LIPID MAPS

Structure Database (LMSD)

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Common Name

Aleb(d18:1/22:0)

Systematic Name

GalNAcα1-3(Fucα1-2)Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0504AH04

Formula

C₈₆H₁₅₅N₃O₃₆

Exact Mass

Calculate m/z

1806.039037

Sum Composition

Hex(3)-HexNAc(2)-Fuc(2)-Cer 40:1;O2

Status

Active (generated by computational methods)

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Classification

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String Representations

InChiKey (Click to copy)

CNXUDNDTBVQRGI-VAKAZPRASA-N

InChi (Click to copy)

InChI=1S/C86H155N3O36/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-58(98)89-51(52(97)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)46-112-82-72(110)69(107)74(56(44-93)119-82)120-85-73(111)77(64(102)54(42-91)116-85)123-81-60(88-50(6)96)76(75(57(45-94)118-81)121-83-70(108)67(105)61(99)47(3)113-83)122-86-79(125-84-71(109)68(106)62(100)48(4)114-84)78(65(103)55(43-92)117-86)124-80-59(87-49(5)95)66(104)63(101)53(41-90)115-80/h37,39,47-48,51-57,59-86,90-94,97,99-111H,7-36,38,40-46H2,1-6H3,(H,87,95)(H,88,96)(H,89,98)/b39-37+/t47-,48-,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+/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](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC