LIPID MAPS

Structure Database (LMSD)

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Common Name

type II B antigen(d18:1/24:0)

Systematic Name

Galα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0505AO05

Formula

C₉₄H₁₆₉N₃O₄₂

Exact Mass

Calculate m/z

2012.118077

Sum Composition

Hex(5)-HexNAc(2)-Fuc-Cer 42:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

RRSGALCQRKALMC-JTDDVEPCSA-N

InChi (Click to copy)

InChI=1S/C94H169N3O42/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-62(108)97-53(54(107)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)49-124-89-77(121)74(118)82(61(48-104)132-89)134-93-79(123)84(68(112)57(44-100)128-93)137-87-63(95-51(4)105)70(114)80(59(46-102)130-87)133-92-78(122)83(67(111)56(43-99)127-92)136-88-64(96-52(5)106)71(115)81(60(47-103)131-88)135-94-86(139-90-75(119)72(116)65(109)50(3)125-90)85(69(113)58(45-101)129-94)138-91-76(120)73(117)66(110)55(42-98)126-91/h38,40,50,53-61,63-94,98-104,107,109-123H,6-37,39,41-49H2,1-5H3,(H,95,105)(H,96,106)(H,97,108)/b40-38+/t50-,53+,54-,55-,56-,57-,58-,59-,60-,61-,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-,92+,93+,94+/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](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@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[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]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC