LIPID MAPS

Structure Database (LMSD)

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Systematic Name

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

Synonyms

LM ID

LMSP0502AZ04

Formula

C₉₆H₁₇₂N₂O₄₈

Exact Mass

Calculate m/z

2121.107968

Sum Composition

Hex(8)-HexNAc-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)

ZTENSSIPZZFOLE-QBOKUVRYSA-N

InChi (Click to copy)

InChI=1S/C96H172N2O48/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-60(110)98-49(50(109)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)47-129-89-72(121)70(119)80(58(45-106)137-89)139-90-73(122)71(120)81(59(46-107)138-90)140-91-75(124)83(64(113)53(40-101)131-91)142-93-77(126)85(66(115)55(42-103)133-93)144-95-79(128)87(68(117)57(44-105)135-95)146-96-78(127)86(67(116)56(43-104)136-96)145-94-76(125)84(65(114)54(41-102)134-94)143-92-74(123)82(63(112)52(39-100)132-92)141-88-61(97-48(3)108)69(118)62(111)51(38-99)130-88/h34,36,49-59,61-96,99-107,109,111-128H,4-33,35,37-47H2,1-3H3,(H,97,108)(H,98,110)/b36-34+/t49-,50+,51+,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-,89+,90-,91+,92+,93+,94+,95+,96+/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](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]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O[C@H]8O[C@H](CO)[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9NC(=O)C)[C@H]8O)[C@H]7O)[C@H]6O)[C@H]5O)[C@H]4O)[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