| Properties | Image |
|---|
| MNX_ID | MNXM29618 |
 |
| reference | glycosphingo:UNRTXRJZCGKQTH_DHZCHXMJSA_M |
| formula | C89H157N4O42 |
| global charge | -1 |
| mol weight | 1955.221 |
| InChIKey | UNRTXRJZCGKQTH-DHZCHXMJSA-M |
| InChI | InChI=1S/C89H158N4O42/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-59(107)92-49(50(104)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)46-122-84-71(116)69(114)77(57(43-99)127-84)131-85-72(117)70(115)76(58(44-100)128-85)129-83-63(91-48(4)103)78(65(110)53(39-95)123-83)132-86-73(118)80(66(111)54(40-96)124-86)133-82-62(90-47(3)102)68(113)75(56(42-98)126-82)130-87-74(119)81(67(112)55(41-97)125-87)135-89(88(120)121)37-51(105)61(93-60(108)45-101)79(134-89)64(109)52(106)38-94/h33,35,49-58,61-87,94-101,104-106,109-119H,5-32,34,36-46H2,1-4H3,(H,90,102)(H,91,103)(H,92,107)(H,93,108)(H,120,121)/p-1/b35-33+/t49-,50+,51-,52+,53+,54+,55+,56+,57+,58+,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]6O[C@H](CO)[C@H](O)[C@H](O[C@]7(C(=O)[O-])C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CO)O7)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C89H158N4O42/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-59(107)92-49(50(104)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)46-122-84-71(116)69(114)77(57(43-99)127-84)131-85-72(117)70(115)76(58(44-100)128-85)129-83-63(91-48(4)103)78(65(110)53(39-95)123-83)132-86-73(118)80(66(111)54(40-96)124-86)133-82-62(90-47(3)102)68(113)75(56(42-98)126-82)130-87-74(119)81(67(112)55(41-97)125-87)135-89(88(120)121)37-51(105)61(93-60(108)45-101)79(134-89)64(109)52(106)38-94/h33,35,49-58,61-87,94-101,104-106,109-119H,5-32,34,36-46H2,1-4H3,(H,90,102)(H,91,103)(H,92,107)(H,93,108)(H,120,121)/b35-33+/t49-,50+,51-,52+,53+,54+,55+,56+,57+,58+,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][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:20][CH2:21][CH2:22][CH2:24][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][C:59](=[N:92][C@@H:49]([CH2:46][O:122][C@H:84]1[C@H:71]([OH:116])[C@@H:69]([OH:114])[C@H:77]([O:131][C@H:85]2[C@H:72]([OH:117])[C@@H:70]([OH:115])[C@@H:76]([O:129][C@H:83]3[C@H:63]([N:91]=[C:48]([CH3:4])[OH:103])[C@@H:78]([O:132][C@H:86]4[C@H:73]([OH:118])[C@@H:80]([O:133][C@H:82]5[C@H:62]([N:90]=[C:47]([CH3:3])[OH:102])[C@@H:68]([OH:113])[C@H:75]([O:130][C@H:87]6[C@H:74]([OH:119])[C@@H:81]([O:135][C@:89]7([C:88](=[O:120])[OH:121])[CH2:37][C@H:51]([OH:105])[C@@H:61]([N:93]=[C:60]([CH2:45][OH:101])[OH:108])[C@H:79]([C@@H:64]([C@@H:52]([CH2:38][OH:94])[OH:106])[OH:109])[O:134]7)[C@@H:67]([OH:112])[C@@H:55]([CH2:41][OH:97])[O:125]6)[C@@H:56]([CH2:42][OH:98])[O:126]5)[C@@H:66]([OH:111])[C@@H:54]([CH2:40][OH:96])[O:124]4)[C@@H:65]([OH:110])[C@@H:53]([CH2:39][OH:95])[O:123]3)[C@@H:58]([CH2:44][OH:100])[O:128]2)[C@@H:57]([CH2:43][OH:99])[O:127]1)[C@@H:50](/[CH:35]=[CH:33]/[CH2:31][CH2:29][CH2:27][CH2:25][CH2:23][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH3:2])[OH:104])[OH:107] |
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