LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcβ1-3Galα1-3Galα1-3Galα1-3Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0502AZ01

Formula

C₉₀H₁₆₀N₂O₄₈

Exact Mass

Calculate m/z

2037.014068

Sum Composition

Hex(8)-HexNAc-Cer 34:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

RNWSBWWXMPFQSJ-VJOWQYDXSA-N

InChi (Click to copy)

InChI=1S/C90H160N2O48/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-44(103)43(92-54(104)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)41-123-83-66(115)64(113)74(52(39-100)131-83)133-84-67(116)65(114)75(53(40-101)132-84)134-85-69(118)77(58(107)47(34-95)125-85)136-87-71(120)79(60(109)49(36-97)127-87)138-89-73(122)81(62(111)51(38-99)129-89)140-90-72(121)80(61(110)50(37-98)130-90)139-88-70(119)78(59(108)48(35-96)128-88)137-86-68(117)76(57(106)46(33-94)126-86)135-82-55(91-42(3)102)63(112)56(105)45(32-93)124-82/h28,30,43-53,55-90,93-101,103,105-122H,4-27,29,31-41H2,1-3H3,(H,91,102)(H,92,104)/b30-28+/t43-,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,55+,56-,57-,58-,59-,60-,61-,62-,63+,64+,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+/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](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]8O[C@H](CO)[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9NC(=O)C)[C@H]8O)[C@H]7O)[C@H]6O)[C@H]5O)[C@H]4O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC