Structure Database (LMSD)

Common Name
Toporoside B
Systematic Name
Synonyms
LM ID
LMFA08020391
Status
Active
Exact Mass
Calculate m/z
787.450679
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
JOSNMAKTQRBVBG-BWJDJOJOSA-N
InChi (Click to copy)
InChI=1S/C43H65NO12/c1-54-36(41(51)44-27-26-30-24-25-34(46)35(47)29-30)23-16-12-8-7-10-14-19-31-20-18-21-32(31)33(45)22-15-11-6-4-2-3-5-9-13-17-28-55-43-39(50)37(48)38(49)40(56-43)42(52)53/h6,8,11-12,24-25,29,36-40,43,46-50H,2-5,7,9-10,13-23,26-28H2,1H3,(H,44,51)(H,52,53)/b11-6-,12-8-/t36-,37-,38-,39+,40-,43+/m0/s1
SMILES (Click to copy)
C([C@@H](OC)CC/C=C\CCCCC1CCCC=1C(=O)CC/C=C\CCCCCCCCO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O1)(=O)NCCC1=CC(O)=C(O)C=C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Myxillidae (#118318)
Demospongiae (#6042)
Toporosides A and B, Cyclopentenyl-Containing ω-Glycosylated Fatty Acid Amides, and Toporosides C and D from the Northwestern Pacific Marine Sponge Stelodoryx toporoki.,
J Nat Prod, 2022
Pubmed ID: 35377646

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 3
Aromatic Rings 1
Rotatable Bonds 28
Van der Waals Molecular Volume 797.20
Topological Polar Surface Area 214.38
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 13
logP 7.98
Molar Refractivity 215.02

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Created at
20th Apr 2022
Updated at
20th Apr 2022