Structure Database (LMSD)

Systematic Name
KDNα2-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0601GE03
Formula
C73H132N2O31
Exact Mass
Calculate m/z
1532.881413
Sum Composition
Hex(3)-HexNAc-KDN-Cer 38:1;O2
Status
Computationally Generated
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)
MNIHKBZPOJYZAB-OOKYQGQSSA-N
InChi (Click to copy)
InChI=1S/C73H132N2O31/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-52(85)75-44(45(82)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)42-97-69-60(92)59(91)64(51(41-80)101-69)103-70-61(93)65(56(88)48(38-77)98-70)104-68-53(74-43(3)81)58(90)63(50(40-79)100-68)102-71-62(94)67(57(89)49(39-78)99-71)106-73(72(95)96)36-46(83)54(86)66(105-73)55(87)47(84)37-76/h32,34,44-51,53-71,76-80,82-84,86-94H,4-31,33,35-42H2,1-3H3,(H,74,81)(H,75,85)(H,95,96)/b34-32+/t44-,45+,46-,47+,48+,49+,50+,51+,53+,54+,55+,56-,57-,58+,59+,60+,61+,62+,63+,64+,65-,66+,67-,68-,69+,70-,71-,73-/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44263166

Calculated Physicochemical Properties

Heavy Atoms 106
Rings 5
Aromatic Rings 0
Rotatable Bonds 53
Van der Waals Molecular Volume 1493.59
Topological Polar Surface Area 542.06
Hydrogen Bond Donors 20
Hydrogen Bond Acceptors 31
logP 9.32
Molar Refractivity 393.26

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Created at
-
Updated at
26th Jul 2021