LIPID MAPS

Structure Database (LMSD)

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Common Name

SSEA-4 antigen(d18:1/16:0)

Systematic Name

NeuAcα2-3Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0601AB01

Formula

C₇₇H₁₃₇N₃O₃₆

Exact Mass

Calculate m/z

1679.898187

Sum Composition

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

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

CTPCDHQUBGDQLV-WFOHUXFMSA-N

InChi (Click to copy)

InChI=1S/C77H137N3O36/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-44(89)43(80-52(92)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)40-105-72-61(99)59(97)65(50(38-85)109-72)111-73-62(100)60(98)66(51(39-86)110-73)112-74-63(101)69(57(95)48(36-83)107-74)114-71-54(79-42(4)88)67(56(94)47(35-82)106-71)113-75-64(102)70(58(96)49(37-84)108-75)116-77(76(103)104)33-45(90)53(78-41(3)87)68(115-77)55(93)46(91)34-81/h29,31,43-51,53-75,81-86,89-91,93-102H,5-28,30,32-40H2,1-4H3,(H,78,87)(H,79,88)(H,80,92)(H,103,104)/b31-29+/t43-,44+,45-,46+,47+,48+,49+,50+,51+,53+,54+,55+,56-,57-,58-,59+,60+,61+,62+,63+,64+,65+,66-,67+,68+,69-,70-,71-,72+,73-,74+,75-,77-/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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC