LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galβ1-4GlcNAcβ1-3(Fucα1-2Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0505CL01

Formula

C₉₄H₁₆₆N₄O₄₇

Exact Mass

Calculate m/z

2103.072251

Sum Composition

Hex(5)-HexNAc(3)-Fuc-Cer 34:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

NADGREKNQXYACZ-ZDYYQNAQSA-N

InChi (Click to copy)

InChI=1S/C94H166N4O47/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-49(109)48(98-58(110)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)42-128-89-76(125)73(122)82(56(41-105)137-89)141-92-77(126)83(65(114)52(37-101)132-92)143-87-61(97-47(6)108)69(118)80(55(40-104)136-87)140-93-78(127)84(144-88-60(96-46(5)107)68(117)79(54(39-103)135-88)139-91-75(124)71(120)63(112)50(35-99)131-91)66(115)57(138-93)43-129-86-59(95-45(4)106)67(116)81(53(38-102)134-86)142-94-85(72(121)64(113)51(36-100)133-94)145-90-74(123)70(119)62(111)44(3)130-90/h31,33,44,48-57,59-94,99-105,109,111-127H,7-30,32,34-43H2,1-6H3,(H,95,106)(H,96,107)(H,97,108)(H,98,110)/b33-31+/t44-,48+,49-,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](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]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(=O)C)[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](O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC