LIPID MAPS

Structure Database (LMSD)

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Common Name

GT3(d18:1/22:0)

Systematic Name

NeuAcα2-8NeuAcα2-8NeuAcα2-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0601AL04

Formula

C₈₅H₁₅₀N₄O₃₇

Exact Mass

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1818.997901

Sum Composition

Hex(2)-NeuAc(3)-Cer 40:1;O2

Status

Computationally Generated

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Classification

Reactions

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String Representations

InChiKey (Click to copy)

RCIXMHNSBAIACB-OGBGJVLGSA-N

InChi (Click to copy)

InChI=1S/C85H150N4O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-62(103)89-52(53(98)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)48-117-78-71(109)70(108)73(61(47-94)119-78)120-79-72(110)77(67(105)58(44-91)118-79)126-85(82(115)116)42-56(101)65(88-51(5)97)76(125-85)69(107)60(46-93)122-84(81(113)114)41-55(100)64(87-50(4)96)75(124-84)68(106)59(45-92)121-83(80(111)112)40-54(99)63(86-49(3)95)74(123-83)66(104)57(102)43-90/h36,38,52-61,63-79,90-94,98-102,104-110H,6-35,37,39-48H2,1-5H3,(H,86,95)(H,87,96)(H,88,97)(H,89,103)(H,111,112)(H,113,114)(H,115,116)/b38-36+/t52-,53+,54-,55-,56-,57+,58+,59+,60+,61+,63+,64+,65+,66+,67-,68+,69+,70+,71+,72+,73+,74+,75+,76+,77-,78+,79-,83+,84+,85-/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@]3(O[C@@]([H])([C@H](O)[C@H](O[C@]4(O[C@@]([H])([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)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC