LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Fucα1-2Galβ1-3GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))

Synonyms

LM ID

LMSP0504BA07

Formula

C₁₀₂H₁₈₀N₄O₄₇

Exact Mass

Calculate m/z

2213.181801

Sum Composition

Hex(5)-HexNAc(3)-Fuc-Cer 42:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

FMSBCFXSZWSUPR-PWJCLROESA-N

InChi (Click to copy)

InChI=1S/C102H180N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-66(118)106-56(57(117)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)50-136-97-84(133)81(130)88(64(49-113)145-97)148-100-85(134)91(75(124)62(47-111)142-100)151-95-68(104-54(5)115)89(73(122)60(45-109)139-95)149-101-86(135)92(76(125)65(146-101)51-137-94-67(103-53(4)114)77(126)87(63(48-112)144-94)147-99-83(132)79(128)71(120)58(43-107)141-99)152-96-69(105-55(6)116)90(74(123)61(46-110)140-96)150-102-93(80(129)72(121)59(44-108)143-102)153-98-82(131)78(127)70(119)52(3)138-98/h21-22,39,41,52,56-65,67-102,107-113,117,119-135H,7-20,23-38,40,42-51H2,1-6H3,(H,103,114)(H,104,115)(H,105,116)(H,106,118)/b22-21-,41-39+/t52-,56+,57-,58-,59-,60-,61-,62-,63-,64-,65-,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+/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](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](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC