LIPID MAPS

Structure Database (LMSD)

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Common Name

globo-Lex-9(d18:1/16:0)

Systematic Name

Galβ1-4(Fucα1-3)GlcNAcβ1-6(Galβ1-3)GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0502AH01

Formula

C₈₆H₁₅₃N₃O₄₂

Exact Mass

Calculate m/z

1899.992877

Sum Composition

Hex(5)-HexNAc(2)-Fuc-Cer 34:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Classification

Reactions

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String Representations

InChiKey (Click to copy)

NWJDCESUMCMLBH-JJOJSDHUSA-N

InChi (Click to copy)

InChI=1S/C86H153N3O42/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-46(98)45(89-54(99)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)40-116-81-70(113)65(108)73(50(37-93)123-81)126-85-71(114)66(109)74(51(38-94)124-85)127-86-72(115)78(60(103)49(36-92)121-86)131-80-55(87-43(4)96)76(129-84-69(112)64(107)59(102)48(35-91)120-84)61(104)53(125-80)41-117-79-56(88-44(5)97)77(130-82-67(110)62(105)57(100)42(3)118-82)75(52(39-95)122-79)128-83-68(111)63(106)58(101)47(34-90)119-83/h30,32,42,45-53,55-86,90-95,98,100-115H,6-29,31,33-41H2,1-5H3,(H,87,96)(H,88,97)(H,89,99)/b32-30+/t42-,45+,46-,47-,48-,49-,50-,51-,52-,53-,55-,56-,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-/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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC