Structure Database (LMSD)
Common Name
KDN(2-6)lactotetraosylceramide(d18:1/26:0)
Systematic Name
KDNα2-6Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0601EC06
Formula
Exact Mass
Calculate m/z
1616.975313
Sum Composition
Status
Active (generated by computational methods)
3D model of KDN(2-6)lactotetraosylceramide(d18:1/26:0)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
NRDSSTZLWCKZLE-GIAXDUFVSA-N
InChi (Click to copy)
InChI=1S/C79H144N2O31/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-58(90)81-50(51(87)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)47-103-75-68(99)66(97)70(56(46-85)107-75)109-77-69(100)72(64(95)55(45-84)106-77)111-74-59(80-49(3)86)71(63(94)54(44-83)105-74)110-76-67(98)65(96)62(93)57(108-76)48-104-79(78(101)102)42-52(88)60(91)73(112-79)61(92)53(89)43-82/h38,40,50-57,59-77,82-85,87-89,91-100H,4-37,39,41-48H2,1-3H3,(H,80,86)(H,81,90)(H,101,102)/b40-38+/t50-,51+,52-,53+,54+,55+,56+,57+,59+,60+,61+,62-,63+,64-,65-,66+,67+,68+,69+,70+,71+,72-,73+,74-,75+,76-,77-,79+/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]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)C5)C(O)=O)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
112
Rings
5
Aromatic Rings
0
Rotatable Bonds
59
Van der Waals Molecular Volume
1597.39
Topological Polar Surface Area
542.06
Hydrogen Bond Donors
20
Hydrogen Bond Acceptors
31
logP
11.66
Molar Refractivity
420.97
Admin
Created at
-
Updated at
26th Jul 2021