LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-3(GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0504BF03

Formula

C₁₀₀H₁₇₇N₅O₄₇

Exact Mass

Calculate m/z

2200.1614

Sum Composition

Hex(4)-HexNAc(4)-Fuc-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)

BOKXQJZKXXVGJG-JBTBKVLDSA-N

InChi (Click to copy)

InChI=1S/C100H177N5O47/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-64(118)105-54(55(117)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)47-135-96-82(132)80(130)85(62(46-112)144-96)146-98-83(133)88(74(124)60(44-110)142-98)149-94-67(103-52(6)115)86(72(122)58(42-108)140-94)147-99-84(134)89(76(126)63(145-99)48-136-92-65(101-50(4)113)77(127)70(120)56(40-106)138-92)150-95-68(104-53(7)116)87(73(123)59(43-109)141-95)148-100-91(152-97-81(131)79(129)69(119)49(3)137-97)90(75(125)61(45-111)143-100)151-93-66(102-51(5)114)78(128)71(121)57(41-107)139-93/h36,38,49,54-63,65-100,106-112,117,119-134H,8-35,37,39-48H2,1-7H3,(H,101,113)(H,102,114)(H,103,115)(H,104,116)(H,105,118)/b38-36+/t49-,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+/m1/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]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]6O[C@H](C)[C@@H](O)[C@@H](O)[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