LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3GalNAcβ1-3Galα1-3(GalNAcβ1-4Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0506AH03

Formula

C₉₄H₁₆₇N₅O₄₃

Exact Mass

Calculate m/z

2054.10349

Sum Composition

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

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

RSZTYQFXONQPMJ-OJTWBVOQSA-N

InChi (Click to copy)

InChI=1S/C94H167N5O43/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-62(112)99-52(53(111)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)46-127-91-77(123)75(121)83(59(44-105)134-91)139-94-80(126)86(142-93-79(125)85(70(116)57(42-103)132-93)141-90-66(98-51(6)110)84(69(115)56(41-102)131-90)140-89-64(96-49(4)108)73(119)68(114)55(40-101)130-89)71(117)61(136-94)47-128-87-65(97-50(5)109)74(120)81(58(43-104)133-87)138-92-78(124)76(122)82(60(45-106)135-92)137-88-63(95-48(3)107)72(118)67(113)54(39-100)129-88/h35,37,52-61,63-94,100-106,111,113-126H,7-34,36,38-47H2,1-6H3,(H,95,107)(H,96,108)(H,97,109)(H,98,110)(H,99,112)/b37-35+/t52-,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+,94-/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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H](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]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H]4NC(=O)C)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC