LIPID MAPS

Structure Database (LMSD)

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Systematic Name

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

Synonyms

LM ID

LMSP0505BR03

Formula

C₁₁₈H₂₀₇N₅O₆₃

Exact Mass

Calculate m/z

2702.31479

Sum Composition

Hex(8)-HexNAc(4)-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)

IAWPYLMXQZWAOD-KGXZOFSNSA-N

InChi (Click to copy)

InChI=1S/C118H207N5O63/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-70(140)123-56(57(139)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)50-163-111-91(157)88(154)101(68(49-134)175-111)181-117-93(159)103(78(144)61(42-127)170-117)183-109-73(121-54(5)137)85(151)100(67(48-133)173-109)180-118-96(162)106(81(147)69(176-118)51-164-107-71(119-52(3)135)82(148)97(64(45-130)171-107)177-115-94(160)104(79(145)62(43-128)168-115)185-112-89(155)86(152)75(141)58(39-124)165-112)184-110-74(122-55(6)138)84(150)98(66(47-132)174-110)178-114-92(158)102(77(143)60(41-126)167-114)182-108-72(120-53(4)136)83(149)99(65(46-131)172-108)179-116-95(161)105(80(146)63(44-129)169-116)186-113-90(156)87(153)76(142)59(40-125)166-113/h35,37,56-69,71-118,124-134,139,141-162H,7-34,36,38-51H2,1-6H3,(H,119,135)(H,120,136)(H,121,137)(H,122,138)(H,123,140)/b37-35+/t56-,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+,114-,115-,116-,117-,118-/m0/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](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@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@H](O)[C@H]7NC(=O)C)[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