LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-4GlcNAcβ1-3(Galα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0601FZ01

Formula

C₁₁₁H₁₉₃N₅O₆₀

Exact Mass

Calculate m/z

2556.220495

Sum Composition

Hex(6)-HexNAc(3)-Fuc-NeuAc-Cer 34:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Classification

String Representations

InChiKey (Click to copy)

OKAYFCXEXQCIRE-IHVYBRJFSA-N

InChi (Click to copy)

InChI=1S/C111H193N5O60/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-54(130)53(116-66(133)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)46-155-103-86(149)83(146)93(64(45-125)165-103)169-106-87(150)95(74(137)58(39-119)159-106)171-101-69(114-51(6)128)79(142)90(62(43-123)163-101)167-107-88(151)96(172-102-70(115-52(7)129)80(143)91(63(44-124)164-102)168-108-89(152)97(75(138)59(40-120)160-108)176-111(110(153)154)36-55(131)67(112-49(4)126)94(175-111)72(135)56(132)37-117)77(140)65(166-107)47-156-100-68(113-50(5)127)78(141)92(61(42-122)162-100)170-109-99(174-104-84(147)81(144)71(134)48(3)157-104)98(76(139)60(41-121)161-109)173-105-85(148)82(145)73(136)57(38-118)158-105/h32,34,48,53-65,67-109,117-125,130-132,134-152H,8-31,33,35-47H2,1-7H3,(H,112,126)(H,113,127)(H,114,128)(H,115,129)(H,116,133)(H,153,154)/b34-32+/t48-,53+,54-,55+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,67-,68-,69-,70-,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+,111+/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)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC