| Properties | Image |
|---|
| MNX_ID | MNXM1560656 |
 |
| reference | vmhM:ksii_core4_pre8
vmhM:ksii_core4_pre8 |
| formula | C80H131N8O59S |
| global charge | -1 |
| mol weight | 2180.992 |
| InChIKey | SXILIMNPBRQMPN-ACXQVDIGSA-M |
| InChI | InChI=1S/C80H132N8O59S/c1-20(99)82-39-28(106)8-80(79(123)124,144-66-37(17-97)135-77(57(119)55(66)117)143-63-34(14-94)132-74(44(51(63)113)87-25(6)104)139-61-32(12-92)131-73(43(49(61)111)86-24(5)103)138-60-31(11-91)129-70(127-19-27(81)69(121)122)41(48(60)110)84-22(3)101)145-68(39)59(29(107)9-89)137-72-42(85-23(4)102)50(112)62(33(13-93)130-72)142-76-56(118)53(115)64(35(15-95)134-76)141-75-45(88-26(7)105)52(114)67(38(18-98)133-75)146-148(125,126)147-78-58(120)54(116)65(36(16-96)136-78)140-71-40(83-21(2)100)47(109)46(108)30(10-90)128-71/h27-68,70-78,89-98,106-120H,8-19,81H2,1-7H3,(H,82,99)(H,83,100)(H,84,101)(H,85,102)(H,86,103)(H,87,104)(H,88,105)(H,121,122)(H,123,124)/p-1/t27-,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-,67-,68?,70?,71-,72-,73-,74-,75-,76+,77+,78+,80-/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]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5NC(C)=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/C80H132N8O59S/c1-20(99)82-39-28(106)8-80(79(123)124,144-66-37(17-97)135-77(57(119)55(66)117)143-63-34(14-94)132-74(44(51(63)113)87-25(6)104)139-61-32(12-92)131-73(43(49(61)111)86-24(5)103)138-60-31(11-91)129-70(127-19-27(81)69(121)122)41(48(60)110)84-22(3)101)145-68(39)59(29(107)9-89)137-72-42(85-23(4)102)50(112)62(33(13-93)130-72)142-76-56(118)53(115)64(35(15-95)134-76)141-75-45(88-26(7)105)52(114)67(38(18-98)133-75)146-148(125,126)147-78-58(120)54(116)65(36(16-96)136-78)140-71-40(83-21(2)100)47(109)46(108)30(10-90)128-71/h27-68,70-78,89-98,106-120H,8-19,81H2,1-7H3,(H,82,99)(H,83,100)(H,84,101)(H,85,102)(H,86,103)(H,87,104)(H,88,105)(H,121,122)(H,123,124)/t27-,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-,67-,68?,70?,71-,72-,73-,74-,75-,76+,77+,78+,80-/m0/s1 |
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| SMILES (mnx) | [CH3:1][C:20]([NH:82][CH:39]1[CH:28]([OH:106])[CH2:8][C@:80]([C:79](=[O:123])[OH:124])([O:144][C@H:66]2[C@@H:37]([CH2:17][OH:97])[O:135][C@H:77]([O:143][C@H:63]3[C@H:34]([CH2:14][OH:94])[O:132][C@@H:74]([O:139][C@H:61]4[C@H:32]([CH2:12][OH:92])[O:131][C@@H:73]([O:138][C@H:60]5[C@@H:31]([CH2:11][OH:91])[O:129][CH:70]([O:127][CH2:19][C@@H:27]([C:69](=[O:121])[OH:122])[NH2:81])[C@H:41]([NH:84][C:22]([CH3:3])=[O:101])[C@H:48]5[OH:110])[C@@H:43]([NH:86][C:24]([CH3:5])=[O:103])[C@@H:49]4[OH:111])[C@@H:44]([NH:87][C:25]([CH3:6])=[O:104])[C@@H:51]3[OH:113])[C@H:57]([OH:119])[C@H:55]2[OH:117])[O:145][CH:68]1[CH:59]([CH:29]([CH2:9][OH:89])[OH:107])[O:137][C@H:72]1[C@@H:42]([NH:85][C:23]([CH3:4])=[O:102])[C@H:50]([OH:112])[C@@H:62]([O:142][C@@H:76]2[C@H:56]([OH:118])[C@@H:53]([OH:115])[C@@H:64]([O:141][C@H:75]3[C@@H:45]([NH:88][C:26]([CH3:7])=[O:105])[C@H:52]([OH:114])[C@@H:67]([O:146][S:148](=[O:125])(=[O:126])[O:147][C@@H:78]4[C@H:58]([OH:120])[C@@H:54]([OH:116])[C@@H:65]([O:140][C@H:71]5[C@@H:40]([NH:83][C:21]([CH3:2])=[O:100])[C@H:47]([OH:109])[C@@H:46]([OH:108])[C@H:30]([CH2:10][OH:90])[O:128]5)[C@@H:36]([CH2:16][OH:96])[O:136]4)[C@H:38]([CH2:18][OH:98])[O:133]3)[C@@H:35]([CH2:15][OH:95])[O:134]2)[C@H:33]([CH2:13][OH:93])[O:130]1)=[O:99] |
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