LIPID MAPS

Structure Database (LMSD)

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Common Name

GD1b(d18:1/16:0)

Systematic Name

Galβ1-3GalNAcβ1-4(NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0601AQ01

Formula

C₈₂H₁₄₄N₄O₃₉

Exact Mass

Calculate m/z

1808.940781

Sum Composition

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

Status

Active (generated by computational methods)

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Classification

Reactions

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String Representations

InChiKey (Click to copy)

UKYPRIMKOUDODP-VWHVVOLDSA-N

InChi (Click to copy)

InChI=1S/C82H144N4O39/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-47(96)46(86-56(100)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)42-114-76-67(108)65(106)69(54(40-91)117-76)119-78-68(109)74(70(55(41-92)118-78)120-75-59(85-45(5)95)71(62(103)52(38-89)115-75)121-77-66(107)64(105)61(102)51(37-88)116-77)125-82(80(112)113)35-49(98)58(84-44(4)94)73(124-82)63(104)53(39-90)122-81(79(110)111)34-48(97)57(83-43(3)93)72(123-81)60(101)50(99)36-87/h30,32,46-55,57-78,87-92,96-99,101-109H,6-29,31,33-42H2,1-5H3,(H,83,93)(H,84,94)(H,85,95)(H,86,100)(H,110,111)(H,112,113)/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+,74+,75-,76+,77-,78-,81+,82-/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[C@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O3)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)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