LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

SSEA-4 antigen(d18:1/20:0)

Systematic Name

NeuAcα2-3Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0601AB03

Formula

C₈₁H₁₄₅N₃O₃₆

Exact Mass

Calculate m/z

1735.960787

Sum Composition

Hex(4)-HexNAc-NeuAc-Cer 38:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

Reactions

Filter by species:

Click on an edge to display the reaction(s).

String Representations

InChiKey (Click to copy)

QVUZXIUQAMFOAX-WMHBRCIFSA-N

InChi (Click to copy)

InChI=1S/C81H145N3O36/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-56(96)84-47(48(93)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)44-109-76-65(103)63(101)69(54(42-89)113-76)115-77-66(104)64(102)70(55(43-90)114-77)116-78-67(105)73(61(99)52(40-87)111-78)118-75-58(83-46(4)92)71(60(98)51(39-86)110-75)117-79-68(106)74(62(100)53(41-88)112-79)120-81(80(107)108)37-49(94)57(82-45(3)91)72(119-81)59(97)50(95)38-85/h33,35,47-55,57-79,85-90,93-95,97-106H,5-32,34,36-44H2,1-4H3,(H,82,91)(H,83,92)(H,84,96)(H,107,108)/b35-33+/t47-,48+,49-,50+,51+,52+,53+,54+,55+,57+,58+,59+,60-,61-,62-,63+,64+,65+,66+,67+,68+,69+,70-,71+,72+,73-,74-,75-,76+,77-,78+,79-,81-/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC