Structure Database (LMSD)

Common Name
KDN-(2-6)-neolactotetraosylceramide/sialyl-(2-6)-paragloboside(d18:1/22:0)
Systematic Name
KDNα2-6Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0601GG04
Formula
C75H136N2O31
Exact Mass
Calculate m/z
1560.912713
Sum Composition
Hex(3)-HexNAc-KDN-Cer 40:1;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)
KKZPPEVYMZJHML-QQZJFSFSSA-N
InChi (Click to copy)
InChI=1S/C75H136N2O31/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-54(86)77-46(47(83)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)43-99-71-64(95)62(93)67(52(42-81)103-71)106-73-65(96)68(59(90)50(40-79)101-73)107-70-55(76-45(3)82)60(91)66(51(41-80)102-70)105-72-63(94)61(92)58(89)53(104-72)44-100-75(74(97)98)38-48(84)56(87)69(108-75)57(88)49(85)39-78/h34,36,46-53,55-73,78-81,83-85,87-96H,4-33,35,37-44H2,1-3H3,(H,76,82)(H,77,86)(H,97,98)/b36-34+/t46-,47+,48-,49+,50+,51+,52+,53+,55+,56+,57+,58-,59-,60+,61-,62+,63+,64+,65+,66+,67+,68-,69+,70-,71+,72-,73-,75+/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]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](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44263183

Calculated Physicochemical Properties

Heavy Atoms 108
Rings 5
Aromatic Rings 0
Rotatable Bonds 55
Van der Waals Molecular Volume 1528.19
Topological Polar Surface Area 542.06
Hydrogen Bond Donors 20
Hydrogen Bond Acceptors 31
logP 10.10
Molar Refractivity 402.50

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Created at
-
Updated at
26th Jul 2021