Structure Database (LMSD)

Common Name
KDN-lactotetraosylceramide(d18:1/26:0)
Systematic Name
KDNα2-3Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0601EB06
Formula
C79H144N2O31
Exact Mass
Calculate m/z
1616.975313
Sum Composition
Hex(3)-HexNAc-KDN-Cer 44:1;O2
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Acidic glycosphingolipids [SP06]
Gangliosides [SP0601]

String Representations

InChiKey (Click to copy)
PMDFRKLPQYOVGL-DCNRKWSCSA-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(91)81-50(51(88)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)48-103-75-66(98)65(97)69(57(47-86)107-75)108-76-67(99)71(63(95)55(45-84)105-76)110-74-59(80-49(3)87)70(62(94)54(44-83)104-74)109-77-68(100)73(64(96)56(46-85)106-77)112-79(78(101)102)42-52(89)60(92)72(111-79)61(93)53(90)43-82/h38,40,50-57,59-77,82-86,88-90,92-100H,4-37,39,41-48H2,1-3H3,(H,80,87)(H,81,91)(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@H](O)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)C5)C(O)=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
44262761

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

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Created at
-
Updated at
26th Jul 2021