LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

Branched Forssman(d18:1/26:0)

Systematic Name

GalNAcα1-3GalNAcβ1-3(Galβ1-3GalNAcβ1-4)Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:0)

Synonyms

LM ID

LMSP0502AT06

Formula

C₉₂H₁₆₆N₄O₃₈

Exact Mass

Calculate m/z

1935.118016

Sum Composition

Hex(4)-HexNAc(3)-Cer 44:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

RTFVEFQVMZNVBO-CMPPZPGASA-N

InChi (Click to copy)

InChI=1S/C92H166N4O38/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-64(108)96-55(56(107)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)51-121-89-77(118)74(115)80(61(48-101)126-89)129-91-78(119)75(116)81(62(49-102)127-91)130-92-79(120)85(134-88-66(94-53(4)105)83(70(111)59(46-99)124-88)132-86-65(93-52(3)104)72(113)68(109)57(44-97)122-86)82(63(50-103)128-92)131-87-67(95-54(5)106)84(71(112)60(47-100)123-87)133-90-76(117)73(114)69(110)58(45-98)125-90/h40,42,55-63,65-92,97-103,107,109-120H,6-39,41,43-51H2,1-5H3,(H,93,104)(H,94,105)(H,95,106)(H,96,108)/b42-40+/t55-,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-,92+/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]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]4NC(=O)C)[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]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC