LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galα1-3Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0505CO01

Formula

C₁₀₀H₁₇₆N₄O₅₃

Exact Mass

Calculate m/z

2281.119991

Sum Composition

Hex(7)-HexNAc(3)-Cer 34:1;O2

Status

Computationally Generated

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

ZSICDSZIVPYLPB-OFHIEXBOSA-N

InChi (Click to copy)

InChI=1S/C100H176N4O53/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-49(117)48(104-60(118)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)43-138-94-78(133)75(130)86(58(42-113)148-94)153-99-79(134)87(66(121)52(36-107)144-99)154-92-62(102-46(4)115)72(127)85(57(41-112)146-92)152-100-82(137)90(155-93-63(103-47(5)116)71(126)84(56(40-111)147-93)151-98-81(136)89(68(123)54(38-109)143-98)157-96-77(132)74(129)65(120)51(35-106)141-96)69(124)59(149-100)44-139-91-61(101-45(3)114)70(125)83(55(39-110)145-91)150-97-80(135)88(67(122)53(37-108)142-97)156-95-76(131)73(128)64(119)50(34-105)140-95/h30,32,48-59,61-100,105-113,117,119-137H,6-29,31,33-44H2,1-5H3,(H,101,114)(H,102,115)(H,103,116)(H,104,118)/b32-30+/t48-,49+,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+,97-,98-,99-,100-/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]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]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC