Structure Database (LMSD)

Common Name
Irciniaplysin A
Systematic Name
Synonyms
LM ID
LMFA08020439
Formula
C51H77N3O7Br4
Exact Mass
Calculate m/z
1159.249492
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)
UXXXQABMBYZOHX-CKDCMSSFSA-N
InChi (Click to copy)
InChI=1S/C51H77Br4N3O7/c1-5-6-7-24-28-38(2)29-25-22-20-18-16-14-12-10-8-9-11-13-15-17-19-21-23-26-30-45(59)57-39(3)33-40-34-41(52)48(42(53)35-40)63-32-27-31-56-50(61)46-49(60)51(65-58-46)36-43(54)47(62-4)44(55)37-64-51/h11,13,19,21,34-35,37-39,49,60H,5-10,12,14-18,20,22-33,36H2,1-4H3,(H,56,61)(H,57,59)/b13-11-,21-19-/t38?,39?,49-,51-/m1/s1
SMILES (Click to copy)
C1(Br)=CO[C@]2([C@H](O)C(C(=O)NCCCOC3=C(Br)C=C(CC(C)NC(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 988.13
Topological Polar Surface Area 131.85
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 15.89
Molar Refractivity 281.80

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