LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Systematic Name

Galα1-3(NeuAcα2-3(GalNAcβ1-4)Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0601GR05

Formula

C₉₃H₁₆₆N₄O₄₁

Exact Mass

Calculate m/z

1995.102761

Sum Composition

Hex(4)-HexNAc(2)-NeuAc-Cer 42:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

CMFZLEMLAYOOCR-UHDXCKBYSA-N

InChi (Click to copy)

InChI=1S/C93H166N4O41/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-64(110)97-54(55(107)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)49-125-88-77(120)75(118)81(61(47-102)130-88)134-90-78(121)84(136-89-76(119)74(117)70(113)59(45-100)128-89)71(114)63(132-90)50-126-86-67(96-53(5)106)73(116)80(60(46-101)129-86)133-91-79(122)85(82(62(48-103)131-91)135-87-66(95-52(4)105)72(115)69(112)58(44-99)127-87)138-93(92(123)124)42-56(108)65(94-51(3)104)83(137-93)68(111)57(109)43-98/h38,40,54-63,65-91,98-103,107-109,111-122H,6-37,39,41-50H2,1-5H3,(H,94,104)(H,95,105)(H,96,106)(H,97,110)(H,123,124)/b40-38+/t54-,55+,56-,57+,58+,59+,60+,61+,62+,63+,65+,66+,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-,93-/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]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC