Structure Database (LMSD)

Common Name
Agelasphin-7a
Systematic Name
N-(2S-hydroxy-tetracosanoyl)-1-α-galactosyl-hexadecasphinganine
Synonyms
LM ID
LMSP05010181
Formula
C46H91NO10
Exact Mass
Calculate m/z
817.664299
Sum Composition
HexCer 40:0;O4
Abbrev Chains
GalCer 16:0;O3/24:0;O
Status
Curated
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)
SCUZCUUKWLRMKB-DFNMXRIHSA-N
InChi (Click to copy)
InChI=1S/C46H91NO10/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-39(50)45(55)47-37(36-56-46-44(54)43(53)42(52)40(35-48)57-46)41(51)38(49)33-31-29-27-25-14-12-10-8-6-4-2/h37-44,46,48-54H,3-36H2,1-2H3,(H,47,55)/t37-,38+,39-,40+,41-,42-,43-,44+,46-/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

Other Databases

PubChem CID
171119198

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 1
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 888.26
Topological Polar Surface Area 191.24
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 11
logP 11.04
Molar Refractivity 234.35

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