| Properties | Image |
|---|
| MNX_ID | MNXM1560650 |
 |
| reference | vmhM:ksii_core4_pre2
vmhM:ksii_core4_pre2 |
| formula | C44H72N5O31 |
| global charge | -1 |
| mol weight | 1167.064 |
| InChIKey | RPYVORUYSMTBHR-VNQMFSKKSA-M |
| InChI | InChI=1S/C44H73N5O31/c1-12(55)46-23-17(59)5-44(43(69)70,80-37(23)27(61)18(60)6-50)79-36-22(10-54)75-42(32(66)31(36)65)78-35-21(9-53)74-41(26(30(35)64)49-15(4)58)77-34-20(8-52)73-40(25(29(34)63)48-14(3)57)76-33-19(7-51)72-39(71-11-16(45)38(67)68)24(28(33)62)47-13(2)56/h16-37,39-42,50-54,59-66H,5-11,45H2,1-4H3,(H,46,55)(H,47,56)(H,48,57)(H,49,58)(H,67,68)(H,69,70)/p-1/t16-,17?,18?,19+,20-,21-,22+,23?,24+,25-,26-,27?,28+,29-,30-,31+,32+,33-,34-,35-,36-,37?,39?,40-,41-,42+,44-/m0/s1 |
| SMILES | CC(=O)NC1C(O)C[C@@](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]3[C@@H](O)[C@H](NC(C)=O)[C@H](O[C@@H]4[C@@H](O)[C@H](NC(C)=O)[C@H](O[C@@H]5[C@H](O)[C@@H](NC(C)=O)C(OC[C@H]([NH3+])C(=O)[O-])O[C@@H]5CO)O[C@H]4CO)O[C@H]3CO)O[C@@H]2CO)(C(=O)[O-])OC1C(O)C(O)CO |
MNX internals
| InChI (mnx) | InChI=1/C44H73N5O31/c1-12(55)46-23-17(59)5-44(43(69)70,80-37(23)27(61)18(60)6-50)79-36-22(10-54)75-42(32(66)31(36)65)78-35-21(9-53)74-41(26(30(35)64)49-15(4)58)77-34-20(8-52)73-40(25(29(34)63)48-14(3)57)76-33-19(7-51)72-39(71-11-16(45)38(67)68)24(28(33)62)47-13(2)56/h16-37,39-42,50-54,59-66H,5-11,45H2,1-4H3,(H,46,55)(H,47,56)(H,48,57)(H,49,58)(H,67,68)(H,69,70)/t16-,17?,18?,19+,20-,21-,22+,23?,24+,25-,26-,27?,28+,29-,30-,31+,32+,33-,34-,35-,36-,37?,39?,40-,41-,42+,44-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C:12]([NH:46][CH:23]1[CH:17]([OH:59])[CH2:5][C@:44]([C:43](=[O:69])[OH:70])([O:79][C@H:36]2[C@@H:22]([CH2:10][OH:54])[O:75][C@H:42]([O:78][C@H:35]3[C@H:21]([CH2:9][OH:53])[O:74][C@@H:41]([O:77][C@H:34]4[C@H:20]([CH2:8][OH:52])[O:73][C@@H:40]([O:76][C@H:33]5[C@@H:19]([CH2:7][OH:51])[O:72][CH:39]([O:71][CH2:11][C@@H:16]([C:38](=[O:67])[OH:68])[NH2:45])[C@H:24]([NH:47][C:13]([CH3:2])=[O:56])[C@H:28]5[OH:62])[C@@H:25]([NH:48][C:14]([CH3:3])=[O:57])[C@@H:29]4[OH:63])[C@@H:26]([NH:49][C:15]([CH3:4])=[O:58])[C@@H:30]3[OH:64])[C@H:32]([OH:66])[C@H:31]2[OH:65])[O:80][CH:37]1[CH:27]([CH:18]([CH2:6][OH:50])[OH:60])[OH:61])=[O:55] |
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