LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galα1-3(Fucα1-2)Galβ1-3GalNAcβ1-4(NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0601CM03

Formula

C₉₈H₁₇₂N₄O₄₈

Exact Mass

Calculate m/z

2173.114116

Sum Composition

Hex(4)-HexNAc-Fuc-NeuAc(2)-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)

VMDKUVSNXLIPHA-BLYWTIMOSA-N

InChi (Click to copy)

InChI=1S/C98H172N4O48/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-64(117)102-53(54(113)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)48-135-90-79(129)76(126)81(62(46-108)140-90)142-93-80(130)87(150-98(96(133)134)40-56(115)66(100-51(5)111)85(149-98)73(123)61(45-107)147-97(95(131)132)39-55(114)65(99-50(4)110)84(148-97)69(119)57(116)41-103)82(63(47-109)141-93)143-89-67(101-52(6)112)83(71(121)59(43-105)137-89)144-94-88(146-91-77(127)74(124)68(118)49(3)136-91)86(72(122)60(44-106)139-94)145-92-78(128)75(125)70(120)58(42-104)138-92/h35,37,49,53-63,65-94,103-109,113-116,118-130H,7-34,36,38-48H2,1-6H3,(H,99,110)(H,100,111)(H,101,112)(H,102,117)(H,131,132)(H,133,134)/b37-35+/t49-,53-,54+,55-,56-,57+,58+,59+,60+,61+,62+,63+,65+,66+,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-,97+,98-/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC