Structure Database (LMSD)

Systematic Name
KDNα2-3Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0601DH05
Formula
C63H117NO21
Exact Mass
Calculate m/z
1223.811814
Sum Composition
Hex(2)-KDN-Cer 42:1;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)
FMCOVBMOIIIXLX-RXHBXBEVSA-N
InChi (Click to copy)
InChI=1S/C63H117NO21/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-50(71)64-44(45(68)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)43-80-60-55(76)54(75)57(49(42-67)82-60)83-61-56(77)59(53(74)48(41-66)81-61)85-63(62(78)79)39-46(69)51(72)58(84-63)52(73)47(70)40-65/h35,37,44-49,51-61,65-70,72-77H,3-34,36,38-43H2,1-2H3,(H,64,71)(H,78,79)/b37-35+/t44-,45+,46-,47+,48+,49+,51+,52+,53-,54+,55+,56+,57+,58+,59-,60+,61-,63-/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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44262616

Calculated Physicochemical Properties

Heavy Atoms 85
Rings 3
Aromatic Rings 0
Rotatable Bonds 50
Van der Waals Molecular Volume 1249.05
Topological Polar Surface Area 370.75
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 21
logP 11.66
Molar Refractivity 328.77

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Created at
-
Updated at
26th Jul 2021