LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galβ1-3GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0505AW02

Formula

C₉₆H₁₇₀N₄O₄₇

Exact Mass

Calculate m/z

2131.103551

Sum Composition

Hex(5)-HexNAc(3)-Fuc-Cer 36:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

XJXHBUWFDDFFMQ-LRWQTOGTSA-N

InChi (Click to copy)

InChI=1S/C96H170N4O47/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-60(113)100-50(51(112)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)45-130-91-77(127)74(124)82(59(44-108)139-91)141-95-79(129)85(68(118)55(40-104)135-95)145-88-61(97-47(4)109)70(120)80(57(42-106)137-88)140-94-78(128)84(67(117)54(39-103)134-94)144-89-62(98-48(5)110)71(121)81(58(43-107)138-89)142-96-87(147-92-75(125)72(122)64(114)46(3)131-92)86(69(119)56(41-105)136-96)146-90-63(99-49(6)111)83(66(116)53(38-102)132-90)143-93-76(126)73(123)65(115)52(37-101)133-93/h33,35,46,50-59,61-96,101-108,112,114-129H,7-32,34,36-45H2,1-6H3,(H,97,109)(H,98,110)(H,99,111)(H,100,113)/b35-33+/t46-,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+/m1/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](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]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H]7NC(=O)C)[C@H]6O[C@H]6O[C@H](C)[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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC