LIPID MAPS

Structure Database (LMSD)

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Common Name

globo-Lex-9(d18:1/20:0)

Systematic Name

Galβ1-4(Fucα1-3)GlcNAcβ1-6(Galβ1-3)GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0502AH03

Formula

C₉₀H₁₆₁N₃O₄₂

Exact Mass

Calculate m/z

1956.055477

Sum Composition

Hex(5)-HexNAc(2)-Fuc-Cer 38:1;O2

Status

Active (generated by computational methods)

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Classification

Reactions

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String Representations

InChiKey (Click to copy)

FQLQVTMINQJDFT-KWCIMESLSA-N

InChi (Click to copy)

InChI=1S/C90H161N3O42/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-58(103)93-49(50(102)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)44-120-85-74(117)69(112)77(54(41-97)127-85)130-89-75(118)70(113)78(55(42-98)128-89)131-90-76(119)82(64(107)53(40-96)125-90)135-84-59(91-47(4)100)80(133-88-73(116)68(111)63(106)52(39-95)124-88)65(108)57(129-84)45-121-83-60(92-48(5)101)81(134-86-71(114)66(109)61(104)46(3)122-86)79(56(43-99)126-83)132-87-72(115)67(110)62(105)51(38-94)123-87/h34,36,46,49-57,59-90,94-99,102,104-119H,6-33,35,37-45H2,1-5H3,(H,91,100)(H,92,101)(H,93,103)/b36-34+/t46-,49+,50-,51-,52-,53-,54-,55-,56-,57-,59-,60-,61-,62+,63+,64+,65+,66-,67+,68+,69-,70-,71+,72-,73-,74-,75-,76-,77-,78+,79-,80-,81-,82+,83-,84+,85-,86-,87+,88+,89+,90-/m1/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](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(=O)C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC