Structure Database (LMSD)

Common Name
Agelasphin-9b
Systematic Name
N-(2S-hydroxy-tetracosanoyl)-1-α-galactosyl-16-methyl-heptdecasphinganine
Synonyms
LM ID
LMSP05010179
Formula
C48H95NO10
Exact Mass
Calculate m/z
845.695599
Sum Composition
HexCer 42:0;O4
Abbrev Chains
GalCer 18:0;O3/24:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Simple Glc series [SP0501]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Agelas mauritiana (#85777)
Demospongiae (#6042)
Synthesis and stereochemistry of agelasphin-9b,
Tetrahedron Letts, 1993

String Representations

InChiKey (Click to copy)
ZFKNVPCSUNCEDZ-WMKKVJJUSA-N
InChi (Click to copy)
InChI=1S/C48H95NO10/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-29-32-35-41(52)47(57)49-39(37-58-48-46(56)45(55)44(54)42(36-50)59-48)43(53)40(51)34-31-28-25-23-20-21-24-27-30-33-38(2)3/h38-46,48,50-56H,4-37H2,1-3H3,(H,49,57)/t39-,40+,41-,42+,43-,44-,45-,46+,48-/m0/s1
SMILES (Click to copy)
[C@](CO[C@@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O1)([H])(NC([C@@H](O)CCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCC(C)C

Other Databases

PubChem CID
54544220

Calculated Physicochemical Properties

Heavy Atoms 59
Rings 1
Aromatic Rings
Rotatable Bonds 41
Van der Waals Molecular Volume 922.86
Topological Polar Surface Area 191.24
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 11
logP 11.68
Molar Refractivity 243.51

Admin

Created at
19th Jul 2021
Updated at
19th Jul 2021