LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcβ1-4(NeuAcα2-3)Galβ1-3GlcNAcβ1-3(Galβ1-3GalNAcβ1-4)Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0601DR01

Formula

C₉₃H₁₆₃N₅O₄₆

Exact Mass

Calculate m/z

2086.056935

Sum Composition

Hex(4)-HexNAc(3)-NeuAc-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)

LQRGMCBEUIKPLG-NCTRNAPESA-N

InChi (Click to copy)

InChI=1S/C93H163N5O46/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-50(111)49(98-60(114)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)44-129-88-74(124)72(122)77(57(41-104)134-88)137-90-75(125)83(78(58(42-105)135-90)138-86-63(96-47(5)109)80(68(118)55(39-102)131-86)140-89-73(123)71(121)67(117)54(38-101)133-89)142-87-64(97-48(6)110)81(69(119)56(40-103)132-87)141-91-76(126)84(79(59(43-106)136-91)139-85-62(95-46(4)108)70(120)66(116)53(37-100)130-85)144-93(92(127)128)35-51(112)61(94-45(3)107)82(143-93)65(115)52(113)36-99/h31,33,49-59,61-91,99-106,111-113,115-126H,7-30,32,34-44H2,1-6H3,(H,94,107)(H,95,108)(H,96,109)(H,97,110)(H,98,114)(H,127,128)/b33-31+/t49-,50+,51-,52+,53+,54+,55+,56+,57+,58+,59+,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-,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](O)[C@H]4O)[C@H]3NC(=O)C)[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]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]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC