LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3GalNAcβ1-3Galα1-3(GalNAcβ1-4Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0506AH08

Formula

C₁₀₀H₁₇₇N₅O₄₃

Exact Mass

Calculate m/z

2136.18174

Sum Composition

Hex(4)-HexNAc(4)-Cer 44:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

QROJFOHQLJRLOC-UKCFUFMXSA-N

InChi (Click to copy)

InChI=1S/C100H177N5O43/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-68(118)105-58(59(117)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)52-133-97-83(129)81(127)89(65(50-111)140-97)145-100-86(132)92(148-99-85(131)91(76(122)63(48-109)138-99)147-96-72(104-57(6)116)90(75(121)62(47-108)137-96)146-95-70(102-55(4)114)79(125)74(120)61(46-107)136-95)77(123)67(142-100)53-134-93-71(103-56(5)115)80(126)87(64(49-110)139-93)144-98-84(130)82(128)88(66(51-112)141-98)143-94-69(101-54(3)113)78(124)73(119)60(45-106)135-94/h21-22,41,43,58-67,69-100,106-112,117,119-132H,7-20,23-40,42,44-53H2,1-6H3,(H,101,113)(H,102,114)(H,103,115)(H,104,116)(H,105,118)/b22-21-,43-41+/t58-,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-/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(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC