LIPID MAPS

Structure Database (LMSD)

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Common Name

disialyl Lea(d18:1/18:0)

Systematic Name

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

Synonyms

LM ID

LMSP0601EA02

Formula

C₉₀H₁₅₈N₄O₄₃

Exact Mass

Calculate m/z

1983.029991

Sum Composition

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

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

BLBUSSJBIRSQQE-BPTJQKAMSA-N

InChi (Click to copy)

InChI=1S/C90H158N4O43/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-60(108)94-50(51(103)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)44-124-83-72(117)70(115)75(58(43-99)129-83)131-85-73(118)80(67(112)56(41-97)127-85)134-82-63(93-49(6)102)79(133-86-74(119)81(68(113)57(42-98)128-86)137-90(88(122)123)38-53(105)62(92-48(5)101)78(136-90)66(111)55(107)40-96)76(132-84-71(116)69(114)64(109)46(3)126-84)59(130-82)45-125-89(87(120)121)37-52(104)61(91-47(4)100)77(135-89)65(110)54(106)39-95/h33,35,46,50-59,61-86,95-99,103-107,109-119H,7-32,34,36-45H2,1-6H3,(H,91,100)(H,92,101)(H,93,102)(H,94,108)(H,120,121)(H,122,123)/b35-33+/t46-,50+,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+,89-,90+/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@]4(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)[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