| Properties | Image |
|---|
| MNX_ID | MNXM1560652 |
 |
| reference | vmhM:ksii_core4_pre4
vmhM:ksii_core4_pre4 |
| formula | C58H94N6O41 |
| global charge | -2 |
| mol weight | 1531.391 |
| InChIKey | ZKZKFWHRDDVGMV-NBXJXBEFSA-L |
| InChI | InChI=1S/C58H96N6O41/c1-15(72)60-29-21(77)6-58(57(90)91,105-49(29)43(22(78)7-65)99-52-31(62-17(3)74)37(82)46(26(11-69)95-52)102-55-41(86)39(84)34(79)23(8-66)93-55)104-48-28(13-71)98-56(42(87)40(48)85)103-47-27(12-70)97-54(33(38(47)83)64-19(5)76)101-45-25(10-68)96-53(32(36(45)81)63-18(4)75)100-44-24(9-67)94-51(92-14-20(59)50(88)89)30(35(44)80)61-16(2)73/h20-49,51-56,65-71,77-87H,6-14,59H2,1-5H3,(H,60,72)(H,61,73)(H,62,74)(H,63,75)(H,64,76)(H,88,89)(H,90,91)/p-2/t20-,21?,22?,23+,24+,25-,26-,27-,28+,29?,30+,31-,32-,33-,34-,35+,36-,37-,38-,39-,40+,41+,42+,43?,44-,45-,46-,47-,48-,49?,51?,52-,53-,54-,55+,56+,58-/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](N)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@@H]1O[C@@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1NC(C)=O)C(O)CO |
MNX internals
| InChI (mnx) | InChI=1/C58H96N6O41/c1-15(72)60-29-21(77)6-58(57(90)91,105-49(29)43(22(78)7-65)99-52-31(62-17(3)74)37(82)46(26(11-69)95-52)102-55-41(86)39(84)34(79)23(8-66)93-55)104-48-28(13-71)98-56(42(87)40(48)85)103-47-27(12-70)97-54(33(38(47)83)64-19(5)76)101-45-25(10-68)96-53(32(36(45)81)63-18(4)75)100-44-24(9-67)94-51(92-14-20(59)50(88)89)30(35(44)80)61-16(2)73/h20-49,51-56,65-71,77-87H,6-14,59H2,1-5H3,(H,60,72)(H,61,73)(H,62,74)(H,63,75)(H,64,76)(H,88,89)(H,90,91)/t20-,21?,22?,23+,24+,25-,26-,27-,28+,29?,30+,31-,32-,33-,34-,35+,36-,37-,38-,39-,40+,41+,42+,43?,44-,45-,46-,47-,48-,49?,51?,52-,53-,54-,55+,56+,58-/m0/s1 |
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| SMILES (mnx) | [CH3:1][C:15]([NH:60][CH:29]1[CH:21]([OH:77])[CH2:6][C@:58]([C:57](=[O:90])[OH:91])([O:104][C@H:48]2[C@@H:28]([CH2:13][OH:71])[O:98][C@H:56]([O:103][C@H:47]3[C@H:27]([CH2:12][OH:70])[O:97][C@@H:54]([O:101][C@H:45]4[C@H:25]([CH2:10][OH:68])[O:96][C@@H:53]([O:100][C@H:44]5[C@@H:24]([CH2:9][OH:67])[O:94][CH:51]([O:92][CH2:14][C@@H:20]([C:50](=[O:88])[OH:89])[NH2:59])[C@H:30]([NH:61][C:16]([CH3:2])=[O:73])[C@H:35]5[OH:80])[C@@H:32]([NH:63][C:18]([CH3:4])=[O:75])[C@@H:36]4[OH:81])[C@@H:33]([NH:64][C:19]([CH3:5])=[O:76])[C@@H:38]3[OH:83])[C@H:42]([OH:87])[C@H:40]2[OH:85])[O:105][CH:49]1[CH:43]([CH:22]([CH2:7][OH:65])[OH:78])[O:99][C@H:52]1[C@@H:31]([NH:62][C:17]([CH3:3])=[O:74])[C@H:37]([OH:82])[C@@H:46]([O:102][C@@H:55]2[C@H:41]([OH:86])[C@@H:39]([OH:84])[C@@H:34]([OH:79])[C@@H:23]([CH2:8][OH:66])[O:93]2)[C@H:26]([CH2:11][OH:69])[O:95]1)=[O:72] |
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