Structure Database (LMSD)

Common Name
Calyxoside
Systematic Name
(2S,27S-Diamino-3R,26S-dihydroxy-18-oxooctacosyl)β-D-glucopyranoside
Synonyms
LM ID
LMSP01080081
Formula
C34H68N2O9
Exact Mass
Calculate m/z
648.492483
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 Calyx (#2622159)
Demospongiae (#6042)
Structure and stereochemistry of a novel bioactive sphingolipid from a Calyx sp.,
Tetrahedron, 2001

String Representations

InChiKey (Click to copy)
DVBWWNHCQFZFCN-LQQLXRTJSA-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

Other Databases

PubChem CID
10484369

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