Structure Database (LMSD)

Systematic Name
Galα1-3(GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0506AP06
Formula
C70H130N2O23
Exact Mass
Calculate m/z
1366.906443
Sum Composition
Hex(3)-HexNAc-Cer 44:1;O2
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galalpha1-3Galbeta1-4Glc- (Isoglobo series) [SP0506]

String Representations

InChiKey (Click to copy)
HEWNINNRCAYNMH-ANKCLSDBSA-N
InChi (Click to copy)
InChI=1S/C70H130N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-54(78)72-48(49(77)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)45-88-68-63(86)61(84)65(52(44-75)92-68)94-70-64(87)66(95-69-62(85)60(83)57(80)51(43-74)91-69)58(81)53(93-70)46-89-67-55(71-47(3)76)59(82)56(79)50(42-73)90-67/h38,40,48-53,55-70,73-75,77,79-87H,4-37,39,41-46H2,1-3H3,(H,71,76)(H,72,78)/b40-38+/t48-,49+,50+,51+,52+,53+,55+,56+,57-,58-,59+,60-,61+,62+,63+,64+,65+,66-,67+,68+,69+,70-/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]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44261937

Calculated Physicochemical Properties

Heavy Atoms 95
Rings 4
Aromatic Rings 0
Rotatable Bonds 53
Van der Waals Molecular Volume 1386.37
Topological Polar Surface Area 403.31
Hydrogen Bond Donors 15
Hydrogen Bond Acceptors 23
logP 12.63
Molar Refractivity 367.57

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Created at
-
Updated at
26th Jul 2021