Structure Database (LMSD)

Common Name
Calyxoside B
Systematic Name
(2S,27S-Diamino-3R,26S-dihydroxy-18-oxooctacosyl)β-D-galactopyranoside
Synonyms
LM ID
LMSP01080082
Status
Active
Exact Mass
Calculate m/z
648.492483
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)
DVBWWNHCQFZFCN-KPBUBFBLSA-N
InChi (Click to copy)
InChI=1S/C34H68N2O9/c1-25(35)28(39)21-17-14-10-12-16-20-26(38)19-15-11-8-6-4-2-3-5-7-9-13-18-22-29(40)27(36)24-44-34-33(43)32(42)31(41)30(23-37)45-34/h25,27-34,37,39-43H,2-24,35-36H2,1H3/t25-,27-,28-,29+,30+,31-,32-,33+,34+/m0/s1
SMILES (Click to copy)
C[C@H](N)[C@@H](O)CCCCCCCC(=O)CCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unclassified Cladocroce (#2649125)
Demospongiae (#6042)
Structure and stereochemistry of a novel bioactive sphingolipid from a Calyx sp.,
Tetrahedron, 2001

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 1
Aromatic Rings
Rotatable Bonds 29
Van der Waals Molecular Volume 682.87
Topological Polar Surface Area 211.02
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 11
logP 6.11
Molar Refractivity 180.91

Admin

Created at
11th Jul 2021
Updated at
11th Jul 2021