LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-4GlcNAcβ1-3(GlcNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))

Synonyms

LM ID

LMSP0601GA07

Formula

C₁₂₁H₂₁₀N₆O₆₀

Exact Mass

Calculate m/z

2707.356594

Sum Composition

Hex(4)-HexNAc(3)-Fuc-NeuAc-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)

YHYDRVIYUIZWRQ-MDUDVOAFSA-N

InChi (Click to copy)

InChI=1S/C121H210N6O60/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-76(145)127-63(64(142)43-41-39-37-35-33-31-22-20-18-16-14-12-10-2)55-166-114-96(160)94(158)103(74(54-136)176-114)180-116-97(161)105(85(149)68(48-130)170-116)182-112-80(125-61(7)140)91(155)100(72(52-134)174-112)178-117-98(162)106(183-113-81(126-62(8)141)92(156)101(73(53-135)175-113)179-118-99(163)107(86(150)69(49-131)171-118)187-121(120(164)165)45-65(143)77(122-58(4)137)104(186-121)83(147)66(144)46-128)88(152)75(177-117)56-167-110-79(124-60(6)139)90(154)102(71(51-133)173-110)181-119-109(185-115-95(159)93(157)82(146)57(3)168-115)108(87(151)70(50-132)172-119)184-111-78(123-59(5)138)89(153)84(148)67(47-129)169-111/h23-24,41,43,57,63-75,77-119,128-136,142-144,146-163H,9-22,25-40,42,44-56H2,1-8H3,(H,122,137)(H,123,138)(H,124,139)(H,125,140)(H,126,141)(H,127,145)(H,164,165)/b24-23-,43-41+/t57-,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]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]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(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC