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GalNAcalpha1-3Galbeta1-4GlcNAcbeta1-3(Fucalpha1-2(GalNAcalpha1-3)Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0)

PropertiesImage
MNX_IDMNXM26687 Image of MNXM26687
referencelipidmapsM:LMSP0505DZ04
formulaC116H204N6O57
global charge0
mol weight2594.893
InChIKeyOJZUHNLIJVKIOM-ZVOLZPSMSA-N
InChIInChI=1S/C116H204N6O57/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-72(138)122-60(61(137)41-39-37-35-33-31-29-22-20-18-16-14-12-10-2)52-158-111-93(154)91(152)100(70(51-131)169-111)173-114-95(156)102(82(143)65(46-126)164-114)176-109-76(120-58(7)135)89(150)98(69(50-130)167-109)172-115-96(157)103(177-110-77(121-59(8)136)88(149)97(68(49-129)168-110)171-113-94(155)101(81(142)64(45-125)163-113)175-107-73(117-55(4)132)85(146)79(140)62(43-123)161-107)84(145)71(170-115)53-159-106-75(119-57(6)134)87(148)99(67(48-128)166-106)174-116-105(179-112-92(153)90(151)78(139)54(3)160-112)104(83(144)66(47-127)165-116)178-108-74(118-56(5)133)86(147)80(141)63(44-124)162-108/h39,41,54,60-71,73-116,123-131,137,139-157H,9-38,40,42-53H2,1-8H3,(H,117,132)(H,118,133)(H,119,134)(H,120,135)(H,121,136)(H,122,138)/b41-39+/t54-,60+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,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+/m1/s1
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](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]7NC(C)=O)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(C)=O)[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]7NC(C)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC
MNX internals
InChI (mnx)InChI=1/C116H204N6O57/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-72(138)122-60(61(137)41-39-37-35-33-31-29-22-20-18-16-14-12-10-2)52-158-111-93(154)91(152)100(70(51-131)169-111)173-114-95(156)102(82(143)65(46-126)164-114)176-109-76(120-58(7)135)89(150)98(69(50-130)167-109)172-115-96(157)103(177-110-77(121-59(8)136)88(149)97(68(49-129)168-110)171-113-94(155)101(81(142)64(45-125)163-113)175-107-73(117-55(4)132)85(146)79(140)62(43-123)161-107)84(145)71(170-115)53-159-106-75(119-57(6)134)87(148)99(67(48-128)166-106)174-116-105(179-112-92(153)90(151)78(139)54(3)160-112)104(83(144)66(47-127)165-116)178-108-74(118-56(5)133)86(147)80(141)63(44-124)162-108/h39,41,54,60-71,73-116,123-131,137,139-157H,9-38,40,42-53H2,1-8H3,(H,117,132)(H,118,133)(H,119,134)(H,120,135)(H,121,136)(H,122,138)/b41-39+/t54-,60+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,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+/m1/s1 Image of MNXM26687
SMILES (mnx)[CH3:1][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][CH2:42][C:72](=[N:122][C@@H:60]([CH2:52][O:158][C@H:111]1[C@H:93]([OH:154])[C@@H:91]([OH:152])[C@H:100]([O:173][C@H:114]2[C@H:95]([OH:156])[C@@H:102]([O:176][C@H:109]3[C@H:76]([N:120]=[C:58]([CH3:7])[OH:135])[C@@H:89]([OH:150])[C@H:98]([O:172][C@H:115]4[C@H:96]([OH:157])[C@@H:103]([O:177][C@H:110]5[C@H:77]([N:121]=[C:59]([CH3:8])[OH:136])[C@@H:88]([OH:149])[C@H:97]([O:171][C@H:113]6[C@H:94]([OH:155])[C@@H:101]([O:175][C@@H:107]7[C@H:73]([N:117]=[C:55]([CH3:4])[OH:132])[C@@H:85]([OH:146])[C@@H:79]([OH:140])[C@@H:62]([CH2:43][OH:123])[O:161]7)[C@@H:81]([OH:142])[C@@H:64]([CH2:45][OH:125])[O:163]6)[C@@H:68]([CH2:49][OH:129])[O:168]5)[C@@H:84]([OH:145])[C@@H:71]([CH2:53][O:159][C@H:106]5[C@H:75]([N:119]=[C:57]([CH3:6])[OH:134])[C@@H:87]([OH:148])[C@H:99]([O:174][C@H:116]6[C@H:105]([O:179][C@@H:112]7[C@@H:92]([OH:153])[C@H:90]([OH:151])[C@H:78]([OH:139])[C@@H:54]([CH3:3])[O:160]7)[C@@H:104]([O:178][C@@H:108]7[C@H:74]([N:118]=[C:56]([CH3:5])[OH:133])[C@@H:86]([OH:147])[C@@H:80]([OH:141])[C@@H:63]([CH2:44][OH:124])[O:162]7)[C@@H:83]([OH:144])[C@@H:66]([CH2:47][OH:127])[O:165]6)[C@@H:67]([CH2:48][OH:128])[O:166]5)[O:170]4)[C@@H:69]([CH2:50][OH:130])[O:167]3)[C@@H:82]([OH:143])[C@@H:65]([CH2:46][OH:126])[O:164]2)[C@@H:70]([CH2:51][OH:131])[O:169]1)[C@@H:61](/[CH:41]=[CH:39]/[CH2:37][CH2:35][CH2:33][CH2:31][CH2:29][CH2:22][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH3:2])[OH:137])[OH:138]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

lipidmaps:LMSP0505DZ04
lipidmapsM:LMSP0505DZ04
OJZUHNLIJVKIOM-ZVOLZPSMSA-N
GalNAcalpha1-3Galbeta1-4GlcNAcbeta1-3(Fucalpha1-2(GalNAcalpha1-3)Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0)
Hex(5)-HexNAc(5)-Fuc-Cer 40:1
O2