Structure Database (LMSD)

Systematic Name
KDNα2-3Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0601DH03
Formula
C59H109NO21
Exact Mass
Calculate m/z
1167.749214
Sum Composition
Hex(2)-KDN-Cer 38:1;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)
XUVFZFXNLDTBQN-IJRXSXLJSA-N
InChi (Click to copy)
InChI=1S/C59H109NO21/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-46(67)60-40(41(64)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)39-76-56-51(72)50(71)53(45(38-63)78-56)79-57-52(73)55(49(70)44(37-62)77-57)81-59(58(74)75)35-42(65)47(68)54(80-59)48(69)43(66)36-61/h31,33,40-45,47-57,61-66,68-73H,3-30,32,34-39H2,1-2H3,(H,60,67)(H,74,75)/b33-31+/t40-,41+,42-,43+,44+,45+,47+,48+,49-,50+,51+,52+,53+,54+,55-,56+,57-,59-/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@]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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44262614

Calculated Physicochemical Properties

Heavy Atoms 81
Rings 3
Aromatic Rings 0
Rotatable Bonds 46
Van der Waals Molecular Volume 1179.85
Topological Polar Surface Area 370.75
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 21
logP 10.10
Molar Refractivity 310.30

Admin

Created at
-
Updated at
26th Jul 2021