LIPID MAPS

Structure Database (LMSD)

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Common Name

globo-Lex-9(d18:1/18:0)

Systematic Name

Galβ1-4(Fucα1-3)GlcNAcβ1-6(Galβ1-3)GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0502AH02

Formula

C₈₈H₁₅₇N₃O₄₂

Exact Mass

Calculate m/z

1928.024177

Sum Composition

Hex(5)-HexNAc(2)-Fuc-Cer 36:1;O2

Status

Active (generated by computational methods)

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Classification

Reactions

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String Representations

InChiKey (Click to copy)

ZMRCDRUQFHZLAO-KDVAGPJXSA-N

InChi (Click to copy)

InChI=1S/C88H157N3O42/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-56(101)91-47(48(100)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)42-118-83-72(115)67(110)75(52(39-95)125-83)128-87-73(116)68(111)76(53(40-96)126-87)129-88-74(117)80(62(105)51(38-94)123-88)133-82-57(89-45(4)98)78(131-86-71(114)66(109)61(104)50(37-93)122-86)63(106)55(127-82)43-119-81-58(90-46(5)99)79(132-84-69(112)64(107)59(102)44(3)120-84)77(54(41-97)124-81)130-85-70(113)65(108)60(103)49(36-92)121-85/h32,34,44,47-55,57-88,92-97,100,102-117H,6-31,33,35-43H2,1-5H3,(H,89,98)(H,90,99)(H,91,101)/b34-32+/t44-,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-,79-,80+,81-,82+,83-,84-,85+,86+,87+,88-/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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC