LIPID MAPS

Structure Database (LMSD)

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Common Name

H4(d18:1/26:1(17Z))

Systematic Name

Fucα1-2Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0505EO08

Formula

C₁₁₈H₂₀₇N₅O₅₇

Exact Mass

Calculate m/z

2606.3453

Sum Composition

Hex(6)-HexNAc(4)-Fuc-Cer 44:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

OTTZXXNGKUKENR-UEJGOCIESA-N

InChi (Click to copy)

InChI=1S/C118H207N5O57/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-74(138)123-62(63(137)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)55-159-112-95(155)92(152)103(72(54-132)170-112)175-116-97(157)105(83(143)67(49-127)164-116)178-109-76(120-59(5)134)87(147)101(70(52-130)167-109)174-117-98(158)106(84(144)73(171-117)56-160-108-75(119-58(4)133)85(145)99(68(50-128)166-108)172-114-94(154)90(150)80(140)64(46-124)162-114)179-111-77(121-60(6)135)86(146)100(69(51-129)168-111)173-115-96(156)104(82(142)66(48-126)163-115)177-110-78(122-61(7)136)88(148)102(71(53-131)169-110)176-118-107(91(151)81(141)65(47-125)165-118)180-113-93(153)89(149)79(139)57(3)161-113/h22-23,42,44,57,62-73,75-118,124-132,137,139-158H,8-21,24-41,43,45-56H2,1-7H3,(H,119,133)(H,120,134)(H,121,135)(H,122,136)(H,123,138)/b23-22-,44-42+/t57-,62+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,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-,113-,114+,115+,116+,117+,118+/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(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC