LIPID MAPS

Structure Database (LMSD)

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Common Name

nLcOse10(d18:1/26:1(17Z))

Systematic Name

Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0505EN08

Formula

C₁₁₂H₁₉₇N₅O₅₃

Exact Mass

Calculate m/z

2460.28739

Sum Composition

Hex(6)-HexNAc(4)-Cer 44:2;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)

NKIHNVQCCZYVPJ-MFXDOSGCSA-N

InChi (Click to copy)

InChI=1S/C112H197N5O53/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-72(133)117-60(61(132)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)55-151-107-89(146)87(144)98(71(54-127)161-107)166-112-93(150)102(81(138)66(49-122)156-112)170-106-76(116-59(6)131)85(142)97(70(53-126)160-106)165-111-92(149)101(80(137)65(48-121)155-111)169-105-75(115-58(5)130)84(141)96(69(52-125)159-105)164-110-91(148)100(79(136)64(47-120)154-110)168-104-74(114-57(4)129)83(140)95(68(51-124)158-104)163-109-90(147)99(78(135)63(46-119)153-109)167-103-73(113-56(3)128)82(139)94(67(50-123)157-103)162-108-88(145)86(143)77(134)62(45-118)152-108/h21-22,41,43,60-71,73-112,118-127,132,134-150H,7-20,23-40,42,44-55H2,1-6H3,(H,113,128)(H,114,129)(H,115,130)(H,116,131)(H,117,133)/b22-21-,43-41+/t60-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,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-/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](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]%10O[C@H](CO)[C@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9NC(=O)C)[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(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC