LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuGcα2-3Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0601AF01

Formula

C₇₇H₁₃₇N₃O₃₇

Exact Mass

Calculate m/z

1695.893102

Sum Composition

Hex(4)-HexNAc-NeuGc-Cer 34:1;O2

Status

Computationally Generated

Show lipids differing only in stereochemistry/bond geometry

Classification

Biological Context

String Representations

InChiKey (Click to copy)

JLRIZQIIBXCJPP-GPLJUUTQSA-N

InChi (Click to copy)

InChI=1S/C77H137N3O37/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-43(89)42(79-51(92)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)40-106-72-61(100)59(98)65(49(37-85)110-72)112-73-62(101)60(99)66(50(38-86)111-73)113-74-63(102)69(57(96)47(35-83)108-74)115-71-54(78-41(3)88)67(56(95)46(34-82)107-71)114-75-64(103)70(58(97)48(36-84)109-75)117-77(76(104)105)32-44(90)53(80-52(93)39-87)68(116-77)55(94)45(91)33-81/h28,30,42-50,53-75,81-87,89-91,94-103H,4-27,29,31-40H2,1-3H3,(H,78,88)(H,79,92)(H,80,93)(H,104,105)/b30-28+/t42-,43+,44-,45+,46+,47+,48+,49+,50+,53+,54+,55+,56-,57-,58-,59+,60+,61+,62+,63+,64+,65+,66-,67+,68+,69-,70-,71-,72+,73-,74+,75-,77-/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@]6(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C6)C(O)=O)[C@H]5O)[C@H]4NC(=O)C)[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