In-Silico Structure Database (LMISSD)
Systematic Name
Manβ1-4Glcβ-Cer(d18:1/18:0)
LM ID
LMSP0501AD02
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
889.649044
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Simple Glc series [SP0501]
String Representations
InChiKey (Click to copy)
VOZHMDQUIRUFQW-DQYYMUJOSA-N
InChi (Click to copy)
InChI=1S/C48H91NO13/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(53)49-36(37(52)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-59-47-45(58)43(56)46(39(34-51)61-47)62-48-44(57)42(55)41(54)38(33-50)60-48/h29,31,36-39,41-48,50-52,54-58H,3-28,30,32-35H2,1-2H3,(H,49,53)/b31-29+/t36-,37+,38?,39?,41+,42-,43+,44?,45?,46+,47+,48-/m0/s1
SMILES (Click to copy)
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)[C@H](O)C1O)NC(=O)CCCCCCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
62
Rings
2
Aromatic Rings
0
Rotatable Bonds
38
Van der Waals Molecular Volume
934.23
Topological Polar Surface Area
232.00
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
13
logP
10.28
Molar Refractivity
247.67