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GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0)

PropertiesImage
MNX_IDMNXM24543 Image of MNXM24543
referencelipidmapsM:LMSP0505BH02
formulaC90H160N4O42
global charge0
mol weight1970.256
InChIKeyREVHKSFTHFDNBI-COBAAWGBSA-N
InChIInChI=1S/C90H160N4O42/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-58(106)94-49(50(105)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)44-121-86-72(117)70(115)77(56(42-100)129-86)131-89-73(118)80(64(109)52(38-96)125-89)135-84-60(92-47(5)103)68(113)76(55(41-99)127-84)130-88-74(119)82(66(111)53(39-97)124-88)136-85-61(93-48(6)104)79(133-87-71(116)69(114)62(107)45(3)122-87)78(57(43-101)128-85)132-90-75(120)81(65(110)54(40-98)126-90)134-83-59(91-46(4)102)67(112)63(108)51(37-95)123-83/h33,35,45,49-57,59-90,95-101,105,107-120H,7-32,34,36-44H2,1-6H3,(H,91,102)(H,92,103)(H,93,104)(H,94,106)/b35-33+/t45-,49+,50-,51-,52-,53-,54-,55-,56-,57-,59-,60-,61-,62-,63-,64+,65+,66+,67-,68-,69-,70-,71+,72-,73-,74-,75-,76-,77-,78-,79-,80+,81+,82+,83+,84+,85+,86-,87-,88+,89+,90+/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](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]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[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)CCCCCCCCCCCCCCCCC
MNX internals
InChI (mnx)InChI=1/C90H160N4O42/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-58(106)94-49(50(105)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)44-121-86-72(117)70(115)77(56(42-100)129-86)131-89-73(118)80(64(109)52(38-96)125-89)135-84-60(92-47(5)103)68(113)76(55(41-99)127-84)130-88-74(119)82(66(111)53(39-97)124-88)136-85-61(93-48(6)104)79(133-87-71(116)69(114)62(107)45(3)122-87)78(57(43-101)128-85)132-90-75(120)81(65(110)54(40-98)126-90)134-83-59(91-46(4)102)67(112)63(108)51(37-95)123-83/h33,35,45,49-57,59-90,95-101,105,107-120H,7-32,34,36-44H2,1-6H3,(H,91,102)(H,92,103)(H,93,104)(H,94,106)/b35-33+/t45-,49+,50-,51-,52-,53-,54-,55-,56-,57-,59-,60-,61-,62-,63-,64+,65+,66+,67-,68-,69-,70-,71+,72-,73-,74-,75-,76-,77-,78-,79-,80+,81+,82+,83+,84+,85+,86-,87-,88+,89+,90+/m1/s1 Image of MNXM24543
SMILES (mnx)[CH3:1][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:22][CH2:24][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][C:58](=[N:94][C@@H:49]([CH2:44][O:121][C@H:86]1[C@H:72]([OH:117])[C@@H:70]([OH:115])[C@H:77]([O:131][C@H:89]2[C@H:73]([OH:118])[C@@H:80]([O:135][C@H:84]3[C@H:60]([N:92]=[C:47]([CH3:5])[OH:103])[C@@H:68]([OH:113])[C@H:76]([O:130][C@H:88]4[C@H:74]([OH:119])[C@@H:82]([O:136][C@H:85]5[C@H:61]([N:93]=[C:48]([CH3:6])[OH:104])[C@@H:79]([O:133][C@@H:87]6[C@@H:71]([OH:116])[C@H:69]([OH:114])[C@H:62]([OH:107])[C@@H:45]([CH3:3])[O:122]6)[C@H:78]([O:132][C@H:90]6[C@H:75]([OH:120])[C@@H:81]([O:134][C@H:83]7[C@H:59]([N:91]=[C:46]([CH3:4])[OH:102])[C@@H:67]([OH:112])[C@H:63]([OH:108])[C@@H:51]([CH2:37][OH:95])[O:123]7)[C@@H:65]([OH:110])[C@@H:54]([CH2:40][OH:98])[O:126]6)[C@@H:57]([CH2:43][OH:101])[O:128]5)[C@@H:66]([OH:111])[C@@H:53]([CH2:39][OH:97])[O:124]4)[C@@H:55]([CH2:41][OH:99])[O:127]3)[C@@H:64]([OH:109])[C@@H:52]([CH2:38][OH:96])[O:125]2)[C@@H:56]([CH2:42][OH:100])[O:129]1)[C@@H:50](/[CH:35]=[CH:33]/[CH2:31][CH2:29][CH2:27][CH2:25][CH2:23][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:105])[OH:106]
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:LMSP0505BH02
lipidmapsM:LMSP0505BH02
REVHKSFTHFDNBI-COBAAWGBSA-N
GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0)
Hex(4)-HexNAc(3)-Fuc-Cer 36:1
O2