LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

I antigen(d18:1/26:1(17Z))

Systematic Name

Galβ1-4GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0505AP08

Formula

C₉₈H₁₇₄N₄O₄₃

Exact Mass

Calculate m/z

2095.155191

Sum Composition

Hex(5)-HexNAc(3)-Cer 44:2;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

String Representations

InChiKey (Click to copy)

AKPNTXUQSFFBBG-FERJDANESA-N

InChi (Click to copy)

InChI=1S/C98H174N4O43/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-66(114)102-56(57(113)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)51-130-94-82(127)79(124)88(64(50-109)138-94)143-97-83(128)89(72(117)60(46-105)134-97)144-92-69(101-55(5)112)76(121)87(63(49-108)137-92)142-98-84(129)90(145-93-68(100-54(4)111)75(120)86(62(48-107)136-93)141-96-81(126)78(123)71(116)59(45-104)133-96)73(118)65(139-98)52-131-91-67(99-53(3)110)74(119)85(61(47-106)135-91)140-95-80(125)77(122)70(115)58(44-103)132-95/h20-21,40,42,56-65,67-98,103-109,113,115-129H,6-19,22-39,41,43-52H2,1-5H3,(H,99,110)(H,100,111)(H,101,112)(H,102,114)/b21-20-,42-40+/t56-,57+,58+,59+,60+,61+,62+,63+,64+,65+,67+,68+,69+,70-,71-,72-,73-,74+,75+,76+,77-,78-,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89-,90-,91+,92-,93-,94+,95-,96-,97-,98-/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]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[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(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC