LIPID MAPS

Systematic Name

Galα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3(Galα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)

LM ID

LMSP0505AT03

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

2629.298411

Formula

C₁₁₆H₂₀₄N₄O₆₁

Download as...

MDLMOL SDF CSV TSV PNG

MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Classification

String Representations

InChiKey (Click to copy)

RLGVILRESPRFGT-VEDFLTKMSA-N

InChi (Click to copy)

InChI=1S/C116H204N4O61/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-68(134)120-56(57(133)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)49-158-108-92(155)87(150)98(66(48-129)170-108)173-113-93(156)99(76(139)60(42-123)164-113)176-106-70(118-54(6)131)81(144)95(64(46-127)168-106)172-114-94(157)100(177-107-71(119-55(7)132)82(145)97(65(47-128)169-107)175-116-104(181-110-89(152)84(147)73(136)52(4)161-110)102(78(141)62(44-125)166-116)179-112-91(154)86(149)75(138)59(41-122)163-112)79(142)67(171-114)50-159-105-69(117-53(5)130)80(143)96(63(45-126)167-105)174-115-103(180-109-88(151)83(146)72(135)51(3)160-109)101(77(140)61(43-124)165-115)178-111-90(153)85(148)74(137)58(40-121)162-111/h36,38,51-52,56-67,69-116,121-129,133,135-157H,8-35,37,39-50H2,1-7H3,(H,117,130)(H,118,131)(H,119,132)(H,120,134)/b38-36+/t51?,52?,56-,57+,58?,59?,60?,61?,62?,63?,64?,65?,66?,67?,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-,101-,102-,103?,104?,105+,106-,107-,108+,109+,110+,111-,112?,113-,114-,115-,116-/m0/s1

SMILES (Click to copy)

CC1O[C@@H](OC2[C@H](O[C@H]3OC(CO)[C@@H](O)[C@@H](O)C3O)[C@H](O)C(CO)O[C@@H]2O[C@H]2C(CO)O[C@H](OCC3O[C@H](O[C@H]4C(CO)O[C@H](O[C@H]5C(O)[C@@H](O[C@H]6C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]6O)OC(CO)[C@H]5O)C(NC(C)=O)[C@@H]4O)C(O)[C@H](O[C@H]4OC(CO)[C@H](O[C@H]5OC(CO)[C@@H](O)[C@@H](O[C@@H]6OC(CO)[C@@H](O)[C@@H](O)C6O)C5O[C@@H]5OC(C)[C@H](O)C(O)[C@H]5O)[C@@H](O)C4NC(C)=O)[C@@H]3O)C(NC(C)=O)[C@@H]2O)[C@H](O)C(O)[C@H]1O