LIPID MAPS

Structure Database (LMSD)

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Common Name

sialyl-lactotetraosylceramide(d18:1/26:1(17Z))

Systematic Name

NeuAcα2-3Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0601DK08

Formula

C₈₁H₁₄₅N₃O₃₁

Exact Mass

Calculate m/z

1655.986212

Sum Composition

Hex(3)-HexNAc-NeuAc-Cer 44:2;O2

Status

Active (generated by computational methods)

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Classification

Reactions

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String Representations

InChiKey (Click to copy)

CWGZWHGEGLLDDF-RBWWUWCISA-N

InChi (Click to copy)

InChI=1S/C81H145N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(95)84-52(53(92)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-106-77-68(101)67(100)71(59(48-89)110-77)111-78-69(102)74(65(98)57(46-87)108-78)113-76-62(83-51(4)91)72(64(97)56(45-86)107-76)112-79-70(103)75(66(99)58(47-88)109-79)115-81(80(104)105)43-54(93)61(82-50(3)90)73(114-81)63(96)55(94)44-85/h19-20,39,41,52-59,61-79,85-89,92-94,96-103H,5-18,21-38,40,42-49H2,1-4H3,(H,82,90)(H,83,91)(H,84,95)(H,104,105)/b20-19-,41-39+/t52-,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-,81-/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](O[C@@H]4O[C@H](CO)[C@H](O)[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/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC