LIPID MAPS

Structure Database (LMSD)

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Systematic Name

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

Synonyms

LM ID

LMSP0505EH03

Formula

C₁₀₈H₁₉₀N₆O₅₃

Exact Mass

Calculate m/z

2419.235689

Sum Composition

Hex(5)-HexNAc(5)-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)

JSJXLSNAPCTMAX-CBYPTEGJSA-N

InChi (Click to copy)

InChI=1S/C108H190N6O53/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-68(130)114-56(57(129)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)49-148-104-86(143)85(142)94(66(48-123)158-104)163-107-89(146)97(78(135)62(44-119)154-107)166-102-72(112-54(6)127)84(141)93(65(47-122)156-102)162-108-90(147)98(167-103-73(113-55(7)128)83(140)92(64(46-121)157-103)161-106-88(145)96(77(134)61(43-118)153-106)165-101-70(110-52(4)125)81(138)75(132)59(41-116)151-101)79(136)67(159-108)50-149-99-71(111-53(5)126)82(139)91(63(45-120)155-99)160-105-87(144)95(76(133)60(42-117)152-105)164-100-69(109-51(3)124)80(137)74(131)58(40-115)150-100/h36,38,56-67,69-108,115-123,129,131-147H,8-35,37,39-50H2,1-7H3,(H,109,124)(H,110,125)(H,111,126)(H,112,127)(H,113,128)(H,114,130)/b38-36+/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-,104+,105-,106-,107-,108-/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]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(=O)C)[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@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(=O)C)[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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC