| Properties | Image |
|---|
| MNX_ID | MNXM1560640 |
 |
| reference | vmhM:ksii_core2_pre3
vmhM:ksii_core2_pre3 |
| formula | C50H82N5O36 |
| global charge | -1 |
| mol weight | 1329.205 |
| InChIKey | UJPSBSHRFPPMAR-HQJVARHKSA-M |
| InChI | InChI=1S/C50H83N5O36/c1-13(62)52-25-18(66)5-50(49(78)79,91-42(25)37(19(67)6-56)86-47-35(74)33(72)39(22(9-59)84-47)87-45-26(53-14(2)63)30(69)29(68)20(7-57)81-45)90-41-24(11-61)83-46(28(32(41)71)55-16(4)65)88-40-23(10-60)85-48(36(75)34(40)73)89-38-21(8-58)82-44(80-12-17(51)43(76)77)27(31(38)70)54-15(3)64/h17-42,44-48,56-61,66-75H,5-12,51H2,1-4H3,(H,52,62)(H,53,63)(H,54,64)(H,55,65)(H,76,77)(H,78,79)/p-1/t17-,18-,19+,20-,21+,22+,23+,24-,25+,26-,27+,28-,29-,30-,31+,32-,33+,34+,35+,36+,37+,38?,39-,40?,41-,42+,44?,45?,46-,47?,48+,50+/m0/s1 |
| SMILES | CC(=O)N[C@@H]1[C@H](OC2[C@@H](CO)O[C@H](OC3[C@@H](CO)OC(OC[C@H]([NH3+])C(=O)[O-])[C@H](NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)O[C@@H](CO)[C@H](O[C@]2(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](OC3O[C@H](CO)[C@H](OC4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4NC(C)=O)[C@H](O)[C@H]3O)[C@H](O)CO)O2)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C50H83N5O36/c1-13(62)52-25-18(66)5-50(49(78)79,91-42(25)37(19(67)6-56)86-47-35(74)33(72)39(22(9-59)84-47)87-45-26(53-14(2)63)30(69)29(68)20(7-57)81-45)90-41-24(11-61)83-46(28(32(41)71)55-16(4)65)88-40-23(10-60)85-48(36(75)34(40)73)89-38-21(8-58)82-44(80-12-17(51)43(76)77)27(31(38)70)54-15(3)64/h17-42,44-48,56-61,66-75H,5-12,51H2,1-4H3,(H,52,62)(H,53,63)(H,54,64)(H,55,65)(H,76,77)(H,78,79)/t17-,18-,19+,20-,21+,22+,23+,24-,25+,26-,27+,28-,29-,30-,31+,32-,33+,34+,35+,36+,37+,38?,39-,40?,41-,42+,44?,45?,46-,47?,48+,50+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C:13]([NH:52][C@@H:25]1[C@@H:18]([OH:66])[CH2:5][C@@:50]([C:49](=[O:78])[OH:79])([O:90][C@H:41]2[C@H:24]([CH2:11][OH:61])[O:83][C@@H:46]([O:88][CH:40]3[C@@H:23]([CH2:10][OH:60])[O:85][C@H:48]([O:89][CH:38]4[C@@H:21]([CH2:8][OH:58])[O:82][CH:44]([O:80][CH2:12][C@@H:17]([C:43](=[O:76])[OH:77])[NH2:51])[C@H:27]([NH:54][C:15]([CH3:3])=[O:64])[C@H:31]4[OH:70])[C@H:36]([OH:75])[C@H:34]3[OH:73])[C@@H:28]([NH:55][C:16]([CH3:4])=[O:65])[C@@H:32]2[OH:71])[O:91][C@H:42]1[C@@H:37]([C@@H:19]([CH2:6][OH:56])[OH:67])[O:86][CH:47]1[C@H:35]([OH:74])[C@@H:33]([OH:72])[C@@H:39]([O:87][CH:45]2[C@@H:26]([NH:53][C:14]([CH3:2])=[O:63])[C@H:30]([OH:69])[C@@H:29]([OH:68])[C@H:20]([CH2:7][OH:57])[O:81]2)[C@@H:22]([CH2:9][OH:59])[O:84]1)=[O:62] |
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