LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GlcNAcβ1-3Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0505BP02

Formula

C₁₀₄H₁₈₃N₅O₅₃

Exact Mass

Calculate m/z

2350.17784

Sum Composition

Hex(6)-HexNAc(4)-Cer 36:1;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)

SGZSEMNXPYDMMN-IWVMIMAQSA-N

InChi (Click to copy)

InChI=1S/C104H183N5O53/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-64(124)109-52(53(123)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)46-143-99-82(138)80(136)90(62(45-118)153-99)158-103-84(140)92(72(128)57(40-113)149-103)160-97-67(107-50(5)121)78(134)89(61(44-117)151-97)157-104-86(142)94(161-98-68(108-51(6)122)77(133)88(60(43-116)152-98)156-101-83(139)91(71(127)56(39-112)147-101)159-96-65(105-48(3)119)75(131)69(125)54(37-110)145-96)74(130)63(154-104)47-144-95-66(106-49(4)120)76(132)87(59(42-115)150-95)155-102-85(141)93(73(129)58(41-114)148-102)162-100-81(137)79(135)70(126)55(38-111)146-100/h33,35,52-63,65-104,110-118,123,125-142H,7-32,34,36-47H2,1-6H3,(H,105,119)(H,106,120)(H,107,121)(H,108,122)(H,109,124)/b35-33+/t52-,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-/m0/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]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC