| Properties | Image |
|---|
| MNX_ID | MNXM1560655 |
 |
| reference | vmhM:ksii_core4_pre7
vmhM:ksii_core4_pre7 |
| formula | C72H118N7O54S |
| global charge | -1 |
| mol weight | 1977.798 |
| InChIKey | OMGKBYLVYSMQRL-YLHNTOMPSA-M |
| InChI | InChI=1S/C72H119N7O54S/c1-18(89)74-35-25(95)7-72(71(111)112,130-59-33(15-87)123-69(52(108)49(59)105)129-57-31(13-85)120-66(39(45(57)101)78-22(5)93)126-55-29(11-83)119-65(38(43(55)99)77-21(4)92)125-54-28(10-82)117-63(115-17-24(73)62(109)110)36(42(54)98)75-19(2)90)131-61(35)53(26(96)8-80)124-64-37(76-20(3)91)44(100)56(30(12-84)118-64)128-68-51(107)48(104)58(32(14-86)122-68)127-67-40(79-23(6)94)46(102)60(34(16-88)121-67)132-134(113,114)133-70-50(106)47(103)41(97)27(9-81)116-70/h24-61,63-70,80-88,95-108H,7-17,73H2,1-6H3,(H,74,89)(H,75,90)(H,76,91)(H,77,92)(H,78,93)(H,79,94)(H,109,110)(H,111,112)/p-1/t24-,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+,50+,51+,52+,53?,54-,55-,56-,57-,58-,59-,60-,61?,63?,64-,65-,66-,67-,68+,69+,70+,72-/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@@H]1O[C@@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@@H](CO)[C@H](OS(=O)(=O)O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1NC(C)=O)C(O)CO |
MNX internals
| InChI (mnx) | InChI=1/C72H119N7O54S/c1-18(89)74-35-25(95)7-72(71(111)112,130-59-33(15-87)123-69(52(108)49(59)105)129-57-31(13-85)120-66(39(45(57)101)78-22(5)93)126-55-29(11-83)119-65(38(43(55)99)77-21(4)92)125-54-28(10-82)117-63(115-17-24(73)62(109)110)36(42(54)98)75-19(2)90)131-61(35)53(26(96)8-80)124-64-37(76-20(3)91)44(100)56(30(12-84)118-64)128-68-51(107)48(104)58(32(14-86)122-68)127-67-40(79-23(6)94)46(102)60(34(16-88)121-67)132-134(113,114)133-70-50(106)47(103)41(97)27(9-81)116-70/h24-61,63-70,80-88,95-108H,7-17,73H2,1-6H3,(H,74,89)(H,75,90)(H,76,91)(H,77,92)(H,78,93)(H,79,94)(H,109,110)(H,111,112)/t24-,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+,50+,51+,52+,53?,54-,55-,56-,57-,58-,59-,60-,61?,63?,64-,65-,66-,67-,68+,69+,70+,72-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C:18]([NH:74][CH:35]1[CH:25]([OH:95])[CH2:7][C@:72]([C:71](=[O:111])[OH:112])([O:130][C@H:59]2[C@@H:33]([CH2:15][OH:87])[O:123][C@H:69]([O:129][C@H:57]3[C@H:31]([CH2:13][OH:85])[O:120][C@@H:66]([O:126][C@H:55]4[C@H:29]([CH2:11][OH:83])[O:119][C@@H:65]([O:125][C@H:54]5[C@@H:28]([CH2:10][OH:82])[O:117][CH:63]([O:115][CH2:17][C@@H:24]([C:62](=[O:109])[OH:110])[NH2:73])[C@H:36]([NH:75][C:19]([CH3:2])=[O:90])[C@H:42]5[OH:98])[C@@H:38]([NH:77][C:21]([CH3:4])=[O:92])[C@@H:43]4[OH:99])[C@@H:39]([NH:78][C:22]([CH3:5])=[O:93])[C@@H:45]3[OH:101])[C@H:52]([OH:108])[C@H:49]2[OH:105])[O:131][CH:61]1[CH:53]([CH:26]([CH2:8][OH:80])[OH:96])[O:124][C@H:64]1[C@@H:37]([NH:76][C:20]([CH3:3])=[O:91])[C@H:44]([OH:100])[C@@H:56]([O:128][C@@H:68]2[C@H:51]([OH:107])[C@@H:48]([OH:104])[C@@H:58]([O:127][C@H:67]3[C@@H:40]([NH:79][C:23]([CH3:6])=[O:94])[C@H:46]([OH:102])[C@@H:60]([O:132][S:134](=[O:113])(=[O:114])[O:133][C@@H:70]4[C@H:50]([OH:106])[C@@H:47]([OH:103])[C@@H:41]([OH:97])[C@@H:27]([CH2:9][OH:81])[O:116]4)[C@H:34]([CH2:16][OH:88])[O:121]3)[C@@H:32]([CH2:14][OH:86])[O:122]2)[C@H:30]([CH2:12][OH:84])[O:118]1)=[O:89] |
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