LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galα1-3(Fucα1-2)Galβ1-3GalNAcβ1-4(NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0601CM01

Formula

C₉₄H₁₆₄N₄O₄₈

Exact Mass

Calculate m/z

2117.051516

Sum Composition

Hex(4)-HexNAc-Fuc-NeuAc(2)-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)

CRXASJPMUPOURI-IUYGWXLNSA-N

InChi (Click to copy)

InChI=1S/C94H164N4O48/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-50(109)49(98-60(113)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)44-131-86-75(125)72(122)77(58(42-104)136-86)138-89-76(126)83(146-94(92(129)130)36-52(111)62(96-47(5)107)81(145-94)69(119)57(41-103)143-93(91(127)128)35-51(110)61(95-46(4)106)80(144-93)65(115)53(112)37-99)78(59(43-105)137-89)139-85-63(97-48(6)108)79(67(117)55(39-101)133-85)140-90-84(142-87-73(123)70(120)64(114)45(3)132-87)82(68(118)56(40-102)135-90)141-88-74(124)71(121)66(116)54(38-100)134-88/h31,33,45,49-59,61-90,99-105,109-112,114-126H,7-30,32,34-44H2,1-6H3,(H,95,106)(H,96,107)(H,97,108)(H,98,113)(H,127,128)(H,129,130)/b33-31+/t45-,49-,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-,93+,94-/m0/s1

SMILES (Click to copy)

[C@](CO[C@@H]1O[C@H](CO)[C@H]([C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@@H]([C@@H]([C@@H]([C@H]2NC(C)=O)O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@H](O)[C@H](C)O3)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O3)[C@@H](O)[C@@H](CO)O2)O)CO)[C@H](O[C@]2(O[C@@]([H])([C@H](O)[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)CO)[C@H](NC(=O)C)[C@@H](O)C2)C(O)=O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC