LIPID MAPS

Structure Database (LMSD)

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Common Name

Ley-A-9(d18:1/20:0)

Systematic Name

Fucα1-2Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0504AU03

Formula

C₉₆H₁₇₁N₃O₄₅

Exact Mass

Calculate m/z

2086.118472

Sum Composition

Hex(4)-HexNAc(2)-Fuc(3)-Cer 38:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

SFAVEIJXLZWTKI-CQMWWBKPSA-N

InChi (Click to copy)

InChI=1S/C96H171N3O45/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-60(109)99-52(53(108)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)46-127-90-77(124)73(120)80(57(43-103)136-90)137-94-78(125)85(67(114)55(41-101)131-94)142-88-61(97-50(6)106)83(81(58(44-104)134-88)138-91-74(121)69(116)63(110)47(3)128-91)141-95-79(126)86(68(115)56(42-102)132-95)143-89-62(98-51(7)107)84(140-92-75(122)70(117)64(111)48(4)129-92)82(59(45-105)135-89)139-96-87(72(119)66(113)54(40-100)133-96)144-93-76(123)71(118)65(112)49(5)130-93/h36,38,47-49,52-59,61-96,100-105,108,110-126H,8-35,37,39-46H2,1-7H3,(H,97,106)(H,98,107)(H,99,109)/b38-36+/t47-,48-,49-,52+,53-,54-,55-,56-,57-,58-,59-,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+,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](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]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](C)[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]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC