Structure Database (LMSD)

Systematic Name
NeuAcα2-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0601AH08
Formula
C81H145N3O31
Exact Mass
Calculate m/z
1655.986212
Sum Composition
Hex(3)-HexNAc-NeuAc-Cer 44:2;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)
ZFFVVRJCAANFAR-LMLAPTLJSA-N
InChi (Click to copy)
InChI=1S/C81H145N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(95)84-52(53(92)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-106-77-68(101)66(99)71(58(47-88)109-77)111-78-69(102)67(100)72(59(48-89)110-78)112-79-70(103)75(65(98)57(46-87)108-79)113-76-62(83-51(4)91)74(64(97)56(45-86)107-76)115-81(80(104)105)43-54(93)61(82-50(3)90)73(114-81)63(96)55(94)44-85/h19-20,39,41,52-59,61-79,85-89,92-94,96-103H,5-18,21-38,40,42-49H2,1-4H3,(H,82,90)(H,83,91)(H,84,95)(H,104,105)/b20-19-,41-39+/t52-,53+,54-,55+,56+,57+,58+,59+,61+,62+,63+,64-,65-,66+,67+,68+,69+,70+,71+,72-,73+,74+,75-,76-,77+,78-,79+,81-/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]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]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44262027

Calculated Physicochemical Properties

Heavy Atoms 115
Rings 5
Aromatic Rings 0
Rotatable Bonds 59
Van der Waals Molecular Volume 1637.71
Topological Polar Surface Area 550.93
Hydrogen Bond Donors 20
Hydrogen Bond Acceptors 31
logP 11.58
Molar Refractivity 432.47

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Created at
-
Updated at
26th Jul 2021