| Properties | Image |
|---|
| MNX_ID | MNXM728827 |
 |
| reference | seedM:cpd27627 |
| formula | C54H90N6O38 |
| global charge | 0 |
| mol weight | 1431.318 |
| InChIKey | UPORYLBXQJDYFC-ICWZTDRPSA-N |
| InChI | InChI=1S/C54H90N6O38/c1-13(67)56-26-37(79)42(22(10-65)87-47(26)60-25(71)5-17(55)48(84)85)94-51-29(59-16(4)70)38(80)43(23(11-66)92-51)95-52-41(83)44(96-54-46(40(82)33(75)21(9-64)91-54)98-50-28(58-15(3)69)36(78)31(73)19(7-62)89-50)34(76)24(93-52)12-86-53-45(39(81)32(74)20(8-63)90-53)97-49-27(57-14(2)68)35(77)30(72)18(6-61)88-49/h17-24,26-47,49-54,61-66,72-83H,5-12,55H2,1-4H3,(H,56,67)(H,57,68)(H,58,69)(H,59,70)(H,60,71)(H,84,85)/t17?,18-,19-,20-,21-,22-,23-,24-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39+,40+,41+,42-,43-,44+,45+,46+,47-,49+,50+,51+,52+,53+,54-/m1/s1 |
| SMILES | CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)CC([NH3+])C(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C54H90N6O38/c1-13(67)56-26-37(79)42(22(10-65)87-47(26)60-25(71)5-17(55)48(84)85)94-51-29(59-16(4)70)38(80)43(23(11-66)92-51)95-52-41(83)44(96-54-46(40(82)33(75)21(9-64)91-54)98-50-28(58-15(3)69)36(78)31(73)19(7-62)89-50)34(76)24(93-52)12-86-53-45(39(81)32(74)20(8-63)90-53)97-49-27(57-14(2)68)35(77)30(72)18(6-61)88-49/h17-24,26-47,49-54,61-66,72-83H,5-12,55H2,1-4H3,(H,56,67)(H,57,68)(H,58,69)(H,59,70)(H,60,71)(H,84,85)/t17?,18-,19-,20-,21-,22-,23-,24-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39+,40+,41+,42-,43-,44+,45+,46+,47-,49+,50+,51+,52+,53+,54-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C:13](=[N:56][C@@H:26]1[C@@H:37]([OH:79])[C@H:42]([O:94][C@H:51]2[C@H:29]([N:59]=[C:16]([CH3:4])[OH:70])[C@@H:38]([OH:80])[C@H:43]([O:95][C@H:52]3[C@@H:41]([OH:83])[C@@H:44]([O:96][C@@H:54]4[C@@H:46]([O:98][C@H:50]5[C@H:28]([N:58]=[C:15]([CH3:3])[OH:69])[C@@H:36]([OH:78])[C@H:31]([OH:73])[C@@H:19]([CH2:7][OH:62])[O:89]5)[C@@H:40]([OH:82])[C@H:33]([OH:75])[C@@H:21]([CH2:9][OH:64])[O:91]4)[C@H:34]([OH:76])[C@@H:24]([CH2:12][O:86][C@@H:53]4[C@@H:45]([O:97][C@H:49]5[C@H:27]([N:57]=[C:14]([CH3:2])[OH:68])[C@@H:35]([OH:77])[C@H:30]([OH:72])[C@@H:18]([CH2:6][OH:61])[O:88]5)[C@@H:39]([OH:81])[C@H:32]([OH:74])[C@@H:20]([CH2:8][OH:63])[O:90]4)[O:93]3)[C@@H:23]([CH2:11][OH:66])[O:92]2)[C@@H:22]([CH2:10][OH:65])[O:87][C@H:47]1[N:60]=[C:25]([CH2:5][CH:17]([C:48](=[O:84])[OH:85])[NH2:55])[OH:71])[OH:67] |
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