LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3Galβ1-4GlcNAcβ1-3(Fucα1-2(GalNAcα1-3)Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0505DZ02

Formula

C₁₁₂H₁₉₆N₆O₅₇

Exact Mass

Calculate m/z

2537.262299

Sum Composition

Hex(5)-HexNAc(5)-Fuc-Cer 36:1;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)

JIQHFHMXVUXNMV-IOSLGCNLSA-N

InChi (Click to copy)

InChI=1S/C112H196N6O57/c1-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-68(134)118-56(57(133)37-35-33-31-29-27-25-22-20-18-16-14-12-10-2)48-154-107-89(150)87(148)96(66(47-127)165-107)169-110-91(152)98(78(139)61(42-122)160-110)172-105-72(116-54(7)131)85(146)94(65(46-126)163-105)168-111-92(153)99(173-106-73(117-55(8)132)84(145)93(64(45-125)164-106)167-109-90(151)97(77(138)60(41-121)159-109)171-103-69(113-51(4)128)81(142)75(136)58(39-119)157-103)80(141)67(166-111)49-155-102-71(115-53(6)130)83(144)95(63(44-124)162-102)170-112-101(175-108-88(149)86(147)74(135)50(3)156-108)100(79(140)62(43-123)161-112)174-104-70(114-52(5)129)82(143)76(137)59(40-120)158-104/h35,37,50,56-67,69-112,119-127,133,135-153H,9-34,36,38-49H2,1-8H3,(H,113,128)(H,114,129)(H,115,130)(H,116,131)(H,117,132)(H,118,134)/b37-35+/t50-,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]7NC(=O)C)[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]7NC(=O)C)[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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC