LIPID MAPS

Structure Database (LMSD)

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Common Name

SSEA-4 antigen(d18:1/18:0)

Systematic Name

NeuAcα2-3Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0601AB02

Formula

C₇₉H₁₄₁N₃O₃₆

Exact Mass

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1707.929487

Sum Composition

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

Status

Active (generated by computational methods)

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Classification

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String Representations

InChiKey (Click to copy)

OOYAYRQZFOFIAP-FPHOADMUSA-N

InChi (Click to copy)

InChI=1S/C79H141N3O36/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-54(94)82-45(46(91)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)42-107-74-63(101)61(99)67(52(40-87)111-74)113-75-64(102)62(100)68(53(41-88)112-75)114-76-65(103)71(59(97)50(38-85)109-76)116-73-56(81-44(4)90)69(58(96)49(37-84)108-73)115-77-66(104)72(60(98)51(39-86)110-77)118-79(78(105)106)35-47(92)55(80-43(3)89)70(117-79)57(95)48(93)36-83/h31,33,45-53,55-77,83-88,91-93,95-104H,5-30,32,34-42H2,1-4H3,(H,80,89)(H,81,90)(H,82,94)(H,105,106)/b33-31+/t45-,46+,47-,48+,49+,50+,51+,52+,53+,55+,56+,57+,58-,59-,60-,61+,62+,63+,64+,65+,66+,67+,68-,69+,70+,71-,72-,73-,74+,75-,76+,77-,79-/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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC