LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

type II B antigen(d18:1/24:1(15Z))

Systematic Name

Galα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))

Synonyms

LM ID

LMSP0505AE07

Formula

C₈₀H₁₄₄N₂O₃₂

Exact Mass

Calculate m/z

1644.970228

Sum Composition

Hex(4)-HexNAc-Fuc-Cer 42:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

DLMCNWQZVCFJLX-RAKAQLQESA-N

InChi (Click to copy)

InChI=1S/C80H144N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-56(90)82-49(50(89)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)46-103-76-68(101)65(98)71(55(45-87)109-76)110-79-69(102)72(60(93)52(42-84)106-79)112-75-57(81-48(4)88)62(95)70(54(44-86)108-75)111-80-74(114-77-66(99)63(96)58(91)47(3)104-77)73(61(94)53(43-85)107-80)113-78-67(100)64(97)59(92)51(41-83)105-78/h19-20,37,39,47,49-55,57-80,83-87,89,91-102H,5-18,21-36,38,40-46H2,1-4H3,(H,81,88)(H,82,90)/b20-19-,39-37+/t47-,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+,80+/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]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]4O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC