LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0505BO03

Formula

C₉₈H₁₇₄N₄O₄₈

Exact Mass

Calculate m/z

2175.129766

Sum Composition

Hex(6)-HexNAc(3)-Cer 38:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

RIBZEHLBPULMFE-PKEGCMSQSA-N

InChi (Click to copy)

InChI=1S/C98H174N4O48/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-62(115)102-51(52(114)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)46-133-93-79(129)76(126)86(60(45-110)142-93)147-97-80(130)87(68(118)55(40-105)138-97)148-91-65(101-50(5)113)73(123)85(59(44-109)141-91)146-98-82(132)89(149-92-64(100-49(4)112)72(122)84(58(43-108)140-92)144-94-77(127)74(124)66(116)53(38-103)135-94)70(120)61(143-98)47-134-90-63(99-48(3)111)71(121)83(57(42-107)139-90)145-96-81(131)88(69(119)56(41-106)137-96)150-95-78(128)75(125)67(117)54(39-104)136-95/h34,36,51-61,63-98,103-110,114,116-132H,6-33,35,37-47H2,1-5H3,(H,99,111)(H,100,112)(H,101,113)(H,102,115)/b36-34+/t51-,52+,53+,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+,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]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC