Structure Database (LMSD)

Systematic Name
KDNα2-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0601GE04
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)
HLAJBQQMKZQOKI-HTKHMMFDSA-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(87)77-46(47(84)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)44-99-71-62(94)61(93)66(53(43-82)103-71)105-72-63(95)67(58(90)50(40-79)100-72)106-70-55(76-45(3)83)60(92)65(52(42-81)102-70)104-73-64(96)69(59(91)51(41-80)101-73)108-75(74(97)98)38-48(85)56(88)68(107-75)57(89)49(86)39-78/h34,36,46-53,55-73,78-82,84-86,88-96H,4-33,35,37-44H2,1-3H3,(H,76,83)(H,77,87)(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@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](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
44263167

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