LIPID MAPS

Structure Database (LMSD)

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Common Name

type III H antigen(d18:1/24:0)

Systematic Name

Fucα1-2Galβ1-3GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0505AI05

Formula

C₉₄H₁₆₉N₃O₄₁

Exact Mass

Calculate m/z

1996.123162

Sum Composition

Hex(4)-HexNAc(2)-Fuc(2)-Cer 42:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

JWLAHZIAJBKUCF-IHKPXPKFSA-N

InChi (Click to copy)

InChI=1S/C94H169N3O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-62(107)97-54(55(106)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)49-123-89-78(121)75(118)81(61(48-103)131-89)132-92-79(122)83(69(112)58(45-100)127-92)135-87-63(95-52(5)104)71(114)80(60(47-102)130-87)133-94-86(138-91-77(120)73(116)66(109)51(4)125-91)84(70(113)59(46-101)129-94)136-88-64(96-53(6)105)82(68(111)57(44-99)126-88)134-93-85(74(117)67(110)56(43-98)128-93)137-90-76(119)72(115)65(108)50(3)124-90/h39,41,50-51,54-61,63-94,98-103,106,108-122H,7-38,40,42-49H2,1-6H3,(H,95,104)(H,96,105)(H,97,107)/b41-39+/t50-,51-,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](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(=O)C)[C@H]4O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[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