LIPID MAPS

Structure Database (LMSD)

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Systematic Name

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

Synonyms

LM ID

LMSP0504BI03

Formula

C₁₀₀H₁₇₇N₅O₄₈

Exact Mass

Calculate m/z

2216.156315

Sum Composition

Hex(5)-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)

MWDQSXNMJPDHSN-ZZVLTUKISA-N

InChi (Click to copy)

InChI=1S/C100H177N5O48/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-64(119)105-53(54(118)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)47-136-96-81(132)79(130)85(62(46-113)145-96)147-98-82(133)90(75(126)60(44-111)143-98)152-94-68(104-52(6)117)88(73(124)59(43-110)140-94)150-100-84(135)91(76(127)63(146-100)48-137-92-66(102-50(4)115)86(71(122)57(41-108)138-92)148-97-80(131)78(129)70(121)56(40-107)142-97)153-95-67(103-51(5)116)87(72(123)58(42-109)141-95)149-99-83(134)89(74(125)61(45-112)144-99)151-93-65(101-49(3)114)77(128)69(120)55(39-106)139-93/h35,37,53-63,65-100,106-113,118,120-135H,7-34,36,38-48H2,1-6H3,(H,101,114)(H,102,115)(H,103,116)(H,104,117)(H,105,119)/b37-35+/t53-,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,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-,95-,96+,97-,98-,99-,100-/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](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5NC(=O)C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[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]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC