LIPID MAPS

Structure Database (LMSD)

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Common Name

type II H antigen(d18:1/24:1(15Z))

Systematic Name

Fucα1-2Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))

Synonyms

LM ID

LMSP0505AM07

Formula

C₈₈H₁₅₇N₃O₃₇

Exact Mass

Calculate m/z

1848.049602

Sum Composition

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

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

JHJPGKUGJLTZGG-OLJAFEMZSA-N

InChi (Click to copy)

InChI=1S/C88H157N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-60(101)91-52(53(100)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)48-115-84-73(112)71(110)78(59(47-97)122-84)124-87-75(114)80(66(105)56(44-94)118-87)127-82-61(89-50(4)98)67(106)76(57(45-95)120-82)123-86-74(113)79(65(104)55(43-93)117-86)126-83-62(90-51(5)99)68(107)77(58(46-96)121-83)125-88-81(70(109)64(103)54(42-92)119-88)128-85-72(111)69(108)63(102)49(3)116-85/h20-21,38,40,49,52-59,61-88,92-97,100,102-114H,6-19,22-37,39,41-48H2,1-5H3,(H,89,98)(H,90,99)(H,91,101)/b21-20-,40-38+/t49-,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+/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]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(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC