Structure Database (LMSD)
Common Name
Oceanalin B
Systematic Name
Synonyms
3D model of Oceanalin B
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
unclassified Oceanapia
(#2630446)
Demospongiae
(#6042)
Oceanalin A, a hybrid alpha,omega-bifunctionalized sphingoid tetrahydroisoquinoline beta-glycoside from the marine sponge Oceanapia sp.,
Org Lett, 2005
Org Lett, 2005
Pubmed ID:
15987164
String Representations
InChiKey (Click to copy)
FAPSJJQHGLKKCV-JORZLEFTSA-N
InChi (Click to copy)
InChI=1S/C40H70N2O9/c1-28(41)35(50-40-39(49)38(48)37(47)36(27-43)51-40)22-18-14-9-7-5-3-2-4-6-8-11-15-19-30(44)20-16-12-10-13-17-21-32-31-26-34(46)33(45)25-29(31)23-24-42-32/h15,19,25-26,28,30,32,35-40,42-49H,2-14,16-18,20-24,27,41H2,1H3/b19-15+/t28-,30?,32-,35-,36-,37+,38+,39-,40-/m1/s1
SMILES (Click to copy)
C1(O)C(O)=CC2[C@@H](CCCCCCCC(O)/C=C/CCCCCCCCCCCC[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O3)[C@@H](C)N)NCCC=2C=1
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
51
Rings
3
Aromatic Rings
1
Rotatable Bonds
26
Van der Waals Molecular Volume
743.13
Topological Polar Surface Area
200.19
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
11
logP
8.01
Molar Refractivity
204.45
Admin
Created at
21st Apr 2022
Updated at
21st Apr 2022