LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0601FR02

Formula

C₁₀₇H₁₈₇N₅O₅₆

Exact Mass

Calculate m/z

2438.193887

Sum Composition

Hex(6)-HexNAc(3)-NeuAc-Cer 36:1;O2

Status

Computationally Generated

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

BYIRBWLHYIFTBW-UVPOMRBTSA-N

InChi (Click to copy)

InChI=1S/C107H187N5O56/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-66(129)112-53(54(126)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)47-149-100-83(142)81(140)91(64(46-121)158-100)163-103-84(143)93(73(132)58(40-115)153-103)164-98-69(110-51(5)124)78(137)89(62(44-119)156-98)161-104-86(145)95(76(135)65(159-104)48-150-97-68(109-50(4)123)77(136)88(61(43-118)155-97)160-102-85(144)94(74(133)59(41-116)152-102)166-101-82(141)80(139)72(131)57(39-114)151-101)165-99-70(111-52(6)125)79(138)90(63(45-120)157-99)162-105-87(146)96(75(134)60(42-117)154-105)168-107(106(147)148)37-55(127)67(108-49(3)122)92(167-107)71(130)56(128)38-113/h33,35,53-65,67-105,113-121,126-128,130-146H,7-32,34,36-48H2,1-6H3,(H,108,122)(H,109,123)(H,110,124)(H,111,125)(H,112,129)(H,147,148)/b35-33+/t53-,54+,55-,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,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-,95-,96-,97+,98-,99-,100+,101+,102-,103-,104-,105-,107-/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]7O)[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@]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]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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC