LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

Branched Forssman(d18:1/22:0)

Systematic Name

GalNAcα1-3GalNAcβ1-3(Galβ1-3GalNAcβ1-4)Galα1-4Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0502AT04

Formula

C₈₈H₁₅₈N₄O₃₈

Exact Mass

Calculate m/z

1879.055416

Sum Composition

Hex(4)-HexNAc(3)-Cer 40:1;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)

XYLSRWQGFBAEQK-XQSSNSFJSA-N

InChi (Click to copy)

InChI=1S/C88H158N4O38/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-60(104)92-51(52(103)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)47-117-85-73(114)70(111)76(57(44-97)122-85)125-87-74(115)71(112)77(58(45-98)123-87)126-88-75(116)81(130-84-62(90-49(4)101)79(66(107)55(42-95)120-84)128-82-61(89-48(3)100)68(109)64(105)53(40-93)118-82)78(59(46-99)124-88)127-83-63(91-50(5)102)80(67(108)56(43-96)119-83)129-86-72(113)69(110)65(106)54(41-94)121-86/h36,38,51-59,61-88,93-99,103,105-116H,6-35,37,39-47H2,1-5H3,(H,89,100)(H,90,101)(H,91,102)(H,92,104)/b38-36+/t51-,52+,53+,54+,55+,56+,57+,58+,59+,61+,62+,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+/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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC