LIPID MAPS

Structure Database (LMSD)

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Common Name

SSEA-3 antigen(d18:1/22:0)

Systematic Name

Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0502AE04

Formula

C₇₂H₁₃₂N₂O₂₈

Exact Mass

Calculate m/z

1472.896668

Sum Composition

Hex(4)-HexNAc-Cer 40:1;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

Reactions

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String Representations

InChiKey (Click to copy)

XTZHNLNSGFIJRD-QKHFHHTISA-N

InChi (Click to copy)

InChI=1S/C72H132N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-52(82)74-45(46(81)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)43-93-69-61(90)58(87)64(50(41-78)97-69)99-71-62(91)59(88)65(51(42-79)98-71)100-72-63(92)67(56(85)49(40-77)96-72)102-68-53(73-44(3)80)66(55(84)48(39-76)94-68)101-70-60(89)57(86)54(83)47(38-75)95-70/h34,36,45-51,53-72,75-79,81,83-92H,4-33,35,37-43H2,1-3H3,(H,73,80)(H,74,82)/b36-34+/t45-,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+/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@H]5O)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC