Structure Database (LMSD)

Common Name
KDN-GM1(d18:1/22:0)
Systematic Name
Galβ1-3GalNAcβ1-4(KDNα2-3)Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0601DF04
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)
KPCOFHDMDHYLCK-PORALOFVSA-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)44-99-71-63(95)61(93)65(52(42-81)102-71)104-73-64(96)69(108-75(74(97)98)38-48(85)56(88)68(107-75)57(89)49(86)39-78)66(53(43-82)103-73)105-70-55(76-45(3)83)67(59(91)51(41-80)100-70)106-72-62(94)60(92)58(90)50(40-79)101-72/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]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44262599

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