LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

type IV A antigen(d18:1/22:0)

Systematic Name

GalNAcα1-3(Fucα1-2)Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0502AJ04

Formula

C₈₆H₁₅₅N₃O₃₇

Exact Mass

Calculate m/z

1822.033952

Sum Composition

Hex(4)-HexNAc(2)-Fuc-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

Filter by species:

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

String Representations

InChiKey (Click to copy)

LMXUVHDNFQOZFU-WTENXVMKSA-N

InChi (Click to copy)

InChI=1S/C86H155N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-58(99)89-50(51(98)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)46-113-82-71(110)68(107)74(56(44-94)119-82)121-84-72(111)69(108)75(57(45-95)120-84)122-85-73(112)77(64(103)54(42-92)117-85)124-81-60(88-49(5)97)76(63(102)53(41-91)116-81)123-86-79(126-83-70(109)67(106)61(100)47(3)114-83)78(65(104)55(43-93)118-86)125-80-59(87-48(4)96)66(105)62(101)52(40-90)115-80/h36,38,47,50-57,59-86,90-95,98,100-112H,6-35,37,39-46H2,1-5H3,(H,87,96)(H,88,97)(H,89,99)/b38-36+/t47-,50+,51-,52-,53-,54-,55-,56-,57-,59-,60-,61-,62+,63+,64+,65+,66-,67-,68-,69-,70+,71-,72-,73-,74-,75+,76-,77+,78+,79-,80-,81+,82-,83-,84+,85-,86+/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]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]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(=O)C)[C@H]5O[C@H]5O[C@H](C)[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