LIPID MAPS

Structure Database (LMSD)

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Common Name

Ley-A-9(d18:1/18:0)

Systematic Name

Fucα1-2Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0504AU02

Formula

C₉₄H₁₆₇N₃O₄₅

Exact Mass

Calculate m/z

2058.087172

Sum Composition

Hex(4)-HexNAc(2)-Fuc(3)-Cer 36:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

GTIKDLHEKQLGKR-JVEJFGOFSA-N

InChi (Click to copy)

InChI=1S/C94H167N3O45/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-58(107)97-50(51(106)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)44-125-88-75(122)71(118)78(55(41-101)134-88)135-92-76(123)83(65(112)53(39-99)129-92)140-86-59(95-48(6)104)81(79(56(42-102)132-86)136-89-72(119)67(114)61(108)45(3)126-89)139-93-77(124)84(66(113)54(40-100)130-93)141-87-60(96-49(7)105)82(138-90-73(120)68(115)62(109)46(4)127-90)80(57(43-103)133-87)137-94-85(70(117)64(111)52(38-98)131-94)142-91-74(121)69(116)63(110)47(5)128-91/h34,36,45-47,50-57,59-94,98-103,106,108-124H,8-33,35,37-44H2,1-7H3,(H,95,104)(H,96,105)(H,97,107)/b36-34+/t45-,46-,47-,50+,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+,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](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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC