LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Fucα1-2(Galα1-3)Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0505EA04

Formula

C₁₁₂H₁₉₈N₄O₅₇

Exact Mass

Calculate m/z

2511.271801

Sum Composition

Hex(7)-HexNAc(3)-Fuc-Cer 40:1;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)

JKZVTGLDVBQINL-VQGGMCJRSA-N

InChi (Click to copy)

InChI=1S/C112H198N4O57/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-68(130)116-56(57(129)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)50-152-105-89(148)85(144)96(66(49-125)163-105)167-110-90(149)97(75(134)60(43-119)158-110)169-103-70(114-54(5)127)80(139)94(64(47-123)161-103)166-111-92(151)99(78(137)67(164-111)51-153-102-69(113-53(4)126)79(138)93(63(46-122)160-102)165-109-91(150)98(76(135)61(44-120)157-109)171-107-87(146)83(142)73(132)58(41-117)155-107)170-104-71(115-55(6)128)81(140)95(65(48-124)162-104)168-112-101(173-106-86(145)82(141)72(131)52(3)154-106)100(77(136)62(45-121)159-112)172-108-88(147)84(143)74(133)59(42-118)156-108/h37,39,52,56-67,69-112,117-125,129,131-151H,7-36,38,40-51H2,1-6H3,(H,113,126)(H,114,127)(H,115,128)(H,116,130)/b39-37+/t52-,56+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,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-,107-,108-,109+,110+,111+,112+/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](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]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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC