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NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3(Galalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0)

PropertiesImage
MNX_IDMNXM28991 Image of MNXM28991
referencelipidmapsM:LMSP0601FZ04
formulaC117H205N5O60
global charge0
mol weight2641.902
InChIKeySYFGQIWAXKXLSY-JKKZLIOPSA-N
InChIInChI=1S/C117H205N5O60/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-72(139)122-59(60(136)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)52-161-109-92(155)89(152)99(70(51-131)171-109)175-112-93(156)101(80(143)64(45-125)165-112)177-107-75(120-57(6)134)85(148)96(68(49-129)169-107)173-113-94(157)102(178-108-76(121-58(7)135)86(149)97(69(50-130)170-108)174-114-95(158)103(81(144)65(46-126)166-114)182-117(116(159)160)42-61(137)73(118-55(4)132)100(181-117)78(141)62(138)43-123)83(146)71(172-113)53-162-106-74(119-56(5)133)84(147)98(67(48-128)168-106)176-115-105(180-110-90(153)87(150)77(140)54(3)163-110)104(82(145)66(47-127)167-115)179-111-91(154)88(151)79(142)63(44-124)164-111/h38,40,54,59-71,73-115,123-131,136-138,140-158H,8-37,39,41-53H2,1-7H3,(H,118,132)(H,119,133)(H,120,134)(H,121,135)(H,122,139)(H,159,160)/b40-38+/t54-,59+,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+,117+/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]7O)[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@]7(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O7)[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/C117H205N5O60/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-72(139)122-59(60(136)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)52-161-109-92(155)89(152)99(70(51-131)171-109)175-112-93(156)101(80(143)64(45-125)165-112)177-107-75(120-57(6)134)85(148)96(68(49-129)169-107)173-113-94(157)102(178-108-76(121-58(7)135)86(149)97(69(50-130)170-108)174-114-95(158)103(81(144)65(46-126)166-114)182-117(116(159)160)42-61(137)73(118-55(4)132)100(181-117)78(141)62(138)43-123)83(146)71(172-113)53-162-106-74(119-56(5)133)84(147)98(67(48-128)168-106)176-115-105(180-110-90(153)87(150)77(140)54(3)163-110)104(82(145)66(47-127)167-115)179-111-91(154)88(151)79(142)63(44-124)164-111/h38,40,54,59-71,73-115,123-131,136-138,140-158H,8-37,39,41-53H2,1-7H3,(H,118,132)(H,119,133)(H,120,134)(H,121,135)(H,122,139)(H,159,160)/b40-38+/t54-,59+,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+,117+/m1/s1 Image of MNXM28991
SMILES (mnx)[CH3:1][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][CH2:41][C:72](=[N:122][C@@H:59]([CH2:52][O:161][C@H:109]1[C@H:92]([OH:155])[C@@H:89]([OH:152])[C@H:99]([O:175][C@H:112]2[C@H:93]([OH:156])[C@@H:101]([O:177][C@H:107]3[C@H:75]([N:120]=[C:57]([CH3:6])[OH:134])[C@@H:85]([OH:148])[C@H:96]([O:173][C@H:113]4[C@H:94]([OH:157])[C@@H:102]([O:178][C@H:108]5[C@H:76]([N:121]=[C:58]([CH3:7])[OH:135])[C@@H:86]([OH:149])[C@H:97]([O:174][C@H:114]6[C@H:95]([OH:158])[C@@H:103]([O:182][C@:117]7([C:116](=[O:159])[OH:160])[CH2:42][C@H:61]([OH:137])[C@@H:73]([N:118]=[C:55]([CH3:4])[OH:132])[C@H:100]([C@@H:78]([C@@H:62]([CH2:43][OH:123])[OH:138])[OH:141])[O:181]7)[C@@H:81]([OH:144])[C@@H:65]([CH2:46][OH:126])[O:166]6)[C@@H:69]([CH2:50][OH:130])[O:170]5)[C@@H:83]([OH:146])[C@@H:71]([CH2:53][O:162][C@H:106]5[C@H:74]([N:119]=[C:56]([CH3:5])[OH:133])[C@@H:84]([OH:147])[C@H:98]([O:176][C@H:115]6[C@H:105]([O:180][C@@H:110]7[C@@H:90]([OH:153])[C@H:87]([OH:150])[C@H:77]([OH:140])[C@@H:54]([CH3:3])[O:163]7)[C@@H:104]([O:179][C@@H:111]7[C@H:91]([OH:154])[C@@H:88]([OH:151])[C@@H:79]([OH:142])[C@@H:63]([CH2:44][OH:124])[O:164]7)[C@@H:82]([OH:145])[C@@H:66]([CH2:47][OH:127])[O:167]6)[C@@H:67]([CH2:48][OH:128])[O:168]5)[O:172]4)[C@@H:68]([CH2:49][OH:129])[O:169]3)[C@@H:80]([OH:143])[C@@H:64]([CH2:45][OH:125])[O:165]2)[C@@H:70]([CH2:51][OH:131])[O:171]1)[C@@H:60](/[CH:40]=[CH:38]/[CH2:36][CH2:34][CH2:32][CH2:30][CH2:28][CH2:21][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH3:2])[OH:136])[OH:139]
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:LMSP0601FZ04
lipidmapsM:LMSP0601FZ04
SYFGQIWAXKXLSY-JKKZLIOPSA-N
NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3(Galalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0)
Hex(6)-HexNAc(3)-Fuc-NeuAc-Cer 40:1
O2