LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Systematic Name

NeuAcα2-3Galβ1-4GlcNAcβ1-3(Galα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0601FZ03

Formula

C₁₁₅H₂₀₁N₅O₆₀

Exact Mass

Calculate m/z

2612.283095

Sum Composition

Hex(6)-HexNAc(3)-Fuc-NeuAc-Cer 38:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

OMCFTYZOWUVSBC-BNGSMYKESA-N

InChi (Click to copy)

InChI=1S/C115H201N5O60/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-70(137)120-57(58(134)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)50-159-107-90(153)87(150)97(68(49-129)169-107)173-110-91(154)99(78(141)62(43-123)163-110)175-105-73(118-55(6)132)83(146)94(66(47-127)167-105)171-111-92(155)100(176-106-74(119-56(7)133)84(147)95(67(48-128)168-106)172-112-93(156)101(79(142)63(44-124)164-112)180-115(114(157)158)40-59(135)71(116-53(4)130)98(179-115)76(139)60(136)41-121)81(144)69(170-111)51-160-104-72(117-54(5)131)82(145)96(65(46-126)166-104)174-113-103(178-108-88(151)85(148)75(138)52(3)161-108)102(80(143)64(45-125)165-113)177-109-89(152)86(149)77(140)61(42-122)162-109/h36,38,52,57-69,71-113,121-129,134-136,138-156H,8-35,37,39-51H2,1-7H3,(H,116,130)(H,117,131)(H,118,132)(H,119,133)(H,120,137)(H,157,158)/b38-36+/t52-,57+,58-,59+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,71-,72-,73-,74-,75-,76-,77+,78+,79+,80+,81+,82-,83-,84-,85-,86+,87-,88+,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99+,100+,101+,102+,103-,104-,105+,106+,107-,108-,109-,110+,111+,112+,113+,115+/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]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[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@]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](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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC