LIPID MAPS

Structure Database (LMSD)

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Systematic Name

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

Synonyms

LM ID

LMSP0601DC01

Formula

C₆₃H₁₁₄N₂O₂₆

Exact Mass

Calculate m/z

1314.76599

Sum Composition

Hex(3)-NeuAc-Cer 34:1;O2

Status

Computationally Generated

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

TUOHBZXVBZCEDF-GKOWJPCXSA-N

InChi (Click to copy)

InChI=1S/C63H114N2O26/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-40(71)39(65-46(74)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)37-84-59-53(80)51(78)55(44(35-68)86-59)88-61-54(81)58(56(45(36-69)87-61)89-60-52(79)50(77)49(76)43(34-67)85-60)91-63(62(82)83)32-41(72)47(64-38(3)70)57(90-63)48(75)42(73)33-66/h28,30,39-45,47-61,66-69,71-73,75-81H,4-27,29,31-37H2,1-3H3,(H,64,70)(H,65,74)(H,82,83)/b30-28+/t39-,40+,41-,42+,43+,44+,45+,47+,48+,49-,50-,51+,52+,53+,54+,55+,56-,57+,58+,59+,60-,61-,63-/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]3O)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC