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(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0601FZ08

Formula

C₁₂₁H₂₁₁N₅O₆₀

Exact Mass

Calculate m/z

2694.361345

Sum Composition

Hex(6)-HexNAc(3)-Fuc-NeuAc-Cer 44:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

YMVMPOXVXUPYEP-NXLHLWOESA-N

InChi (Click to copy)

InChI=1S/C121H211N5O60/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-76(143)126-63(64(140)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)56-165-113-96(159)93(156)103(74(55-135)175-113)179-116-97(160)105(84(147)68(49-129)169-116)181-111-79(124-61(6)138)89(152)100(72(53-133)173-111)177-117-98(161)106(182-112-80(125-62(7)139)90(153)101(73(54-134)174-112)178-118-99(162)107(85(148)69(50-130)170-118)186-121(120(163)164)46-65(141)77(122-59(4)136)104(185-121)82(145)66(142)47-127)87(150)75(176-117)57-166-110-78(123-60(5)137)88(151)102(71(52-132)172-110)180-119-109(184-114-94(157)91(154)81(144)58(3)167-114)108(86(149)70(51-131)171-119)183-115-95(158)92(155)83(146)67(48-128)168-115/h22-23,42,44,58,63-75,77-119,127-135,140-142,144-162H,8-21,24-41,43,45-57H2,1-7H3,(H,122,136)(H,123,137)(H,124,138)(H,125,139)(H,126,143)(H,163,164)/b23-22-,44-42+/t58-,63+,64-,65+,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,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-,114-,115-,116+,117+,118+,119+,121+/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(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC