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type III H antigen(d18:1/24:0)

PropertiesImage
MNX_IDMNXM26301 Image of MNXM26301
referencelipidmapsM:LMSP0505AI05
formulaC94H169N3O41
global charge0
mol weight1997.366
InChIKeyJWLAHZIAJBKUCF-IHKPXPKFSA-N
InChIInChI=1S/C94H169N3O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-62(107)97-54(55(106)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)49-123-89-78(121)75(118)81(61(48-103)131-89)132-92-79(122)83(69(112)58(45-100)127-92)135-87-63(95-52(5)104)71(114)80(60(47-102)130-87)133-94-86(138-91-77(120)73(116)66(109)51(4)125-91)84(70(113)59(46-101)129-94)136-88-64(96-53(6)105)82(68(111)57(44-99)126-88)134-93-85(74(117)67(110)56(43-98)128-93)137-90-76(119)72(115)65(108)50(3)124-90/h39,41,50-51,54-61,63-94,98-103,106,108-122H,7-38,40,42-49H2,1-6H3,(H,95,104)(H,96,105)(H,97,107)/b41-39+/t50-,51-,54+,55-,56-,57-,58-,59-,60-,61-,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-,91-,92+,93+,94+/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](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](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]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC
MNX internals
InChI (mnx)InChI=1/C94H169N3O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-62(107)97-54(55(106)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)49-123-89-78(121)75(118)81(61(48-103)131-89)132-92-79(122)83(69(112)58(45-100)127-92)135-87-63(95-52(5)104)71(114)80(60(47-102)130-87)133-94-86(138-91-77(120)73(116)66(109)51(4)125-91)84(70(113)59(46-101)129-94)136-88-64(96-53(6)105)82(68(111)57(44-99)126-88)134-93-85(74(117)67(110)56(43-98)128-93)137-90-76(119)72(115)65(108)50(3)124-90/h39,41,50-51,54-61,63-94,98-103,106,108-122H,7-38,40,42-49H2,1-6H3,(H,95,104)(H,96,105)(H,97,107)/b41-39+/t50-,51-,54+,55-,56-,57-,58-,59-,60-,61-,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-,91-,92+,93+,94+/m1/s1 Image of MNXM26301
SMILES (mnx)[CH3:1][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:22][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:62](=[N:97][C@@H:54]([CH2:49][O:123][C@H:89]1[C@H:78]([OH:121])[C@@H:75]([OH:118])[C@H:81]([O:132][C@H:92]2[C@H:79]([OH:122])[C@@H:83]([O:135][C@H:87]3[C@H:63]([N:95]=[C:52]([CH3:5])[OH:104])[C@@H:71]([OH:114])[C@H:80]([O:133][C@H:94]4[C@H:86]([O:138][C@@H:91]5[C@@H:77]([OH:120])[C@H:73]([OH:116])[C@H:66]([OH:109])[C@@H:51]([CH3:4])[O:125]5)[C@@H:84]([O:136][C@@H:88]5[C@H:64]([N:96]=[C:53]([CH3:6])[OH:105])[C@@H:82]([O:134][C@H:93]6[C@H:85]([O:137][C@@H:90]7[C@@H:76]([OH:119])[C@H:72]([OH:115])[C@H:65]([OH:108])[C@@H:50]([CH3:3])[O:124]7)[C@@H:74]([OH:117])[C@@H:67]([OH:110])[C@@H:56]([CH2:43][OH:98])[O:128]6)[C@@H:68]([OH:111])[C@@H:57]([CH2:44][OH:99])[O:126]5)[C@@H:70]([OH:113])[C@@H:59]([CH2:46][OH:101])[O:129]4)[C@@H:60]([CH2:47][OH:102])[O:130]3)[C@@H:69]([OH:112])[C@@H:58]([CH2:45][OH:100])[O:127]2)[C@@H:61]([CH2:48][OH:103])[O:131]1)[C@@H:55](/[CH:41]=[CH:39]/[CH2:37][CH2:35][CH2:33][CH2:31][CH2:29][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:106])[OH:107]
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:LMSP0505AI05
lipidmapsM:LMSP0505AI05
JWLAHZIAJBKUCF-IHKPXPKFSA-N
type III H antigen(d18:1/24:0)
Fucalpha1-2Galbeta1-3GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0)
Hex(4)-HexNAc(2)-Fuc(2)-Cer 42:1
O2