LIPID MAPS

Structure Database (LMSD)

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Common Name

I antigen(d18:1/24:0)

Systematic Name

Galβ1-4GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0505AP05

Formula

C₉₆H₁₇₂N₄O₄₃

Exact Mass

Calculate m/z

2069.139541

Sum Composition

Hex(5)-HexNAc(3)-Cer 42:1;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)

GDHJOWHAJHRIID-KAYNCZHHSA-N

InChi (Click to copy)

InChI=1S/C96H172N4O43/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-64(112)100-54(55(111)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)49-128-92-80(125)77(122)86(62(48-107)136-92)141-95-81(126)87(70(115)58(44-103)132-95)142-90-67(99-53(5)110)74(119)85(61(47-106)135-90)140-96-82(127)88(143-91-66(98-52(4)109)73(118)84(60(46-105)134-91)139-94-79(124)76(121)69(114)57(43-102)131-94)71(116)63(137-96)50-129-89-65(97-51(3)108)72(117)83(59(45-104)133-89)138-93-78(123)75(120)68(113)56(42-101)130-93/h38,40,54-63,65-96,101-107,111,113-127H,6-37,39,41-50H2,1-5H3,(H,97,108)(H,98,109)(H,99,110)(H,100,112)/b40-38+/t54-,55+,56+,57+,58+,59+,60+,61+,62+,63+,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-,95-,96-/m0/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]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[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](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