Structure Database (LMSD)

Systematic Name
Manβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0501AD01
Formula
C46H87NO13
Exact Mass
Calculate m/z
861.617744
Sum Composition
Hex2Cer 34:1;O2
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
HLIJNIKSBCIDGO-ABNURBKPSA-N
InChi (Click to copy)
InChI=1S/C46H87NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(50)34(47-38(51)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-57-45-43(56)41(54)44(37(32-49)59-45)60-46-42(55)40(53)39(52)36(31-48)58-46/h27,29,34-37,39-46,48-50,52-56H,3-26,28,30-33H2,1-2H3,(H,47,51)/b29-27+/t34-,35+,36+,37+,39+,40-,41+,42-,43+,44+,45+,46-/m0/s1
SMILES (Click to copy)
[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44260156

Calculated Physicochemical Properties

Heavy Atoms 60
Rings 2
Aromatic Rings 0
Rotatable Bonds 36
Van der Waals Molecular Volume 899.63
Topological Polar Surface Area 232.00
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 13
logP 9.50
Molar Refractivity 238.43

Admin

Created at
-
Updated at
26th Jul 2021