LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-3(Fucα1-4)GlcNAcβ1-3(Fucα1-3GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0601DX02

Formula

C₉₃H₁₆₄N₄O₄₄

Exact Mass

Calculate m/z

2041.071856

Sum Composition

Hex(3)-HexNAc(2)-Fuc(2)-NeuAc-Cer 36:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

PAVOIFYGRLCGKY-POXYRNMKSA-N

InChi (Click to copy)

InChI=1S/C93H164N4O44/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-60(109)97-51(52(106)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)44-126-87-75(121)72(118)78(57(42-101)133-87)135-90-76(122)83(69(115)59(134-90)45-127-85-62(95-49(6)104)80(67(113)55(40-99)130-85)137-89-74(120)71(117)65(111)47(4)129-89)139-86-63(96-50(7)105)82(79(58(43-102)132-86)136-88-73(119)70(116)64(110)46(3)128-88)138-91-77(123)84(68(114)56(41-100)131-91)141-93(92(124)125)38-53(107)61(94-48(5)103)81(140-93)66(112)54(108)39-98/h34,36,46-47,51-59,61-91,98-102,106-108,110-123H,8-33,35,37-45H2,1-7H3,(H,94,103)(H,95,104)(H,96,105)(H,97,109)(H,124,125)/b36-34+/t46-,47-,51+,52-,53+,54-,55-,56-,57-,58-,59-,61-,62-,63-,64-,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+,93+/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]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(=O)C)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC