640.502653
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty amides [FA08]
N-acyl amines [FA0802]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Flexibacter (#992)
Cytophagia (#768503)
Structures of topostins, DNA topoisomerase I inhibitors of bacterial origin,
Tetrahedron, 1998

String Representations

InChiKey (Click to copy)
FYYPBKAUUIEWNN-ZWXJPIIXSA-N
InChi (Click to copy)
InChI=1S/C36H68N2O7/c1-4-5-6-7-8-9-10-13-16-19-22-25-31(27-33(40)37-28-34(41)38-32(29-39)36(43)44)45-35(42)26-23-20-17-14-11-12-15-18-21-24-30(2)3/h30-32,39H,4-29H2,1-3H3,(H,37,40)(H,38,41)(H,43,44)/t31-,32+/m1/s1
SMILES (Click to copy)
C(CCCCC)CCCCCCC[C@@H](OC(CCCCCCCCCCCC(C)C)=O)CC(=O)NCC(=O)N[C@@H](CO)C(O)=O

Other Databases

PubChem CID
10349186

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 0
Aromatic Rings 0
Rotatable Bonds 33
Van der Waals Molecular Volume 704.33
Topological Polar Surface Area 142.03
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 9
logP 8.76
Molar Refractivity 182.87

Admin

Created at
11th Oct 2020
Updated at
11th Oct 2020