Structure Database (LMSD)

Common Name
Agelasphin-7a
Systematic Name
N-(2S-hydroxy-tetracosanoyl)-1-α-galactosyl-16-methyl-octadecasphinganine
Synonyms
LM ID
LMSP05010182
Formula
C49H97NO10
Exact Mass
Calculate m/z
859.711249
Sum Composition
HexCer 43:0;O4
Abbrev Chains
GalCer 19:0;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)
CWDKQZNZOJUUBP-QEXKGCFFSA-N
InChi (Click to copy)
InChI=1S/C49H97NO10/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-30-33-36-42(53)48(58)50-40(38-59-49-47(57)46(56)45(55)43(37-51)60-49)44(54)41(52)35-32-29-26-24-21-22-25-28-31-34-39(3)5-2/h39-47,49,51-57H,4-38H2,1-3H3,(H,50,58)/t39?,40-,41+,42-,43+,44-,45-,46-,47+,49-/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)CC

Other Databases

PubChem CID
171119199

Calculated Physicochemical Properties

Heavy Atoms 60
Rings 1
Aromatic Rings
Rotatable Bonds 42
Van der Waals Molecular Volume 940.16
Topological Polar Surface Area 191.24
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 11
logP 12.07
Molar Refractivity 248.13

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