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

PropertiesImage
MNX_IDMNXM25525 Image of MNXM25525
referencelipidmapsM:LMSP0504BO06
formulaC126H222N6O61
global charge0
mol weight2797.143
InChIKeyHAKVFRXNNBREER-SYIMBMKUSA-N
InChIInChI=1S/C126H222N6O61/c1-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-78(148)132-66(67(147)46-44-42-40-38-36-34-23-21-19-17-15-13-11-2)57-170-120-102(167)99(164)105(76(56-141)182-120)184-123-103(168)109(91(156)73(53-138)179-123)188-118-82(130-64(8)145)107(89(154)71(51-136)177-118)185-124-104(169)110(189-119-83(131-65(9)146)108(90(155)72(52-137)178-119)187-126-114(193-122-101(166)98(163)85(150)60(4)173-122)112(93(158)75(55-140)181-126)191-117-80(128-62(6)143)96(161)87(152)69(49-134)176-117)94(159)77(183-124)58-171-115-81(129-63(7)144)106(88(153)70(50-135)174-115)186-125-113(192-121-100(165)97(162)84(149)59(3)172-121)111(92(157)74(54-139)180-125)190-116-79(127-61(5)142)95(160)86(151)68(48-133)175-116/h44,46,59-60,66-77,79-126,133-141,147,149-169H,10-43,45,47-58H2,1-9H3,(H,127,142)(H,128,143)(H,129,144)(H,130,145)(H,131,146)(H,132,148)/b46-44+/t59-,60-,66+,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,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-,121-,122-,123+,124+,125+,126+/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]6O[C@H](C)[C@@H](O)[C@@H](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/C126H222N6O61/c1-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-78(148)132-66(67(147)46-44-42-40-38-36-34-23-21-19-17-15-13-11-2)57-170-120-102(167)99(164)105(76(56-141)182-120)184-123-103(168)109(91(156)73(53-138)179-123)188-118-82(130-64(8)145)107(89(154)71(51-136)177-118)185-124-104(169)110(189-119-83(131-65(9)146)108(90(155)72(52-137)178-119)187-126-114(193-122-101(166)98(163)85(150)60(4)173-122)112(93(158)75(55-140)181-126)191-117-80(128-62(6)143)96(161)87(152)69(49-134)176-117)94(159)77(183-124)58-171-115-81(129-63(7)144)106(88(153)70(50-135)174-115)186-125-113(192-121-100(165)97(162)84(149)59(3)172-121)111(92(157)74(54-139)180-125)190-116-79(127-61(5)142)95(160)86(151)68(48-133)175-116/h44,46,59-60,66-77,79-126,133-141,147,149-169H,10-43,45,47-58H2,1-9H3,(H,127,142)(H,128,143)(H,129,144)(H,130,145)(H,131,146)(H,132,148)/b46-44+/t59-,60-,66+,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,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-,121-,122-,123+,124+,125+,126+/m1/s1 Image of MNXM25525
SMILES (mnx)[CH3:1][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20][CH2:22][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:29][CH2:30][CH2:31][CH2:32][CH2:33][CH2:35][CH2:37][CH2:39][CH2:41][CH2:43][CH2:45][CH2:47][C:78](=[N:132][C@@H:66]([CH2:57][O:170][C@H:120]1[C@H:102]([OH:167])[C@@H:99]([OH:164])[C@H:105]([O:184][C@H:123]2[C@H:103]([OH:168])[C@@H:109]([O:188][C@H:118]3[C@H:82]([N:130]=[C:64]([CH3:8])[OH:145])[C@@H:107]([O:185][C@H:124]4[C@H:104]([OH:169])[C@@H:110]([O:189][C@H:119]5[C@H:83]([N:131]=[C:65]([CH3:9])[OH:146])[C@@H:108]([O:187][C@H:126]6[C@H:114]([O:193][C@@H:122]7[C@@H:101]([OH:166])[C@H:98]([OH:163])[C@H:85]([OH:150])[C@@H:60]([CH3:4])[O:173]7)[C@@H:112]([O:191][C@@H:117]7[C@H:80]([N:128]=[C:62]([CH3:6])[OH:143])[C@@H:96]([OH:161])[C@@H:87]([OH:152])[C@@H:69]([CH2:49][OH:134])[O:176]7)[C@@H:93]([OH:158])[C@@H:75]([CH2:55][OH:140])[O:181]6)[C@H:90]([OH:155])[C@@H:72]([CH2:52][OH:137])[O:178]5)[C@@H:94]([OH:159])[C@@H:77]([CH2:58][O:171][C@H:115]5[C@H:81]([N:129]=[C:63]([CH3:7])[OH:144])[C@@H:106]([O:186][C@H:125]6[C@H:113]([O:192][C@@H:121]7[C@@H:100]([OH:165])[C@H:97]([OH:162])[C@H:84]([OH:149])[C@@H:59]([CH3:3])[O:172]7)[C@@H:111]([O:190][C@@H:116]7[C@H:79]([N:127]=[C:61]([CH3:5])[OH:142])[C@@H:95]([OH:160])[C@@H:86]([OH:151])[C@@H:68]([CH2:48][OH:133])[O:175]7)[C@@H:92]([OH:157])[C@@H:74]([CH2:54][OH:139])[O:180]6)[C@H:88]([OH:153])[C@@H:70]([CH2:50][OH:135])[O:174]5)[O:183]4)[C@H:89]([OH:154])[C@@H:71]([CH2:51][OH:136])[O:177]3)[C@@H:91]([OH:156])[C@@H:73]([CH2:53][OH:138])[O:179]2)[C@@H:76]([CH2:56][OH:141])[O:182]1)[C@@H:67](/[CH:46]=[CH:44]/[CH2:42][CH2:40][CH2:38][CH2:36][CH2:34][CH2:23][CH2:21][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH3:2])[OH:147])[OH:148]
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:LMSP0504BO06
lipidmapsM:LMSP0504BO06
HAKVFRXNNBREER-SYIMBMKUSA-N
GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-3(GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0)
Hex(5)-HexNAc(5)-Fuc(2)-Cer 44:1
O2