LIPID MAPS

Structure Database (LMSD)

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Common Name

H4(d18:1/20:0)

Systematic Name

Fucα1-2Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0505EO03

Formula

C₁₁₂H₁₉₇N₅O₅₇

Exact Mass

Calculate m/z

2524.26705

Sum Composition

Hex(6)-HexNAc(4)-Fuc-Cer 38:1;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)

PMUBPGDLGLDEOX-SAVMNOSOSA-N

InChi (Click to copy)

InChI=1S/C112H197N5O57/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-68(132)117-56(57(131)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)49-153-106-89(149)86(146)97(66(48-126)164-106)169-110-91(151)99(77(137)61(43-121)158-110)172-103-70(114-53(5)128)81(141)95(64(46-124)161-103)168-111-92(152)100(78(138)67(165-111)50-154-102-69(113-52(4)127)79(139)93(62(44-122)160-102)166-108-88(148)84(144)74(134)58(40-118)156-108)173-105-71(115-54(6)129)80(140)94(63(45-123)162-105)167-109-90(150)98(76(136)60(42-120)157-109)171-104-72(116-55(7)130)82(142)96(65(47-125)163-104)170-112-101(85(145)75(135)59(41-119)159-112)174-107-87(147)83(143)73(133)51(3)155-107/h36,38,51,56-67,69-112,118-126,131,133-152H,8-35,37,39-50H2,1-7H3,(H,113,127)(H,114,128)(H,115,129)(H,116,130)(H,117,132)/b38-36+/t51-,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]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]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O[C@H]8O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]8O)[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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC