LIPID MAPS

Structure Database (LMSD)

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Common Name

globo-Lex-9(d18:1/24:0)

Systematic Name

Galβ1-4(Fucα1-3)GlcNAcβ1-6(Galβ1-3)GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0502AH05

Formula

C₉₄H₁₆₉N₃O₄₂

Exact Mass

Calculate m/z

2012.118077

Sum Composition

Hex(5)-HexNAc(2)-Fuc-Cer 42:1;O2

Status

Active (generated by computational methods)

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Classification

Reactions

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String Representations

InChiKey (Click to copy)

FCFAHPSDXOBODE-IPKFRQMBSA-N

InChi (Click to copy)

InChI=1S/C94H169N3O42/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-62(107)97-53(54(106)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)48-124-89-78(121)73(116)81(58(45-101)131-89)134-93-79(122)74(117)82(59(46-102)132-93)135-94-80(123)86(68(111)57(44-100)129-94)139-88-63(95-51(4)104)84(137-92-77(120)72(115)67(110)56(43-99)128-92)69(112)61(133-88)49-125-87-64(96-52(5)105)85(138-90-75(118)70(113)65(108)50(3)126-90)83(60(47-103)130-87)136-91-76(119)71(114)66(109)55(42-98)127-91/h38,40,50,53-61,63-94,98-103,106,108-123H,6-37,39,41-49H2,1-5H3,(H,95,104)(H,96,105)(H,97,107)/b40-38+/t50-,53+,54-,55-,56-,57-,58-,59-,60-,61-,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-,91+,92+,93+,94-/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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC