LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-3GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))

Synonyms

LM ID

LMSP0601EL07

Formula

C₉₃H₁₆₄N₄O₄₁

Exact Mass

Calculate m/z

1993.087111

Sum Composition

Hex(4)-HexNAc(2)-NeuAc-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)

QHQLDJUUWSGUPF-OISZXWORSA-N

InChi (Click to copy)

InChI=1S/C93H164N4O41/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)50-125-88-75(119)74(118)80(63(49-104)131-88)133-90-76(120)83(70(114)59(45-100)128-90)135-86-66(95-52(4)106)73(117)79(62(48-103)130-86)132-89-77(121)84(71(115)60(46-101)127-89)136-87-67(96-53(5)107)81(69(113)58(44-99)126-87)134-91-78(122)85(72(116)61(47-102)129-91)138-93(92(123)124)42-56(109)65(94-51(3)105)82(137-93)68(112)57(110)43-98/h20-21,38,40,54-63,65-91,98-104,108-110,112-122H,6-19,22-37,39,41-50H2,1-5H3,(H,94,105)(H,95,106)(H,96,107)(H,97,111)(H,123,124)/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-,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](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](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C7)C(O)=O)[C@H]6O)[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