LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Systematic Name

Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0601BR03

Formula

C₉₅H₁₆₈N₄O₄₅

Exact Mass

Calculate m/z

2085.098071

Sum Composition

Hex(4)-HexNAc(2)-Fuc-NeuAc-Cer 38:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Classification

String Representations

InChiKey (Click to copy)

ZVXRJWXQYSGGAN-SJIBPHSHSA-N

InChi (Click to copy)

InChI=1S/C95H168N4O45/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-62(113)99-52(53(110)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)47-129-89-76(124)73(121)79(59(44-104)135-89)137-93-78(126)86(144-95(94(127)128)39-54(111)63(96-49(4)107)83(143-95)67(115)55(112)40-100)81(61(46-106)136-93)138-87-64(97-50(5)108)82(69(117)57(42-102)131-87)140-92-77(125)85(70(118)58(43-103)133-92)142-88-65(98-51(6)109)84(141-90-74(122)71(119)66(114)48(3)130-90)80(60(45-105)134-88)139-91-75(123)72(120)68(116)56(41-101)132-91/h35,37,48,52-61,63-93,100-106,110-112,114-126H,7-34,36,38-47H2,1-6H3,(H,96,107)(H,97,108)(H,98,109)(H,99,113)(H,127,128)/b37-35+/t48-,52+,53-,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+,86-,87+,88+,89-,90-,91+,92+,93+,95+/m1/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@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC