| Properties | Image |
|---|
| MNX_ID | MNXM1102580 |
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| reference | glycosphingo:RMZTUIYDKOANKU_BVWWPYBCSA_M |
| formula | C87H153N4O42 |
| global charge | -1 |
| mol weight | 1927.167 |
| InChIKey | RMZTUIYDKOANKU-BVWWPYBCSA-M |
| InChI | InChI=1S/C87H154N4O42/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-57(105)90-47(48(102)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)44-120-82-70(115)67(112)74(54(40-96)124-82)128-84-71(116)68(113)73(55(41-97)125-84)127-80-60(88-45(3)100)77(65(110)52(38-94)121-80)131-85-72(117)79(133-87(86(118)119)35-49(103)59(91-58(106)43-99)78(132-87)62(107)50(104)36-92)75(56(42-98)126-85)129-81-61(89-46(4)101)76(64(109)53(39-95)122-81)130-83-69(114)66(111)63(108)51(37-93)123-83/h31,33,47-56,59-85,92-99,102-104,107-117H,5-30,32,34-44H2,1-4H3,(H,88,100)(H,89,101)(H,90,105)(H,91,106)(H,118,119)/p-1/b33-31+/t47-,48+,49-,50+,51+,52+,53+,54+,55+,56+,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]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]5NC(C)=O)[C@H](O[C@]5(C(=O)[O-])C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CO)O5)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C87H154N4O42/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-57(105)90-47(48(102)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)44-120-82-70(115)67(112)74(54(40-96)124-82)128-84-71(116)68(113)73(55(41-97)125-84)127-80-60(88-45(3)100)77(65(110)52(38-94)121-80)131-85-72(117)79(133-87(86(118)119)35-49(103)59(91-58(106)43-99)78(132-87)62(107)50(104)36-92)75(56(42-98)126-85)129-81-61(89-46(4)101)76(64(109)53(39-95)122-81)130-83-69(114)66(111)63(108)51(37-93)123-83/h31,33,47-56,59-85,92-99,102-104,107-117H,5-30,32,34-44H2,1-4H3,(H,88,100)(H,89,101)(H,90,105)(H,91,106)(H,118,119)/b33-31+/t47-,48+,49-,50+,51+,52+,53+,54+,55+,56+,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][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:20][CH2:22][CH2:24][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][C:57](=[N:90][C@@H:47]([CH2:44][O:120][C@H:82]1[C@H:70]([OH:115])[C@@H:67]([OH:112])[C@H:74]([O:128][C@H:84]2[C@H:71]([OH:116])[C@@H:68]([OH:113])[C@@H:73]([O:127][C@H:80]3[C@H:60]([N:88]=[C:45]([CH3:3])[OH:100])[C@@H:77]([O:131][C@H:85]4[C@H:72]([OH:117])[C@@H:79]([O:133][C@:87]5([C:86](=[O:118])[OH:119])[CH2:35][C@H:49]([OH:103])[C@@H:59]([N:91]=[C:58]([CH2:43][OH:99])[OH:106])[C@H:78]([C@@H:62]([C@@H:50]([CH2:36][OH:92])[OH:104])[OH:107])[O:132]5)[C@@H:75]([O:129][C@H:81]5[C@H:61]([N:89]=[C:46]([CH3:4])[OH:101])[C@@H:76]([O:130][C@H:83]6[C@H:69]([OH:114])[C@@H:66]([OH:111])[C@@H:63]([OH:108])[C@@H:51]([CH2:37][OH:93])[O:123]6)[C@@H:64]([OH:109])[C@@H:53]([CH2:39][OH:95])[O:122]5)[C@@H:56]([CH2:42][OH:98])[O:126]4)[C@@H:65]([OH:110])[C@@H:52]([CH2:38][OH:94])[O:121]3)[C@@H:55]([CH2:41][OH:97])[O:125]2)[C@@H:54]([CH2:40][OH:96])[O:124]1)[C@@H:48](/[CH:33]=[CH:31]/[CH2:29][CH2:27][CH2:25][CH2:23][CH2:21][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH3:2])[OH:102])[OH:105] |
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