LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3Galβ1-3GlcNAcβ1-3(GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)

Synonyms

LM ID

LMSP0504BH06

Formula

C₁₀₀H₁₇₉N₅O₄₃

Exact Mass

Calculate m/z

2138.19739

Sum Composition

Hex(4)-HexNAc(4)-Cer 44:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

YHVPWZGSOUSMNG-SYMSYUMFSA-N

InChi (Click to copy)

InChI=1S/C100H179N5O43/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)82(128)87(66(51-112)141-97)143-98-84(130)91(78(124)64(49-110)139-98)147-95-72(104-57(6)116)89(76(122)63(48-109)137-95)145-100-86(132)92(79(125)67(142-100)53-134-93-69(101-54(3)113)80(126)73(119)60(45-106)135-93)148-96-71(103-56(5)115)88(75(121)62(47-108)138-96)144-99-85(131)90(77(123)65(50-111)140-99)146-94-70(102-55(4)114)81(127)74(120)61(46-107)136-94/h41,43,58-67,69-100,106-112,117,119-132H,7-40,42,44-53H2,1-6H3,(H,101,113)(H,102,114)(H,103,115)(H,104,116)(H,105,118)/b43-41+/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](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]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC