| Properties | Image |
|---|
| MNX_ID | MNXM1560641 |
 |
| reference | vmhM:ksii_core2_pre4
vmhM:ksii_core2_pre4 |
| formula | C56H92N5O41 |
| global charge | -1 |
| mol weight | 1491.346 |
| InChIKey | YFMBBQUDUWTGQQ-WGXHDDFVSA-M |
| InChI | InChI=1S/C56H93N5O41/c1-14(69)58-27-19(73)5-56(55(87)88,102-47(27)41(20(74)6-62)96-53-39(83)36(80)44(24(10-66)94-53)97-50-29(60-16(3)71)33(77)43(23(9-65)92-50)99-52-38(82)35(79)31(75)21(7-63)90-52)101-46-26(12-68)93-51(30(34(46)78)61-17(4)72)98-45-25(11-67)95-54(40(84)37(45)81)100-42-22(8-64)91-49(89-13-18(57)48(85)86)28(32(42)76)59-15(2)70/h18-47,49-54,62-68,73-84H,5-13,57H2,1-4H3,(H,58,69)(H,59,70)(H,60,71)(H,61,72)(H,85,86)(H,87,88)/p-1/t18-,19-,20+,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+,49?,50?,51-,52?,53?,54+,56+/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](OC5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[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/C56H93N5O41/c1-14(69)58-27-19(73)5-56(55(87)88,102-47(27)41(20(74)6-62)96-53-39(83)36(80)44(24(10-66)94-53)97-50-29(60-16(3)71)33(77)43(23(9-65)92-50)99-52-38(82)35(79)31(75)21(7-63)90-52)101-46-26(12-68)93-51(30(34(46)78)61-17(4)72)98-45-25(11-67)95-54(40(84)37(45)81)100-42-22(8-64)91-49(89-13-18(57)48(85)86)28(32(42)76)59-15(2)70/h18-47,49-54,62-68,73-84H,5-13,57H2,1-4H3,(H,58,69)(H,59,70)(H,60,71)(H,61,72)(H,85,86)(H,87,88)/t18-,19-,20+,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+,49?,50?,51-,52?,53?,54+,56+/m0/s1 |
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| SMILES (mnx) | [CH3:1][C:14]([NH:58][C@@H:27]1[C@@H:19]([OH:73])[CH2:5][C@@:56]([C:55](=[O:87])[OH:88])([O:101][C@H:46]2[C@H:26]([CH2:12][OH:68])[O:93][C@@H:51]([O:98][CH:45]3[C@@H:25]([CH2:11][OH:67])[O:95][C@H:54]([O:100][CH:42]4[C@@H:22]([CH2:8][OH:64])[O:91][CH:49]([O:89][CH2:13][C@@H:18]([C:48](=[O:85])[OH:86])[NH2:57])[C@H:28]([NH:59][C:15]([CH3:2])=[O:70])[C@H:32]4[OH:76])[C@H:40]([OH:84])[C@H:37]3[OH:81])[C@@H:30]([NH:61][C:17]([CH3:4])=[O:72])[C@@H:34]2[OH:78])[O:102][C@H:47]1[C@@H:41]([C@@H:20]([CH2:6][OH:62])[OH:74])[O:96][CH:53]1[C@H:39]([OH:83])[C@@H:36]([OH:80])[C@@H:44]([O:97][CH:50]2[C@@H:29]([NH:60][C:16]([CH3:3])=[O:71])[C@H:33]([OH:77])[C@@H:43]([O:99][CH:52]3[C@H:38]([OH:82])[C@@H:35]([OH:79])[C@@H:31]([OH:75])[C@@H:21]([CH2:7][OH:63])[O:90]3)[C@H:23]([CH2:9][OH:65])[O:92]2)[C@@H:24]([CH2:10][OH:66])[O:94]1)=[O:69] |
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