| Properties | Image |
|---|
| MNX_ID | MNXM54690 |
 |
| reference | hmdb:HMDB0012022 |
| formula | C84H146N4O42 |
| global charge | 0 |
| mol weight | 1884.078 |
| InChIKey | QHXLAHDJWZFEDC-POYNKJEFSA-N |
| InChI | InChI=1S/C84H146N4O42/c1-7-9-11-13-15-17-18-19-20-22-23-25-27-29-48(99)47(88-58(104)30-28-26-24-21-16-14-12-10-8-2)41-119-77-68(111)67(110)70(56(39-93)121-77)123-78-69(112)75(71(57(40-94)122-78)124-76-46(31-42(3)95)62(105)64(107)53(36-90)120-76)130-84(81(117)118)34-51(102)61(87-45(6)98)74(129-84)66(109)55(38-92)126-83(80(115)116)33-50(101)60(86-44(5)97)73(128-83)65(108)54(37-91)125-82(79(113)114)32-49(100)59(85-43(4)96)72(127-82)63(106)52(103)35-89/h46-57,59-78,89-94,99-103,105-112H,7-41H2,1-6H3,(H,85,96)(H,86,97)(H,87,98)(H,88,104)(H,113,114)(H,115,116)(H,117,118)/t46-,47+,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+,82-,83-,84+/m1/s1 |
| SMILES | CCCCCCCCCCCCCCC[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]3CC(C)=O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@@H](CO)O[C@]4(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@@H](CO)O[C@]5(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O5)O4)O3)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C84H146N4O42/c1-7-9-11-13-15-17-18-19-20-22-23-25-27-29-48(99)47(88-58(104)30-28-26-24-21-16-14-12-10-8-2)41-119-77-68(111)67(110)70(56(39-93)121-77)123-78-69(112)75(71(57(40-94)122-78)124-76-46(31-42(3)95)62(105)64(107)53(36-90)120-76)130-84(81(117)118)34-51(102)61(87-45(6)98)74(129-84)66(109)55(38-92)126-83(80(115)116)33-50(101)60(86-44(5)97)73(128-83)65(108)54(37-91)125-82(79(113)114)32-49(100)59(85-43(4)96)72(127-82)63(106)52(103)35-89/h46-57,59-78,89-94,99-103,105-112H,7-41H2,1-6H3,(H,85,96)(H,86,97)(H,87,98)(H,88,104)(H,113,114)(H,115,116)(H,117,118)/t46-,47+,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+,82-,83-,84+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:18][CH2:19][CH2:20][CH2:22][CH2:23][CH2:25][CH2:27][CH2:29][C@H:48]([C@H:47]([CH2:41][O:119][C@H:77]1[C@H:68]([OH:111])[C@@H:67]([OH:110])[C@H:70]([O:123][C@H:78]2[C@H:69]([OH:112])[C@@H:75]([O:130][C@:84]3([C:81](=[O:117])[OH:118])[CH2:34][C@H:51]([OH:102])[C@@H:61]([N:87]=[C:45]([CH3:6])[OH:98])[CH:74]([C@@H:66]([C@@H:55]([CH2:38][OH:92])[O:126][C@:83]4([C:80](=[O:115])[OH:116])[CH2:33][C@H:50]([OH:101])[C@@H:60]([N:86]=[C:44]([CH3:5])[OH:97])[CH:73]([C@@H:65]([C@@H:54]([CH2:37][OH:91])[O:125][C@:82]5([C:79](=[O:113])[OH:114])[CH2:32][C@H:49]([OH:100])[C@@H:59]([N:85]=[C:43]([CH3:4])[OH:96])[CH:72]([C@@H:63]([C@@H:52]([CH2:35][OH:89])[OH:103])[OH:106])[O:127]5)[OH:108])[O:128]4)[OH:109])[O:129]3)[C@@H:71]([O:124][C@H:76]3[C@H:46]([CH2:31][C:42]([CH3:3])=[O:95])[C@@H:62]([OH:105])[C@@H:64]([OH:107])[C@@H:53]([CH2:36][OH:90])[O:120]3)[C@@H:57]([CH2:40][OH:94])[O:122]2)[C@@H:56]([CH2:39][OH:93])[O:121]1)[N:88]=[C:58]([CH2:30][CH2:28][CH2:26][CH2:24][CH2:21][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:104])[OH:99] |
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