LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0505BO01

Formula

C₉₄H₁₆₆N₄O₄₈

Exact Mass

Calculate m/z

2119.067166

Sum Composition

Hex(6)-HexNAc(3)-Cer 34:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Classification

String Representations

InChiKey (Click to copy)

LGMPROXFNWGWSD-NVXOONIHSA-N

InChi (Click to copy)

InChI=1S/C94H166N4O48/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-48(110)47(98-58(111)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)42-129-89-75(125)72(122)82(56(41-106)138-89)143-93-76(126)83(64(114)51(36-101)134-93)144-87-61(97-46(5)109)69(119)81(55(40-105)137-87)142-94-78(128)85(145-88-60(96-45(4)108)68(118)80(54(39-104)136-88)140-90-73(123)70(120)62(112)49(34-99)131-90)66(116)57(139-94)43-130-86-59(95-44(3)107)67(117)79(53(38-103)135-86)141-92-77(127)84(65(115)52(37-102)133-92)146-91-74(124)71(121)63(113)50(35-100)132-91/h30,32,47-57,59-94,99-106,110,112-128H,6-29,31,33-43H2,1-5H3,(H,95,107)(H,96,108)(H,97,109)(H,98,111)/b32-30+/t47-,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,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-,91+,92-,93-,94-/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]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](O)[C@H]7O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[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]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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC