LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuGcα2-8NeuGcα2-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))

Synonyms

LM ID

LMSP0601FG07

Formula

C₉₀H₁₅₈N₄O₄₁

Exact Mass

Calculate m/z

1951.040161

Sum Composition

Hex(3)-HexNAc-NeuGc(2)-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)

AUJFBXWTYXKLCO-IQBIUCONSA-N

InChi (Click to copy)

InChI=1S/C90H158N4O41/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-62(108)92-52(53(104)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)50-124-84-74(117)73(116)78(61(47-100)128-84)130-85-75(118)81(69(112)57(43-96)125-85)131-83-67(91-51(3)103)72(115)77(60(46-99)127-83)129-86-76(119)82(70(113)58(44-97)126-86)135-90(88(122)123)41-55(106)66(94-64(110)49-102)80(134-90)71(114)59(45-98)132-89(87(120)121)40-54(105)65(93-63(109)48-101)79(133-89)68(111)56(107)42-95/h18-19,36,38,52-61,65-86,95-102,104-107,111-119H,4-17,20-35,37,39-50H2,1-3H3,(H,91,103)(H,92,108)(H,93,109)(H,94,110)(H,120,121)(H,122,123)/b19-18-,38-36+/t52-,53+,54-,55-,56+,57+,58+,59+,60+,61+,65+,66+,67+,68+,69-,70-,71+,72+,73+,74+,75+,76+,77-,78+,79+,80+,81-,82-,83-,84+,85-,86-,89+,90-/m0/s1

SMILES (Click to copy)

[C@](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O[C@H]1[C@H](NC(C)=O)[C@@H](O)[C@H]([C@@H](CO)O1)O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@]1(C(=O)O)C[C@@H]([C@H]([C@]([C@@H]([C@@H](CO)O[C@]2(C(=O)O)C[C@@H]([C@H]([C@]([C@@H]([C@@H](CO)O)O)(O2)[H])NC(CO)=O)O)O)(O1)[H])NC(CO)=O)O)O)CO)O)O)O)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC