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GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-3(GalNAcalpha1-3Galbeta1-3GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0)

PropertiesImage
MNX_IDMNXM23101 Image of MNXM23101
referencelipidmapsM:LMSP0504BN06
formulaC120H212N6O57
global charge0
mol weight2651.001
InChIKeyWFDBUFDREJRCSH-BHLMTKBPSA-N
InChIInChI=1S/C120H212N6O57/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-76(142)126-64(65(141)45-43-41-39-37-35-33-22-20-18-16-14-12-10-2)56-162-115-97(158)95(156)101(74(55-135)173-115)175-117-98(159)106(89(150)71(52-132)170-117)180-113-80(124-62(7)139)103(86(147)69(50-130)168-113)177-119-100(161)107(91(152)75(174-119)57-163-110-79(123-61(6)138)102(85(146)68(49-129)165-110)176-118-99(160)105(88(149)72(53-133)171-118)179-111-77(121-59(4)136)92(153)83(144)66(47-127)166-111)181-114-81(125-63(8)140)104(87(148)70(51-131)169-114)178-120-109(183-116-96(157)94(155)82(143)58(3)164-116)108(90(151)73(54-134)172-120)182-112-78(122-60(5)137)93(154)84(145)67(48-128)167-112/h43,45,58,64-75,77-120,127-135,141,143-161H,9-42,44,46-57H2,1-8H3,(H,121,136)(H,122,137)(H,123,138)(H,124,139)(H,125,140)(H,126,142)/b45-43+/t58-,64+,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,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-,117+,118+,119+,120+/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](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[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]5NC(C)=O)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[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]5NC(C)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
MNX internals
InChI (mnx)InChI=1/C120H212N6O57/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-76(142)126-64(65(141)45-43-41-39-37-35-33-22-20-18-16-14-12-10-2)56-162-115-97(158)95(156)101(74(55-135)173-115)175-117-98(159)106(89(150)71(52-132)170-117)180-113-80(124-62(7)139)103(86(147)69(50-130)168-113)177-119-100(161)107(91(152)75(174-119)57-163-110-79(123-61(6)138)102(85(146)68(49-129)165-110)176-118-99(160)105(88(149)72(53-133)171-118)179-111-77(121-59(4)136)92(153)83(144)66(47-127)166-111)181-114-81(125-63(8)140)104(87(148)70(51-131)169-114)178-120-109(183-116-96(157)94(155)82(143)58(3)164-116)108(90(151)73(54-134)172-120)182-112-78(122-60(5)137)93(154)84(145)67(48-128)167-112/h43,45,58,64-75,77-120,127-135,141,143-161H,9-42,44,46-57H2,1-8H3,(H,121,136)(H,122,137)(H,123,138)(H,124,139)(H,125,140)(H,126,142)/b45-43+/t58-,64+,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,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-,117+,118+,119+,120+/m1/s1 Image of MNXM23101
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][CH2:29][CH2:30][CH2:31][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][CH2:42][CH2:44][CH2:46][C:76](=[N:126][C@@H:64]([CH2:56][O:162][C@H:115]1[C@H:97]([OH:158])[C@@H:95]([OH:156])[C@H:101]([O:175][C@H:117]2[C@H:98]([OH:159])[C@@H:106]([O:180][C@H:113]3[C@H:80]([N:124]=[C:62]([CH3:7])[OH:139])[C@@H:103]([O:177][C@H:119]4[C@H:100]([OH:161])[C@@H:107]([O:181][C@H:114]5[C@H:81]([N:125]=[C:63]([CH3:8])[OH:140])[C@@H:104]([O:178][C@H:120]6[C@H:109]([O:183][C@@H:116]7[C@@H:96]([OH:157])[C@H:94]([OH:155])[C@H:82]([OH:143])[C@@H:58]([CH3:3])[O:164]7)[C@@H:108]([O:182][C@@H:112]7[C@H:78]([N:122]=[C:60]([CH3:5])[OH:137])[C@@H:93]([OH:154])[C@@H:84]([OH:145])[C@@H:67]([CH2:48][OH:128])[O:167]7)[C@@H:90]([OH:151])[C@@H:73]([CH2:54][OH:134])[O:172]6)[C@H:87]([OH:148])[C@@H:70]([CH2:51][OH:131])[O:169]5)[C@@H:91]([OH:152])[C@@H:75]([CH2:57][O:163][C@H:110]5[C@H:79]([N:123]=[C:61]([CH3:6])[OH:138])[C@@H:102]([O:176][C@H:118]6[C@H:99]([OH:160])[C@@H:105]([O:179][C@@H:111]7[C@H:77]([N:121]=[C:59]([CH3:4])[OH:136])[C@@H:92]([OH:153])[C@@H:83]([OH:144])[C@@H:66]([CH2:47][OH:127])[O:166]7)[C@@H:88]([OH:149])[C@@H:72]([CH2:53][OH:133])[O:171]6)[C@H:85]([OH:146])[C@@H:68]([CH2:49][OH:129])[O:165]5)[O:174]4)[C@H:86]([OH:147])[C@@H:69]([CH2:50][OH:130])[O:168]3)[C@@H:89]([OH:150])[C@@H:71]([CH2:52][OH:132])[O:170]2)[C@@H:74]([CH2:55][OH:135])[O:173]1)[C@@H:65](/[CH:45]=[CH:43]/[CH2:41][CH2:39][CH2:37][CH2:35][CH2:33][CH2:22][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH3:2])[OH:141])[OH:142]
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:LMSP0504BN06
lipidmapsM:LMSP0504BN06
WFDBUFDREJRCSH-BHLMTKBPSA-N
GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-3(GalNAcalpha1-3Galbeta1-3GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0)
Hex(5)-HexNAc(5)-Fuc-Cer 44:1
O2