LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Fucα1-3GlcNAcβ1-3Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0601BT08

Formula

C₉₅H₁₆₈N₄O₄₀

Exact Mass

Calculate m/z

2005.123496

Sum Composition

Hex(3)-HexNAc(2)-Fuc-NeuAc-Cer 44:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

PGMCLFKSSOAJOB-YYRHJDMHSA-N

InChi (Click to copy)

InChI=1S/C95H168N4O40/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-66(112)99-57(58(109)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)52-126-90-78(121)76(119)81(64(50-104)131-90)133-93-80(123)87(139-95(94(124)125)45-59(110)67(96-54(4)106)85(138-95)71(114)60(111)46-100)82(65(51-105)132-93)134-88-68(97-55(5)107)84(73(116)61(47-101)128-88)136-92-79(122)86(74(117)63(49-103)130-92)137-89-69(98-56(6)108)83(72(115)62(48-102)129-89)135-91-77(120)75(118)70(113)53(3)127-91/h21-22,41,43,53,57-65,67-93,100-105,109-111,113-123H,7-20,23-40,42,44-52H2,1-6H3,(H,96,106)(H,97,107)(H,98,108)(H,99,112)(H,124,125)/b22-21-,43-41+/t53-,57+,58-,59+,60-,61-,62-,63-,64-,65-,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+,95+/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]3O[C@H](CO)[C@H](O)[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](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](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC