Structure Database (LMSD)

Common Name
Agelasphin-9a
Systematic Name
N-(2S-hydroxy-tetracosanoyl)-1-α-galactosyl-heptadecasphinganine
Synonyms
LM ID
LMSP05010180
Formula
C47H93NO10
Exact Mass
Calculate m/z
831.679949
Sum Composition
HexCer 41:0;O4
Abbrev Chains
GlcCer 17:0;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)
BOUZCHMSDNAECU-ANYALEHTSA-N
InChi (Click to copy)
InChI=1S/C47H93NO10/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-40(51)46(56)48-38(37-57-47-45(55)44(54)43(53)41(36-49)58-47)42(52)39(50)34-32-30-28-26-24-14-12-10-8-6-4-2/h38-45,47,49-55H,3-37H2,1-2H3,(H,48,56)/t38-,39+,40-,41+,42-,43-,44-,45+,47-/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)CCCCCCCCCCCCC

Other Databases

PubChem CID
53693433

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 1
Aromatic Rings
Rotatable Bonds 41
Van der Waals Molecular Volume 905.56
Topological Polar Surface Area 191.24
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 11
logP 11.43
Molar Refractivity 238.97

Admin

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