Structure Database (LMSD)

Common Name
Topostin D654
Systematic Name
N-(15-methyl-3R-(13-methyl-tetradecanoyloxy)-hexadecanoyl)-glycylserine
Synonyms
LM ID
LMFA08020285
Formula
C37H70N2O7
Exact Mass
Calculate m/z
654.518303
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
DZKPDDDIBSEKLY-SAIUNTKASA-N
InChi (Click to copy)
InChI=1S/C37H70N2O7/c1-30(2)23-19-15-11-7-5-9-13-17-21-25-32(27-34(41)38-28-35(42)39-33(29-40)37(44)45)46-36(43)26-22-18-14-10-6-8-12-16-20-24-31(3)4/h30-33,40H,5-29H2,1-4H3,(H,38,41)(H,39,42)(H,44,45)/t32-,33+/m1/s1
SMILES (Click to copy)
C(CCCC(C)C)CCCCCCC[C@@H](OC(CCCCCCCCCCCC(C)C)=O)CC(=O)NCC(=O)N[C@@H](CO)C(O)=O

Other Databases

PubChem CID
125879

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 0
Aromatic Rings 0
Rotatable Bonds 33
Van der Waals Molecular Volume 721.63
Topological Polar Surface Area 142.03
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 9
logP 9.00
Molar Refractivity 187.41

Admin

Created at
11th Oct 2020
Updated at
28th Jan 2021