LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3Galβ1-3GlcNAcβ1-3(Galβ1-3GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0504BI02

Formula

C₉₈H₁₇₃N₅O₄₈

Exact Mass

Calculate m/z

2188.125015

Sum Composition

Hex(5)-HexNAc(4)-Cer 36:1;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)

KUQNYNQJIADDLA-ACENDROGSA-N

InChi (Click to copy)

InChI=1S/C98H173N5O48/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-62(117)103-51(52(116)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)45-134-94-79(130)77(128)83(60(44-111)143-94)145-96-80(131)88(73(124)58(42-109)141-96)150-92-66(102-50(6)115)86(71(122)57(41-108)138-92)148-98-82(133)89(74(125)61(144-98)46-135-90-64(100-48(4)113)84(69(120)55(39-106)136-90)146-95-78(129)76(127)68(119)54(38-105)140-95)151-93-65(101-49(5)114)85(70(121)56(40-107)139-93)147-97-81(132)87(72(123)59(43-110)142-97)149-91-63(99-47(3)112)75(126)67(118)53(37-104)137-91/h33,35,51-61,63-98,104-111,116,118-133H,7-32,34,36-46H2,1-6H3,(H,99,112)(H,100,113)(H,101,114)(H,102,115)(H,103,117)/b35-33+/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](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5NC(=O)C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[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]7NC(=O)C)[C@H]6O)[C@H]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC