LIPID MAPS

Structure Database (LMSD)

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Common Name

SSEA-4 antigen(d18:1/24:1(15Z))

Systematic Name

NeuAcα2-3Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))

Synonyms

LM ID

LMSP0601AB07

Formula

C₈₅H₁₅₁N₃O₃₆

Exact Mass

Calculate m/z

1790.007737

Sum Composition

Hex(4)-HexNAc-NeuAc-Cer 42:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

SMEUXGWMJZOEDN-XOZCVLSVSA-N

InChi (Click to copy)

InChI=1S/C85H151N3O36/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-60(100)88-51(52(97)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)48-113-80-69(107)67(105)73(58(46-93)117-80)119-81-70(108)68(106)74(59(47-94)118-81)120-82-71(109)77(65(103)56(44-91)115-82)122-79-62(87-50(4)96)75(64(102)55(43-90)114-79)121-83-72(110)78(66(104)57(45-92)116-83)124-85(84(111)112)41-53(98)61(86-49(3)95)76(123-85)63(101)54(99)42-89/h19-20,37,39,51-59,61-83,89-94,97-99,101-110H,5-18,21-36,38,40-48H2,1-4H3,(H,86,95)(H,87,96)(H,88,100)(H,111,112)/b20-19-,39-37+/t51-,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-,85-/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]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@]6(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C6)C(O)=O)[C@H]5O)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC