LIPID MAPS

Structure Database (LMSD)

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Common Name

type IV B antigen(d18:1/26:0)

Systematic Name

Galα1-3(Fucα1-2)Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:0)

Synonyms

LM ID

LMSP0502AK06

Formula

C₈₈H₁₆₀N₂O₃₇

Exact Mass

Calculate m/z

1837.070003

Sum Composition

Hex(5)-HexNAc-Fuc-Cer 44:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Classification

String Representations

InChiKey (Click to copy)

PRYRRQXCKBEYQK-PKWPHSIRSA-N

InChi (Click to copy)

InChI=1S/C88H160N2O37/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(99)90-52(53(98)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-114-83-73(111)69(107)76(58(47-95)120-83)122-86-74(112)70(108)77(59(48-96)121-86)123-87-75(113)79(65(103)56(45-93)118-87)125-82-61(89-51(4)97)78(64(102)55(44-92)116-82)124-88-81(127-84-71(109)67(105)62(100)50(3)115-84)80(66(104)57(46-94)119-88)126-85-72(110)68(106)63(101)54(43-91)117-85/h39,41,50,52-59,61-88,91-96,98,100-113H,5-38,40,42-49H2,1-4H3,(H,89,97)(H,90,99)/b41-39+/t50-,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]3O[C@H](CO)[C@H](O)[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]5O[C@H]5O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC