LIPID MAPS

Structure Database (LMSD)

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Systematic Name

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

Synonyms

LM ID

LMSP0504BJ02

Formula

C₁₀₄H₁₈₃N₅O₅₂

Exact Mass

Calculate m/z

2334.182925

Sum Composition

Hex(5)-HexNAc(4)-Fuc-Cer 36:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

YVYZNINVMGVHHP-CCBNXXQASA-N

InChi (Click to copy)

InChI=1S/C104H183N5O52/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-64(123)109-53(54(122)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)46-142-99-83(138)81(136)87(62(45-117)152-99)154-101-84(139)92(76(131)60(43-115)149-101)159-97-68(108-52(7)121)90(74(129)59(42-114)147-97)156-103-86(141)93(160-98-67(107-51(6)120)89(73(128)58(41-113)148-98)155-102-85(140)91(75(130)61(44-116)150-102)158-96-65(105-49(4)118)78(133)70(125)55(38-110)146-96)77(132)63(153-103)47-143-95-66(106-50(5)119)88(72(127)57(40-112)145-95)157-104-94(80(135)71(126)56(39-111)151-104)161-100-82(137)79(134)69(124)48(3)144-100/h34,36,48,53-63,65-104,110-117,122,124-141H,8-33,35,37-47H2,1-7H3,(H,105,118)(H,106,119)(H,107,120)(H,108,121)(H,109,123)/b36-34+/t48-,53+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,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+,103+,104+/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](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](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]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(=O)C)[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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC