Structure Database (LMSD)

Systematic Name
GalNAcβ1-3Galα1-3(GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0506AO06
Formula
C78H143N3O28
Exact Mass
Calculate m/z
1569.985817
Sum Composition
Hex(3)-HexNAc(2)-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)
DFTQCYUSPBUELU-LDTDDLIKSA-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(89)81-51(52(88)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)47-100-76-68(97)67(96)71(56(46-85)105-76)107-78-70(99)73(64(93)57(106-78)48-101-74-59(79-49(3)86)65(94)61(90)53(43-82)102-74)109-77-69(98)72(63(92)55(45-84)104-77)108-75-60(80-50(4)87)66(95)62(91)54(44-83)103-75/h39,41,51-57,59-78,82-85,88,90-99H,5-38,40,42-48H2,1-4H3,(H,79,86)(H,80,87)(H,81,89)/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]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]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
44261929

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