LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))

Synonyms

LM ID

LMSP0505BE07

Formula

C₉₆H₁₇₀N₄O₄₃

Exact Mass

Calculate m/z

2067.123891

Sum Composition

Hex(5)-HexNAc(3)-Cer 42:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

BBCOPFBERITEQV-KIYDTGLFSA-N

InChi (Click to copy)

InChI=1S/C96H170N4O43/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-64(113)100-54(55(112)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)50-128-92-78(124)76(122)85(63(49-108)136-92)140-96-81(127)88(71(117)59(45-104)132-96)143-91-67(99-53(5)111)74(120)84(62(48-107)135-91)139-95-80(126)87(70(116)58(44-103)131-95)142-90-66(98-52(4)110)73(119)83(61(47-106)134-90)138-94-79(125)86(69(115)57(43-102)130-94)141-89-65(97-51(3)109)72(118)82(60(46-105)133-89)137-93-77(123)75(121)68(114)56(42-101)129-93/h20-21,38,40,54-63,65-96,101-108,112,114-127H,6-19,22-37,39,41-50H2,1-5H3,(H,97,109)(H,98,110)(H,99,111)(H,100,113)/b21-20-,40-38+/t54-,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-/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](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@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7NC(=O)C)[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(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC