LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galα1-3(Fucα1-2)Galβ1-3GalNAcβ1-4(NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/26:0)

Synonyms

LM ID

LMSP0601CM06

Formula

C₁₀₄H₁₈₄N₄O₄₈

Exact Mass

Calculate m/z

2257.208016

Sum Composition

Hex(4)-HexNAc-Fuc-NeuAc(2)-Cer 44:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

SISINQPEWUTMAP-HAURHSRMSA-N

InChi (Click to copy)

InChI=1S/C104H184N4O48/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-70(123)108-59(60(119)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)54-141-96-85(135)82(132)87(68(52-114)146-96)148-99-86(136)93(156-104(102(139)140)46-62(121)72(106-57(5)117)91(155-104)79(129)67(51-113)153-103(101(137)138)45-61(120)71(105-56(4)116)90(154-103)75(125)63(122)47-109)88(69(53-115)147-99)149-95-73(107-58(6)118)89(77(127)65(49-111)143-95)150-100-94(152-97-83(133)80(130)74(124)55(3)142-97)92(78(128)66(50-112)145-100)151-98-84(134)81(131)76(126)64(48-110)144-98/h41,43,55,59-69,71-100,109-115,119-122,124-136H,7-40,42,44-54H2,1-6H3,(H,105,116)(H,106,117)(H,107,118)(H,108,123)(H,137,138)(H,139,140)/b43-41+/t55-,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-,103+,104-/m0/s1

SMILES (Click to copy)

[C@](CO[C@@H]1O[C@H](CO)[C@H]([C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@@H]([C@@H]([C@@H]([C@H]2NC(C)=O)O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@H](O)[C@H](C)O3)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O3)[C@@H](O)[C@@H](CO)O2)O)CO)[C@H](O[C@]2(O[C@@]([H])([C@H](O)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=O)CO)[C@H](NC(=O)C)[C@@H](O)C2)C(O)=O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC