LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

type I A antigen(d18:1/16:0)

Systematic Name

GalNAcα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0504AF01

Formula

C₇₄H₁₃₃N₃O₃₂

Exact Mass

Calculate m/z

1575.887227

Sum Composition

Hex(3)-HexNAc(2)-Fuc-Cer 34:1;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)

JJEDAVUKWMIMHM-OKTNSNHKSA-N

InChi (Click to copy)

InChI=1S/C74H133N3O32/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-44(85)43(77-50(86)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)39-98-71-62(96)60(94)64(49(38-82)104-71)105-73-63(97)66(56(90)47(36-80)102-73)107-70-52(76-42(5)84)65(55(89)46(35-79)101-70)106-74-68(109-72-61(95)59(93)53(87)40(3)99-72)67(57(91)48(37-81)103-74)108-69-51(75-41(4)83)58(92)54(88)45(34-78)100-69/h30,32,40,43-49,51-74,78-82,85,87-97H,6-29,31,33-39H2,1-5H3,(H,75,83)(H,76,84)(H,77,86)/b32-30+/t40-,43+,44-,45-,46-,47-,48-,49-,51-,52-,53-,54+,55-,56+,57+,58-,59-,60-,61+,62-,63-,64-,65-,66+,67+,68-,69-,70+,71-,72-,73+,74+/m1/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](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]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC