LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Systematic Name

GalNAcα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-3(GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))

Synonyms

LM ID

LMSP0504BQ07

Formula

C₁₂₄H₂₁₆N₆O₆₁

Exact Mass

Calculate m/z

2765.398459

Sum Composition

Hex(5)-HexNAc(5)-Fuc(2)-Cer 42:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

VXECCIOZYBTEBE-PYBHRUEOSA-N

InChi (Click to copy)

InChI=1S/C124H216N6O61/c1-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-76(146)130-64(65(145)44-42-40-38-36-34-32-23-21-19-17-15-13-11-2)55-168-118-100(165)97(162)104(74(54-139)180-118)182-121-101(166)107(88(153)70(50-135)176-121)186-116-80(128-62(8)143)105(86(151)68(48-133)174-116)184-122-102(167)108(187-117-81(129-63(9)144)106(87(152)69(49-134)175-117)185-124-112(191-120-99(164)96(161)83(148)58(4)171-120)110(90(155)72(52-137)178-124)189-115-78(126-60(6)141)93(158)85(150)67(47-132)173-115)91(156)75(181-122)56-169-113-79(127-61(7)142)94(159)103(73(53-138)179-113)183-123-111(190-119-98(163)95(160)82(147)57(3)170-119)109(89(154)71(51-136)177-123)188-114-77(125-59(5)140)92(157)84(149)66(46-131)172-114/h24-25,42,44,57-58,64-75,77-124,131-139,145,147-167H,10-23,26-41,43,45-56H2,1-9H3,(H,125,140)(H,126,141)(H,127,142)(H,128,143)(H,129,144)(H,130,146)/b25-24-,44-42+/t57-,58-,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-,120-,121+,122+,123+,124+/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](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]7NC(=O)C)[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](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]7NC(=O)C)[C@H]6O[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]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC