LIPID MAPS

Systematic Name

NeuAcα2-6Galβ1-4GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0601ER04

Formula

C₁₀₅H₁₈₅N₅O₅₁

Exact Mass

Calculate m/z

2332.20366

Sum Composition

Hex(5)-HexNAc(3)-NeuAc-Cer 40:1;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)

AUVLJGOWDJMUEG-YKWVUQMNSA-N

InChi (Click to copy)

InChI=1S/C105H185N5O51/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-68(125)110-56(57(122)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)49-144-99-86(139)83(136)92(65(48-117)152-99)158-102-87(140)94(76(129)61(44-113)148-102)159-97-72(109-55(6)121)80(133)91(64(47-116)151-97)157-103-88(141)95(77(130)66(153-103)50-145-96-70(107-53(4)119)78(131)89(62(45-114)149-96)155-100-84(137)81(134)74(127)60(43-112)147-100)160-98-71(108-54(5)120)79(132)90(63(46-115)150-98)156-101-85(138)82(135)75(128)67(154-101)51-146-105(104(142)143)41-58(123)69(106-52(3)118)93(161-105)73(126)59(124)42-111/h37,39,56-67,69-103,111-117,122-124,126-141H,7-36,38,40-51H2,1-6H3,(H,106,118)(H,107,119)(H,108,120)(H,109,121)(H,110,125)(H,142,143)/b39-37+/t56-,57+,58-,59+,60+,61+,62+,63+,64+,65+,66+,67+,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+,94-,95-,96+,97-,98-,99+,100-,101-,102-,103-,105+/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](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[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]5NC(=O)C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO[C@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C7)C(O)=O)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC