LIPID MAPS

Structure Database (LMSD)

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Common Name

Branched Forssman(d18:1/24:1(15Z))

Systematic Name

GalNAcα1-3GalNAcβ1-3(Galβ1-3GalNAcβ1-4)Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))

Synonyms

LM ID

LMSP0502AT07

Formula

C₉₀H₁₆₀N₄O₃₈

Exact Mass

Calculate m/z

1905.071066

Sum Composition

Hex(4)-HexNAc(3)-Cer 42:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

PDNHHCBDKIIWBC-GPNMQUNMSA-N

InChi (Click to copy)

InChI=1S/C90H160N4O38/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-62(106)94-53(54(105)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)49-119-87-75(116)72(113)78(59(46-99)124-87)127-89-76(117)73(114)79(60(47-100)125-89)128-90-77(118)83(132-86-64(92-51(4)103)81(68(109)57(44-97)122-86)130-84-63(91-50(3)102)70(111)66(107)55(42-95)120-84)80(61(48-101)126-90)129-85-65(93-52(5)104)82(69(110)58(45-98)121-85)131-88-74(115)71(112)67(108)56(43-96)123-88/h20-21,38,40,53-61,63-90,95-101,105,107-118H,6-19,22-37,39,41-49H2,1-5H3,(H,91,102)(H,92,103)(H,93,104)(H,94,106)/b21-20-,40-38+/t53-,54+,55+,56+,57+,58+,59+,60+,61+,63+,64+,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+/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(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC