LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcβ1-3(Fucα2-3Galβ1-3GalNAcβ1-4)Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0502BN05

Formula

C₈₈H₁₅₉N₃O₃₇

Exact Mass

Calculate m/z

1850.065252

Sum Composition

Hex(4)-HexNAc(2)-Fuc-Cer 42:1;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)

QARSPSXYPZESBH-UVNXRAGISA-N

InChi (Click to copy)

InChI=1S/C88H159N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-60(101)91-52(53(100)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)48-115-85-71(110)69(108)75(57(45-95)120-85)124-86-72(111)70(109)76(58(46-96)121-86)125-88-74(113)80(128-83-61(89-50(4)98)67(106)64(103)54(42-92)117-83)77(59(47-97)122-88)126-84-62(90-51(5)99)78(65(104)55(43-93)118-84)127-87-73(112)79(66(105)56(44-94)119-87)123-81-68(107)63(102)49(3)116-82(81)114/h38,40,49,52-59,61-88,92-97,100,102-114H,6-37,39,41-48H2,1-5H3,(H,89,98)(H,90,99)(H,91,101)/b40-38+/t49-,52-,53+,54+,55+,56+,57+,58+,59+,61+,62+,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+/m0/s1

SMILES (Click to copy)

[C@](CO[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]3[C@H](O)[C@@H](O[C@H]4[C@@H]([C@@H](O)[C@@H](O)[C@@H](CO)O4)NC(C)=O)[C@@H](O[C@H]4[C@@H]([C@@H](O[C@H]5[C@H](O)[C@@H](O[C@@H]6[C@H](O)O[C@@H](C)[C@@H](O)[C@H]6O)[C@@H](O)[C@@H](CO)O5)[C@@H](O)[C@@H](CO)O4)NC(C)=O)[C@@H](CO)O3)[C@@H](CO)O2)[C@@H](CO)O1)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC