| Properties | Image |
|---|
| MNX_ID | MNXM28210 |
 |
| reference | glycosphingo:MIEWHCCMVBXVHM_SGUOHXIMSA_M |
| formula | C89H156N5O41 |
| global charge | -1 |
| mol weight | 1952.221 |
| InChIKey | MIEWHCCMVBXVHM-SGUOHXIMSA-M |
| InChI | InChI=1S/C89H157N5O41/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-60(109)94-50(51(106)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)45-122-85-72(117)71(116)75(58(43-100)127-85)129-87-74(119)81(135-89(88(120)121)37-52(107)61(90-46(3)102)79(134-89)65(110)53(108)38-95)76(59(44-101)128-87)130-83-64(93-49(6)105)78(68(113)56(41-98)124-83)132-86-73(118)80(69(114)57(42-99)126-86)133-84-63(92-48(5)104)77(67(112)55(40-97)125-84)131-82-62(91-47(4)103)70(115)66(111)54(39-96)123-82/h33,35,50-59,61-87,95-101,106-108,110-119H,7-32,34,36-45H2,1-6H3,(H,90,102)(H,91,103)(H,92,104)(H,93,105)(H,94,109)(H,120,121)/p-1/b35-33+/t50-,51+,52-,53+,54+,55+,56+,57+,58+,59+,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-,89-/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@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5NC(C)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C89H157N5O41/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-60(109)94-50(51(106)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)45-122-85-72(117)71(116)75(58(43-100)127-85)129-87-74(119)81(135-89(88(120)121)37-52(107)61(90-46(3)102)79(134-89)65(110)53(108)38-95)76(59(44-101)128-87)130-83-64(93-49(6)105)78(68(113)56(41-98)124-83)132-86-73(118)80(69(114)57(42-99)126-86)133-84-63(92-48(5)104)77(67(112)55(40-97)125-84)131-82-62(91-47(4)103)70(115)66(111)54(39-96)123-82/h33,35,50-59,61-87,95-101,106-108,110-119H,7-32,34,36-45H2,1-6H3,(H,90,102)(H,91,103)(H,92,104)(H,93,105)(H,94,109)(H,120,121)/b35-33+/t50-,51+,52-,53+,54+,55+,56+,57+,58+,59+,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-,89-/m0/s1 |
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| 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:60](=[N:94][C@@H:50]([CH2:45][O:122][C@H:85]1[C@H:72]([OH:117])[C@@H:71]([OH:116])[C@H:75]([O:129][C@H:87]2[C@H:74]([OH:119])[C@@H:81]([O:135][C@:89]3([C:88](=[O:120])[OH:121])[CH2:37][C@H:52]([OH:107])[C@@H:61]([N:90]=[C:46]([CH3:3])[OH:102])[C@H:79]([C@@H:65]([C@@H:53]([CH2:38][OH:95])[OH:108])[OH:110])[O:134]3)[C@@H:76]([O:130][C@H:83]3[C@H:64]([N:93]=[C:49]([CH3:6])[OH:105])[C@@H:78]([O:132][C@H:86]4[C@H:73]([OH:118])[C@@H:80]([O:133][C@H:84]5[C@H:63]([N:92]=[C:48]([CH3:5])[OH:104])[C@@H:77]([O:131][C@@H:82]6[C@H:62]([N:91]=[C:47]([CH3:4])[OH:103])[C@@H:70]([OH:115])[C@@H:66]([OH:111])[C@@H:54]([CH2:39][OH:96])[O:123]6)[C@@H:67]([OH:112])[C@@H:55]([CH2:40][OH:97])[O:125]5)[C@@H:69]([OH:114])[C@@H:57]([CH2:42][OH:99])[O:126]4)[C@@H:68]([OH:113])[C@@H:56]([CH2:41][OH:98])[O:124]3)[C@@H:59]([CH2:44][OH:101])[O:128]2)[C@@H:58]([CH2:43][OH:100])[O:127]1)[C@@H:51](/[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:106])[OH:109] |
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