LIPID MAPS

Structure Database (LMSD)

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Common Name

GT3(d18:1/16:0)

Systematic Name

NeuAcα2-8NeuAcα2-8NeuAcα2-3Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0601AL01

Formula

C₇₉H₁₃₈N₄O₃₇

Exact Mass

Calculate m/z

1734.904001

Sum Composition

Hex(2)-NeuAc(3)-Cer 34:1;O2

Status

Active (generated by computational methods)

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Classification

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String Representations

InChiKey (Click to copy)

PAPKCVKEZBFVFL-RXVPWHKUSA-N

InChi (Click to copy)

InChI=1S/C79H138N4O37/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-47(92)46(83-56(97)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)42-111-72-65(103)64(102)67(55(41-88)113-72)114-73-66(104)71(61(99)52(38-85)112-73)120-79(76(109)110)36-50(95)59(82-45(5)91)70(119-79)63(101)54(40-87)116-78(75(107)108)35-49(94)58(81-44(4)90)69(118-78)62(100)53(39-86)115-77(74(105)106)34-48(93)57(80-43(3)89)68(117-77)60(98)51(96)37-84/h30,32,46-55,57-73,84-88,92-96,98-104H,6-29,31,33-42H2,1-5H3,(H,80,89)(H,81,90)(H,82,91)(H,83,97)(H,105,106)(H,107,108)(H,109,110)/b32-30+/t46-,47+,48-,49-,50-,51+,52+,53+,54+,55+,57+,58+,59+,60+,61-,62+,63+,64+,65+,66+,67+,68+,69+,70+,71-,72+,73-,77+,78+,79-/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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC