Structure Database (LMSD)

Systematic Name
KDNα2-3Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0601DD02
Formula
C71H128N2O31
Exact Mass
Calculate m/z
1504.850113
Sum Composition
Hex(3)-HexNAc-KDN-Cer 36:1;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)
CUEMPSAXRVKBLU-JEYIXRMQSA-N
InChi (Click to copy)
InChI=1S/C71H128N2O31/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-50(83)73-42(43(80)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)40-95-67-58(90)56(88)62(48(38-77)98-67)101-68-59(91)57(89)61(49(39-78)99-68)100-66-51(72-41(3)79)63(54(86)46(36-75)96-66)102-69-60(92)65(55(87)47(37-76)97-69)104-71(70(93)94)34-44(81)52(84)64(103-71)53(85)45(82)35-74/h30,32,42-49,51-69,74-78,80-82,84-92H,4-29,31,33-40H2,1-3H3,(H,72,79)(H,73,83)(H,93,94)/b32-30+/t42-,43+,44-,45+,46+,47+,48+,49+,51+,52+,53+,54-,55-,56+,57+,58+,59+,60+,61-,62+,63+,64+,65-,66-,67+,68-,69-,71-/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]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](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44262581

Calculated Physicochemical Properties

Heavy Atoms 104
Rings 5
Aromatic Rings 0
Rotatable Bonds 51
Van der Waals Molecular Volume 1458.99
Topological Polar Surface Area 542.06
Hydrogen Bond Donors 20
Hydrogen Bond Acceptors 31
logP 8.54
Molar Refractivity 384.03

Admin

Created at
-
Updated at
26th Jul 2021