| Properties | Image |
|---|
| MNX_ID | MNXM26538 |
 |
| reference | glycosphingo:RWQMBRHGBHREJR_WQLDQCSFSA_M |
| formula | C87H152N5O41 |
| global charge | -1 |
| mol weight | 1924.167 |
| InChIKey | RWQMBRHGBHREJR-WQLDQCSFSA-M |
| InChI | InChI=1S/C87H153N5O41/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-49(104)48(92-58(107)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)43-120-83-70(115)69(114)73(56(41-98)125-83)127-85-72(117)79(133-87(86(118)119)35-50(105)59(88-44(3)100)77(132-87)63(108)51(106)36-93)74(57(42-99)126-85)128-81-62(91-47(6)103)76(66(111)54(39-96)122-81)130-84-71(116)78(67(112)55(40-97)124-84)131-82-61(90-46(5)102)75(65(110)53(38-95)123-82)129-80-60(89-45(4)101)68(113)64(109)52(37-94)121-80/h31,33,48-57,59-85,93-99,104-106,108-117H,7-30,32,34-43H2,1-6H3,(H,88,100)(H,89,101)(H,90,102)(H,91,103)(H,92,107)(H,118,119)/p-1/b33-31+/t48-,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-,87-/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)CCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C87H153N5O41/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-49(104)48(92-58(107)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)43-120-83-70(115)69(114)73(56(41-98)125-83)127-85-72(117)79(133-87(86(118)119)35-50(105)59(88-44(3)100)77(132-87)63(108)51(106)36-93)74(57(42-99)126-85)128-81-62(91-47(6)103)76(66(111)54(39-96)122-81)130-84-71(116)78(67(112)55(40-97)124-84)131-82-61(90-46(5)102)75(65(110)53(38-95)123-82)129-80-60(89-45(4)101)68(113)64(109)52(37-94)121-80/h31,33,48-57,59-85,93-99,104-106,108-117H,7-30,32,34-43H2,1-6H3,(H,88,100)(H,89,101)(H,90,102)(H,91,103)(H,92,107)(H,118,119)/b33-31+/t48-,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-,87-/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][CH2:23][CH2:25][CH2:27][CH2:29]/[CH:31]=[CH:33]/[C@H:49]([C@H:48]([CH2:43][O:120][C@H:83]1[C@H:70]([OH:115])[C@@H:69]([OH:114])[C@H:73]([O:127][C@H:85]2[C@H:72]([OH:117])[C@@H:79]([O:133][C@:87]3([C:86](=[O:118])[OH:119])[CH2:35][C@H:50]([OH:105])[C@@H:59]([N:88]=[C:44]([CH3:3])[OH:100])[C@H:77]([C@@H:63]([C@@H:51]([CH2:36][OH:93])[OH:106])[OH:108])[O:132]3)[C@@H:74]([O:128][C@H:81]3[C@H:62]([N:91]=[C:47]([CH3:6])[OH:103])[C@@H:76]([O:130][C@H:84]4[C@H:71]([OH:116])[C@@H:78]([O:131][C@H:82]5[C@H:61]([N:90]=[C:46]([CH3:5])[OH:102])[C@@H:75]([O:129][C@@H:80]6[C@H:60]([N:89]=[C:45]([CH3:4])[OH:101])[C@@H:68]([OH:113])[C@@H:64]([OH:109])[C@@H:52]([CH2:37][OH:94])[O:121]6)[C@@H:65]([OH:110])[C@@H:53]([CH2:38][OH:95])[O:123]5)[C@@H:67]([OH:112])[C@@H:55]([CH2:40][OH:97])[O:124]4)[C@@H:66]([OH:111])[C@@H:54]([CH2:39][OH:96])[O:122]3)[C@@H:57]([CH2:42][OH:99])[O:126]2)[C@@H:56]([CH2:41][OH:98])[O:125]1)[N:92]=[C:58]([CH2:34][CH2:32][CH2:30][CH2:28][CH2:26][CH2:24][CH2:22][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:107])[OH:104] |
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