LIPID MAPS

Structure Database (LMSD)

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Common Name

globo-Lex-9(d18:1/26:1(17Z))

Systematic Name

Galβ1-4(Fucα1-3)GlcNAcβ1-6(Galβ1-3)GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0502AH08

Formula

C₉₆H₁₇₁N₃O₄₂

Exact Mass

Calculate m/z

2038.133727

Sum Composition

Hex(5)-HexNAc(2)-Fuc-Cer 44:2;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)

AFEFHUQTHPSRRO-BCTZUZHNSA-N

InChi (Click to copy)

InChI=1S/C96H171N3O42/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-64(109)99-55(56(108)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)50-126-91-80(123)75(118)83(60(47-103)133-91)136-95-81(124)76(119)84(61(48-104)134-95)137-96-82(125)88(70(113)59(46-102)131-96)141-90-65(97-53(4)106)86(139-94-79(122)74(117)69(112)58(45-101)130-94)71(114)63(135-90)51-127-89-66(98-54(5)107)87(140-92-77(120)72(115)67(110)52(3)128-92)85(62(49-105)132-89)138-93-78(121)73(116)68(111)57(44-100)129-93/h20-21,40,42,52,55-63,65-96,100-105,108,110-125H,6-19,22-39,41,43-51H2,1-5H3,(H,97,106)(H,98,107)(H,99,109)/b21-20-,42-40+/t52-,55+,56-,57-,58-,59-,60-,61-,62-,63-,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+,95+,96-/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/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC