| Properties | Image |
|---|
| MNX_ID | MNXM1102209 |
 |
| reference | glycosphingo:URIMVADBMGBYBI_AGYPCYPESA_L |
| formula | C88H152N4O44 |
| global charge | -2 |
| mol weight | 1970.168 |
| InChIKey | URIMVADBMGBYBI-AGYPCYPESA-L |
| InChI | InChI=1S/C88H154N4O44/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-48(102)47(92-58(107)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)42-123-81-69(115)67(113)73(55(40-97)127-81)130-82-70(116)68(114)74(56(41-98)128-82)131-83-71(117)78(65(111)54(39-96)126-83)133-80-61(91-46(5)101)75(64(110)53(38-95)125-80)132-84-72(118)79(136-88(86(121)122)35-50(104)60(90-45(4)100)77(135-88)63(109)52(106)37-94)66(112)57(129-84)43-124-87(85(119)120)34-49(103)59(89-44(3)99)76(134-87)62(108)51(105)36-93/h30,32,47-57,59-84,93-98,102-106,108-118H,6-29,31,33-43H2,1-5H3,(H,89,99)(H,90,100)(H,91,101)(H,92,107)(H,119,120)(H,121,122)/p-2/b32-30+/t47-,48+,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-,87+,88-/m0/s1 |
| SMILES | CCCCCCCCCCCCC/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]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO[C@]6(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O6)[C@H](O)[C@H](O[C@]6(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O6)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C88H154N4O44/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-48(102)47(92-58(107)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)42-123-81-69(115)67(113)73(55(40-97)127-81)130-82-70(116)68(114)74(56(41-98)128-82)131-83-71(117)78(65(111)54(39-96)126-83)133-80-61(91-46(5)101)75(64(110)53(38-95)125-80)132-84-72(118)79(136-88(86(121)122)35-50(104)60(90-45(4)100)77(135-88)63(109)52(106)37-94)66(112)57(129-84)43-124-87(85(119)120)34-49(103)59(89-44(3)99)76(134-87)62(108)51(105)36-93/h30,32,47-57,59-84,93-98,102-106,108-118H,6-29,31,33-43H2,1-5H3,(H,89,99)(H,90,100)(H,91,101)(H,92,107)(H,119,120)(H,121,122)/b32-30+/t47-,48+,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-,87+,88-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20][CH2:22][CH2:24][CH2:26][CH2:28]/[CH:30]=[CH:32]/[C@H:48]([C@H:47]([CH2:42][O:123][C@H:81]1[C@H:69]([OH:115])[C@@H:67]([OH:113])[C@H:73]([O:130][C@H:82]2[C@H:70]([OH:116])[C@@H:68]([OH:114])[C@@H:74]([O:131][C@@H:83]3[C@H:71]([OH:117])[C@@H:78]([O:133][C@H:80]4[C@H:61]([N:91]=[C:46]([CH3:5])[OH:101])[C@@H:75]([O:132][C@H:84]5[C@H:72]([OH:118])[C@@H:79]([O:136][C@:88]6([C:86](=[O:121])[OH:122])[CH2:35][C@H:50]([OH:104])[C@@H:60]([N:90]=[C:45]([CH3:4])[OH:100])[C@H:77]([C@@H:63]([C@@H:52]([CH2:37][OH:94])[OH:106])[OH:109])[O:135]6)[C@@H:66]([OH:112])[C@@H:57]([CH2:43][O:124][C@:87]6([C:85](=[O:119])[OH:120])[CH2:34][C@H:49]([OH:103])[C@@H:59]([N:89]=[C:44]([CH3:3])[OH:99])[C@H:76]([C@@H:62]([C@@H:51]([CH2:36][OH:93])[OH:105])[OH:108])[O:134]6)[O:129]5)[C@@H:64]([OH:110])[C@@H:53]([CH2:38][OH:95])[O:125]4)[C@@H:65]([OH:111])[C@@H:54]([CH2:39][OH:96])[O:126]3)[C@@H:56]([CH2:41][OH:98])[O:128]2)[C@@H:55]([CH2:40][OH:97])[O:127]1)[N:92]=[C:58]([CH2:33][CH2:31][CH2:29][CH2:27][CH2:25][CH2:23][CH2:21][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])[OH:107])[OH:102] |
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