LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-3GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0601FM02

Formula

C₉₃H₁₆₄N₄O₄₅

Exact Mass

Calculate m/z

2057.066771

Sum Composition

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

String Representations

InChiKey (Click to copy)

YMSMRJGCUHTENQ-HRFQPJKOSA-N

InChi (Click to copy)

InChI=1S/C93H164N4O45/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-60(111)97-50(51(108)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)45-127-87-74(122)72(120)78(59(44-104)134-87)135-89-75(123)81(67(115)55(40-100)130-89)138-85-62(95-48(5)106)70(118)77(58(43-103)133-85)136-91-84(140-88-73(121)71(119)64(112)46(3)128-88)83(69(117)57(42-102)132-91)139-86-63(96-49(6)107)79(66(114)54(39-99)129-86)137-90-76(124)82(68(116)56(41-101)131-90)142-93(92(125)126)37-52(109)61(94-47(4)105)80(141-93)65(113)53(110)38-98/h33,35,46,50-59,61-91,98-104,108-110,112-124H,7-32,34,36-45H2,1-6H3,(H,94,105)(H,95,106)(H,96,107)(H,97,111)(H,125,126)/b35-33+/t46-,50+,51-,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+,93+/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](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C7)C(O)=O)[C@H]6O)[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](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC