Structure Database (LMSD)

Common Name
Irciniaplysin B
Systematic Name
Synonyms
LM ID
LMFA08020440
Formula
C50H75N3O8Br4
Exact Mass
Calculate m/z
1161.228757
Status
Curated
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
unclassified Ircinia (#2644406)
Demospongiae (#6042)
Irciniaplysins A-D: New Psammaplysin Derivatives from Philippine Marine Sponge Ircinia sp.,
Chem Biodivers, 2024
Pubmed ID: 38720173

String Representations

InChiKey (Click to copy)
GSOQKPANMGTHGK-FRMAXPMHSA-N
InChi (Click to copy)
InChI=1S/C50H75Br4N3O8/c1-4-5-6-23-27-37(2)28-24-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-25-29-44(59)56-35-43(58)38-32-39(51)47(40(52)33-38)63-31-26-30-55-49(61)45-48(60)50(65-57-45)34-41(53)46(62-3)42(54)36-64-50/h10,12,18,20,32-33,36-37,43,48,58,60H,4-9,11,13-17,19,21-31,34-35H2,1-3H3,(H,55,61)(H,56,59)/b12-10-,20-18-/t37?,43?,48-,50-/m1/s1
SMILES (Click to copy)
C1(Br)=CO[C@]2([C@H](O)C(C(=O)NCCCOC3=C(Br)C=C(C(O)CNC(CCC/C=C\CC/C=C\CCCCCCCCCCCC(C)CCCCCC)=O)C=C3Br)=NO2)CC(Br)=C1OC

Calculated Physicochemical Properties

Heavy Atoms 65
Rings 3
Aromatic Rings 1
Rotatable Bonds 34
Van der Waals Molecular Volume 979.62
Topological Polar Surface Area 152.08
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 11
logP 14.99
Molar Refractivity 278.43

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Created at
1st Jul 2024
Updated at
2nd Jul 2024