Structure Database (LMSD)

Systematic Name
Galα1-3(NeuAcα2-3Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0601GS06
Formula
C87H157N3O36
Exact Mass
Calculate m/z
1820.054687
Sum Composition
Hex(4)-HexNAc-NeuAc-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]
Acidic glycosphingolipids [SP06]
Gangliosides [SP0601]

String Representations

InChiKey (Click to copy)
CCNWQHVWEUVJCY-ZTSIHBOQSA-N
InChi (Click to copy)
InChI=1S/C87H157N3O36/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-62(101)90-53(54(98)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-115-82-73(110)71(108)77(60(48-95)120-82)123-84-74(111)79(124-83-72(109)70(107)66(103)57(45-92)117-83)68(105)61(121-84)50-116-81-64(89-52(4)97)69(106)76(59(47-94)119-81)122-85-75(112)80(67(104)58(46-93)118-85)126-87(86(113)114)43-55(99)63(88-51(3)96)78(125-87)65(102)56(100)44-91/h39,41,53-61,63-85,91-95,98-100,102-112H,5-38,40,42-50H2,1-4H3,(H,88,96)(H,89,97)(H,90,101)(H,113,114)/b41-39+/t53-,54+,55-,56+,57+,58+,59+,60+,61+,63+,64+,65+,66-,67-,68-,69+,70-,71+,72+,73+,74+,75+,76+,77+,78+,79-,80-,81+,82+,83+,84-,85-,87-/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]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)[C@H]4O)[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
44263265

Calculated Physicochemical Properties

Heavy Atoms 126
Rings 6
Aromatic Rings 0
Rotatable Bonds 63
Van der Waals Molecular Volume 1775.74
Topological Polar Surface Area 632.15
Hydrogen Bond Donors 23
Hydrogen Bond Acceptors 36
logP 11.35
Molar Refractivity 468.25

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Created at
-
Updated at
26th Jul 2021