Structure Database (LMSD)

Systematic Name
GlcNAcβ1-3Galα1-3(GalNAcβ1-4)Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0506BG06
Formula
C78H143N3O28
Exact Mass
Calculate m/z
1569.985817
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)
WKUHXKLXPKVFKA-FEEYSUMGSA-N
InChi (Click to copy)
InChI=1S/C78H143N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-58(90)81-51(52(89)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-100-76-67(97)66(96)70(56(46-85)104-76)106-78-69(99)73(71(57(47-86)105-78)107-74-59(79-49(3)87)64(94)61(91)53(43-82)101-74)109-77-68(98)72(63(93)55(45-84)103-77)108-75-60(80-50(4)88)65(95)62(92)54(44-83)102-75/h39,41,51-57,59-78,82-86,89,91-99H,5-38,40,42-48H2,1-4H3,(H,79,87)(H,80,88)(H,81,90)/b41-39+/t51-,52+,53+,54+,55+,56+,57+,59+,60+,61-,62+,63-,64+,65+,66+,67+,68+,69+,70+,71-,72-,73+,74-,75-,76+,77+,78-/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]3NC(=O)C)[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]4NC(=O)C)[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
44261681

Calculated Physicochemical Properties

Heavy Atoms 109
Rings 5
Aromatic Rings 0
Rotatable Bonds 57
Van der Waals Molecular Volume 1564.72
Topological Polar Surface Area 493.40
Hydrogen Bond Donors 18
Hydrogen Bond Acceptors 28
logP 12.31
Molar Refractivity 414.85

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Created at
-
Updated at
26th Jul 2021