Structure Database (LMSD)

N H Br Br O O Br O O N O Br OH N H O
Common Name
Ceratinamide B
Systematic Name
Synonyms
LM ID
LMFA08020443
Formula
C36H51N3O7Br4
Exact Mass
Calculate m/z
953.046046
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
KPQUCGYIVZVWTG-QZCRLSDHSA-N
InChi (Click to copy)
InChI=1S/C36H51Br4N3O7/c1-24(2)14-11-9-7-5-4-6-8-10-12-15-30(44)41-18-16-25-20-26(37)33(27(38)21-25)48-19-13-17-42-35(46)31-34(45)36(50-43-31)22-28(39)32(47-3)29(40)23-49-36/h20-21,23-24,34,45H,4-19,22H2,1-3H3,(H,41,44)(H,42,46)/t34-,36-/m1/s1
SMILES (Click to copy)
C1(Br)=CO[C@]2([C@H](O)C(C(=O)NCCCOC3=C(Br)C=C(CCNC(CCCCCCCCCCCC(C)C)=O)C=C3Br)=NO2)CC(Br)=C1OC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Pseudoceratina purpurea (#1162763)
Demospongiae (#6042)
Ceratinamides A and B: a antifouling dibromotyrosine derivatives from the marine sponge Pseudoceratina purpurea,
Tetrahedron, 1996
Pubmed ID: 23215158

Other Databases

PubChem CID
21597410

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 3
Aromatic Rings 1
Rotatable Bonds 22
Van der Waals Molecular Volume 733.91
Topological Polar Surface Area 131.85
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 10.48
Molar Refractivity 212.73

Admin

Created at
2nd Jul 2024
Updated at
2nd Jul 2024