LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0601BB05

Formula

C₉₃H₁₆₆N₄O₄₁

Exact Mass

Calculate m/z

1995.102761

Sum Composition

Hex(4)-HexNAc(2)-NeuAc-Cer 42:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

TVYWPBNVRORCJV-ZOJSCGJFSA-N

InChi (Click to copy)

InChI=1S/C93H166N4O41/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-64(111)97-54(55(108)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)50-125-88-76(120)73(117)80(61(47-102)129-88)133-90-77(121)74(118)79(62(48-103)130-90)132-86-66(95-52(4)106)83(71(115)59(45-100)126-86)136-91-78(122)85(138-93(92(123)124)42-56(109)65(94-51(3)105)84(137-93)68(112)57(110)43-98)81(63(49-104)131-91)134-87-67(96-53(5)107)82(70(114)60(46-101)127-87)135-89-75(119)72(116)69(113)58(44-99)128-89/h38,40,54-63,65-91,98-104,108-110,112-122H,6-37,39,41-50H2,1-5H3,(H,94,105)(H,95,106)(H,96,107)(H,97,111)(H,123,124)/b40-38+/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-,93-/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]3O[C@H](CO)[C@H](O)[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]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5NC(=O)C)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC