| Properties | Image |
|---|
| MNX_ID | MNXM1560645 |
 |
| reference | vmhM:ksii_core2_pre8
vmhM:ksii_core2_pre8 |
| formula | C78H128N7O59S |
| global charge | -1 |
| mol weight | 2139.939 |
| InChIKey | PSNFDUFCDHNBNK-QQQRWJGISA-M |
| InChI | InChI=1S/C78H129N7O59S/c1-19(96)80-37-26(102)7-78(77(120)121,141-64-35(16-94)128-71(41(47(64)108)84-23(5)100)137-61-32(13-91)131-74(54(115)50(61)111)139-58-29(10-88)126-68(124-18-25(79)67(118)119)39(45(58)106)82-21(3)98)142-66(37)57(27(103)8-86)134-73-53(114)49(110)60(31(12-90)130-73)136-70-40(83-22(4)99)46(107)59(30(11-89)127-70)140-75-55(116)51(112)62(33(14-92)132-75)138-72-42(85-24(6)101)48(109)65(36(17-95)129-72)143-145(122,123)144-76-56(117)52(113)63(34(15-93)133-76)135-69-38(81-20(2)97)44(105)43(104)28(9-87)125-69/h25-66,68-76,86-95,102-117H,7-18,79H2,1-6H3,(H,80,96)(H,81,97)(H,82,98)(H,83,99)(H,84,100)(H,85,101)(H,118,119)(H,120,121)/p-1/t25-,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?,62-,63-,64-,65-,66+,68?,69-,70?,71-,72-,73?,74+,75?,76+,78+/m0/s1 |
| SMILES | CC(=O)N[C@@H]1[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](OS(=O)(=O)O[C@@H]3[C@@H](O)[C@H](NC(C)=O)[C@H](O[C@@H]4[C@H](O)[C@@H](O)C(O[C@@H]5[C@@H](O)[C@H](NC(C)=O)C(O[C@@H]6[C@H](O)[C@@H](O)C(O[C@@H]([C@@H]7O[C@@](O[C@@H]8[C@@H](O)[C@H](NC(C)=O)[C@H](OC9[C@@H](CO)O[C@H](OC%10[C@@H](CO)OC(OC[C@H]([NH3+])C(=O)[O-])[C@H](NC(C)=O)[C@H]%10O)[C@H](O)[C@H]9O)O[C@H]8CO)(C(=O)[O-])C[C@H](O)[C@H]7NC(C)=O)[C@H](O)CO)O[C@@H]6CO)O[C@H]5CO)O[C@@H]4CO)O[C@H]3CO)O[C@@H]2CO)O[C@@H](CO)[C@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C78H129N7O59S/c1-19(96)80-37-26(102)7-78(77(120)121,141-64-35(16-94)128-71(41(47(64)108)84-23(5)100)137-61-32(13-91)131-74(54(115)50(61)111)139-58-29(10-88)126-68(124-18-25(79)67(118)119)39(45(58)106)82-21(3)98)142-66(37)57(27(103)8-86)134-73-53(114)49(110)60(31(12-90)130-73)136-70-40(83-22(4)99)46(107)59(30(11-89)127-70)140-75-55(116)51(112)62(33(14-92)132-75)138-72-42(85-24(6)101)48(109)65(36(17-95)129-72)143-145(122,123)144-76-56(117)52(113)63(34(15-93)133-76)135-69-38(81-20(2)97)44(105)43(104)28(9-87)125-69/h25-66,68-76,86-95,102-117H,7-18,79H2,1-6H3,(H,80,96)(H,81,97)(H,82,98)(H,83,99)(H,84,100)(H,85,101)(H,118,119)(H,120,121)/t25-,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?,62-,63-,64-,65-,66+,68?,69-,70?,71-,72-,73?,74+,75?,76+,78+/m0/s1 |
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| SMILES (mnx) | [CH3:1][C:19]([NH:80][C@@H:37]1[C@@H:26]([OH:102])[CH2:7][C@@:78]([C:77](=[O:120])[OH:121])([O:141][C@H:64]2[C@H:35]([CH2:16][OH:94])[O:128][C@@H:71]([O:137][CH:61]3[C@@H:32]([CH2:13][OH:91])[O:131][C@H:74]([O:139][CH:58]4[C@@H:29]([CH2:10][OH:88])[O:126][CH:68]([O:124][CH2:18][C@@H:25]([C:67](=[O:118])[OH:119])[NH2:79])[C@H:39]([NH:82][C:21]([CH3:3])=[O:98])[C@H:45]4[OH:106])[C@H:54]([OH:115])[C@H:50]3[OH:111])[C@@H:41]([NH:84][C:23]([CH3:5])=[O:100])[C@@H:47]2[OH:108])[O:142][C@H:66]1[C@@H:57]([C@@H:27]([CH2:8][OH:86])[OH:103])[O:134][CH:73]1[C@H:53]([OH:114])[C@@H:49]([OH:110])[C@@H:60]([O:136][CH:70]2[C@@H:40]([NH:83][C:22]([CH3:4])=[O:99])[C@H:46]([OH:107])[C@@H:59]([O:140][CH:75]3[C@H:55]([OH:116])[C@@H:51]([OH:112])[C@@H:62]([O:138][C@H:72]4[C@@H:42]([NH:85][C:24]([CH3:6])=[O:101])[C@H:48]([OH:109])[C@@H:65]([O:143][S:145](=[O:122])(=[O:123])[O:144][C@@H:76]5[C@H:56]([OH:117])[C@@H:52]([OH:113])[C@@H:63]([O:135][C@H:69]6[C@@H:38]([NH:81][C:20]([CH3:2])=[O:97])[C@H:44]([OH:105])[C@@H:43]([OH:104])[C@H:28]([CH2:9][OH:87])[O:125]6)[C@@H:34]([CH2:15][OH:93])[O:133]5)[C@H:36]([CH2:17][OH:95])[O:129]4)[C@@H:33]([CH2:14][OH:92])[O:132]3)[C@H:30]([CH2:11][OH:89])[O:127]2)[C@@H:31]([CH2:12][OH:90])[O:130]1)=[O:96] |
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