LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3Galβ1-4GlcNAcβ1-3(Fucα1-2Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0505EF01

Formula

C₁₀₂H₁₇₉N₅O₅₂

Exact Mass

Calculate m/z

2306.151625

Sum Composition

Hex(5)-HexNAc(4)-Fuc-Cer 34:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

ANEADWUALKHLPG-JRRALALASA-N

InChi (Click to copy)

InChI=1S/C102H179N5O52/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-52(120)51(107-62(121)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)44-140-97-81(136)79(134)88(60(43-115)150-97)154-100-83(138)90(71(126)56(39-111)145-100)157-95-65(105-49(6)118)76(131)86(59(42-114)148-95)153-101-84(139)91(158-96-66(106-50(7)119)75(130)85(58(41-113)149-96)152-99-82(137)89(70(125)55(38-110)144-99)156-94-63(103-47(4)116)73(128)68(123)53(36-108)143-94)72(127)61(151-101)45-141-93-64(104-48(5)117)74(129)87(57(40-112)147-93)155-102-92(78(133)69(124)54(37-109)146-102)159-98-80(135)77(132)67(122)46(3)142-98/h32,34,46,51-61,63-102,108-115,120,122-139H,8-31,33,35-45H2,1-7H3,(H,103,116)(H,104,117)(H,105,118)(H,106,119)(H,107,121)/b34-32+/t46-,51+,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,63-,64-,65-,66-,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]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]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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC