Structure Database (LMSD)

Common Name
Oceanalin A
Systematic Name
Synonyms
LM ID
LMSP01080054
Formula
C41H72N2O9
Exact Mass
Calculate m/z
736.523783
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Sphingoid bases [SP01]
Sphingoid base analogs [SP0108]

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
Pubmed ID: 15987164

String Representations

InChiKey (Click to copy)
HIPXPNHGBRGNFB-WWQAAKFXSA-N
InChi (Click to copy)
InChI=1S/C41H72N2O9/c1-29(42)36(51-41-40(49)39(48)38(47)37(28-44)52-41)23-19-15-10-8-6-4-3-5-7-9-12-16-20-31(50-2)21-17-13-11-14-18-22-33-32-27-35(46)34(45)26-30(32)24-25-43-33/h16,20,26-27,29,31,33,36-41,43-49H,3-15,17-19,21-25,28,42H2,1-2H3/b20-16+/t29-,31?,33?,36-,37-,38+,39+,40-,41-/m1/s1
SMILES (Click to copy)
C1(O)C(O)=CC2C(CCCCCCCC(OC)/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

CHEBI ID
66806
PubChem CID
70678798

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 3
Aromatic Rings 1
Rotatable Bonds 27
Van der Waals Molecular Volume 760.43
Topological Polar Surface Area 189.19
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 11
logP 8.66
Molar Refractivity 209.24

Admin

Created at
-
Updated at
-