| Properties | Image |
|---|
| MNX_ID | MNXM102400 |
 |
| reference | chebi:70141 |
| formula | C81H128O46 |
| global charge | 0 |
| mol weight | 1837.869 |
| InChIKey | WMBHNFQATWFKSM-CYDXBEINSA-N |
| InChI | InChI=1S/C81H128O46/c1-13-28-49(29-26-24-22-20-18-16-14-15-17-19-21-23-25-27-30-104-32-50(94)75(102)103)116-78-70(126-77-63(101)68(112-45(9)90)65(110-43(7)88)54(120-77)35-107-40(4)85)62(100)64(51(31-82)117-78)123-80-73(115-48(12)93)72(114-47(11)92)67(56(122-80)37-109-42(6)87)124-81-74(71(113-46(10)91)66(111-44(8)89)55(121-81)36-108-41(5)86)127-79-69(60(98)58(96)53(119-79)34-106-39(3)84)125-76-61(99)59(97)57(95)52(118-76)33-105-38(2)83/h49-74,76-82,94-101H,13-37H2,1-12H3,(H,102,103)/t49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59+,60+,61-,62+,63-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73-,74-,76+,77+,78-,79+,80+,81+/m1/s1 |
| SMILES | CCC[C@H](CCCCCCCCCCCCCCCCOC[C@@H](O)C(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C81H128O46/c1-13-28-49(29-26-24-22-20-18-16-14-15-17-19-21-23-25-27-30-104-32-50(94)75(102)103)116-78-70(126-77-63(101)68(112-45(9)90)65(110-43(7)88)54(120-77)35-107-40(4)85)62(100)64(51(31-82)117-78)123-80-73(115-48(12)93)72(114-47(11)92)67(56(122-80)37-109-42(6)87)124-81-74(71(113-46(10)91)66(111-44(8)89)55(121-81)36-108-41(5)86)127-79-69(60(98)58(96)53(119-79)34-106-39(3)84)125-76-61(99)59(97)57(95)52(118-76)33-105-38(2)83/h49-74,76-82,94-101H,13-37H2,1-12H3,(H,102,103)/t49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59+,60+,61-,62+,63-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73-,74-,76+,77+,78-,79+,80+,81+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:13][CH2:28][C@H:49]([CH2:29][CH2:26][CH2:24][CH2:22][CH2:20][CH2:18][CH2:16][CH2:14][CH2:15][CH2:17][CH2:19][CH2:21][CH2:23][CH2:25][CH2:27][CH2:30][O:104][CH2:32][C@H:50]([C:75](=[O:102])[OH:103])[OH:94])[O:116][C@H:78]1[C@H:70]([O:126][C@H:77]2[C@H:63]([OH:101])[C@@H:68]([O:112][C:45]([CH3:9])=[O:90])[C@H:65]([O:110][C:43]([CH3:7])=[O:88])[C@@H:54]([CH2:35][O:107][C:40]([CH3:4])=[O:85])[O:120]2)[C@@H:62]([OH:100])[C@H:64]([O:123][C@H:80]2[C@H:73]([O:115][C:48]([CH3:12])=[O:93])[C@@H:72]([O:114][C:47]([CH3:11])=[O:92])[C@H:67]([O:124][C@H:81]3[C@H:74]([O:127][C@H:79]4[C@H:69]([O:125][C@H:76]5[C@H:61]([OH:99])[C@@H:59]([OH:97])[C@H:57]([OH:95])[C@@H:52]([CH2:33][O:105][C:38]([CH3:2])=[O:83])[O:118]5)[C@@H:60]([OH:98])[C@H:58]([OH:96])[C@@H:53]([CH2:34][O:106][C:39]([CH3:3])=[O:84])[O:119]4)[C@@H:71]([O:113][C:46]([CH3:10])=[O:91])[C@H:66]([O:111][C:44]([CH3:8])=[O:89])[C@@H:55]([CH2:36][O:108][C:41]([CH3:5])=[O:86])[O:121]3)[C@@H:56]([CH2:37][O:109][C:42]([CH3:6])=[O:87])[O:122]2)[C@@H:51]([CH2:31][OH:82])[O:117]1 |
|