LIPID MAPS

Structure Database (LMSD)

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Common Name

GT2(d18:1/22:0)

Systematic Name

GalNAcβ1-4(NeuAcα2-8NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0601AO04

Formula

C₉₃H₁₆₃N₅O₄₂

Exact Mass

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2022.077275

Sum Composition

Hex(2)-HexNAc-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)

AGHCRWYXZZSBOZ-LDXJJSAASA-N

InChi (Click to copy)

InChI=1S/C93H163N5O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-66(114)98-55(56(109)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)50-129-86-77(121)76(120)79(64(48-103)131-86)133-87-78(122)84(80(65(49-104)132-87)134-85-70(97-54(6)108)75(119)72(116)61(45-100)130-85)140-93(90(127)128)43-59(112)69(96-53(5)107)83(139-93)74(118)63(47-102)136-92(89(125)126)42-58(111)68(95-52(4)106)82(138-92)73(117)62(46-101)135-91(88(123)124)41-57(110)67(94-51(3)105)81(137-91)71(115)60(113)44-99/h37,39,55-65,67-87,99-104,109-113,115-122H,7-36,38,40-50H2,1-6H3,(H,94,105)(H,95,106)(H,96,107)(H,97,108)(H,98,114)(H,123,124)(H,125,126)(H,127,128)/b39-37+/t55-,56+,57-,58-,59-,60+,61+,62+,63+,64+,65+,67+,68+,69+,70+,71+,72-,73+,74+,75+,76+,77+,78+,79+,80-,81+,82+,83+,84+,85-,86+,87-,91+,92+,93-/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]([C@@H]([C@@H]([C@H]3NC(C)=O)O)O)CO)[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