LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galα1-3Galβ1-4GlcNAcβ1-3(Fucα1-2(Galα1-3)Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0505ED01

Formula

C₁₀₆H₁₈₆N₄O₅₇

Exact Mass

Calculate m/z

2427.177901

Sum Composition

Hex(7)-HexNAc(3)-Fuc-Cer 34:1;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)

AWNLMAGMRFCETD-DXDGGONWSA-N

InChi (Click to copy)

InChI=1S/C106H186N4O57/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-51(123)50(110-62(124)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)44-146-99-83(142)79(138)90(60(43-119)157-99)161-104-84(143)91(69(128)54(37-113)152-104)163-97-64(108-48(5)121)75(134)88(59(42-118)155-97)160-105-86(145)93(164-98-65(109-49(6)122)74(133)87(58(41-117)156-98)159-103-85(144)92(70(129)55(38-114)151-103)165-101-81(140)77(136)67(126)52(35-111)149-101)72(131)61(158-105)45-147-96-63(107-47(4)120)73(132)89(57(40-116)154-96)162-106-95(167-100-80(139)76(135)66(125)46(3)148-100)94(71(130)56(39-115)153-106)166-102-82(141)78(137)68(127)53(36-112)150-102/h31,33,46,50-61,63-106,111-119,123,125-145H,7-30,32,34-45H2,1-6H3,(H,107,120)(H,108,121)(H,109,122)(H,110,124)/b33-31+/t46-,50+,51-,52-,53-,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+,95-,96-,97+,98+,99-,100-,101-,102-,103+,104+,105+,106+/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]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[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](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]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC