LIPID MAPS

Structure Database (LMSD)

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Common Name

P antigen(d18:1/22:0)

Systematic Name

GalNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0505BN04

Formula

C₇₄H₁₃₅N₃O₂₈

Exact Mass

Calculate m/z

1513.923217

Sum Composition

Hex(3)-HexNAc(2)-Cer 40:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

WJMOTBUJSOHPKT-MPFNYGGISA-N

InChi (Click to copy)

InChI=1S/C74H135N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-54(86)77-47(48(85)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)44-96-72-63(93)62(92)67(53(43-82)101-72)103-74-65(95)69(59(89)51(41-80)99-74)105-71-56(76-46(4)84)61(91)66(52(42-81)100-71)102-73-64(94)68(58(88)50(40-79)98-73)104-70-55(75-45(3)83)60(90)57(87)49(39-78)97-70/h35,37,47-53,55-74,78-82,85,87-95H,5-34,36,38-44H2,1-4H3,(H,75,83)(H,76,84)(H,77,86)/b37-35+/t47-,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-/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](O[C@@H]3O[C@H](CO)[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]5NC(=O)C)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC