LIPID MAPS

Structure Database (LMSD)

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Common Name

type III H antigen(d18:1/16:0)

Systematic Name

Fucα1-2Galβ1-3GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0505AI01

Formula

C₈₆H₁₅₃N₃O₄₁

Exact Mass

Calculate m/z

1883.997962

Sum Composition

Hex(4)-HexNAc(2)-Fuc(2)-Cer 34:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

FKIDNXJRYHWXNC-PNSJSCILSA-N

InChi (Click to copy)

InChI=1S/C86H153N3O41/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-47(98)46(89-54(99)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)41-115-81-70(113)67(110)73(53(40-95)123-81)124-84-71(114)75(61(104)50(37-92)119-84)127-79-55(87-44(5)96)63(106)72(52(39-94)122-79)125-86-78(130-83-69(112)65(108)58(101)43(4)117-83)76(62(105)51(38-93)121-86)128-80-56(88-45(6)97)74(60(103)49(36-91)118-80)126-85-77(66(109)59(102)48(35-90)120-85)129-82-68(111)64(107)57(100)42(3)116-82/h31,33,42-43,46-53,55-86,90-95,98,100-114H,7-30,32,34-41H2,1-6H3,(H,87,96)(H,88,97)(H,89,99)/b33-31+/t42-,43-,46+,47-,48-,49-,50-,51-,52-,53-,55-,56-,57-,58-,59+,60+,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+/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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC