| Properties | Image |
|---|
| MNX_ID | MNXM1560646 |
 |
| reference | vmhM:ksii_core2_pre9
vmhM:ksii_core2_pre9 |
| formula | C78H127N7O62S2 |
| global charge | -2 |
| mol weight | 2218.995 |
| InChIKey | KPKMFODNYGVFTP-VOPYSBAJSA-L |
| InChI | InChI=1S/C78H129N7O62S2/c1-19(96)80-37-26(102)7-78(77(119)120,143-63-34(15-93)129-70(40(45(63)106)83-22(4)99)138-60-31(12-90)133-74(53(114)49(60)110)141-57-28(9-87)127-68(126-18-25(79)67(117)118)38(43(57)104)81-20(2)97)144-66(37)56(27(103)8-86)136-73-52(113)48(109)59(30(11-89)132-73)137-69-39(82-21(3)98)44(105)58(29(10-88)128-69)142-75-54(115)50(111)61(32(13-91)134-75)139-72-42(85-24(6)101)47(108)65(36(17-95)131-72)146-149(124,125)147-76-55(116)51(112)62(33(14-92)135-76)140-71-41(84-23(5)100)46(107)64(35(16-94)130-71)145-148(121,122)123/h25-66,68-76,86-95,102-116H,7-18,79H2,1-6H3,(H,80,96)(H,81,97)(H,82,98)(H,83,99)(H,84,100)(H,85,101)(H,117,118)(H,119,120)(H,121,122,123)/p-2/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](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]6O[C@@H](CO)[C@H](OS(=O)(=O)O[C@H]7O[C@H](CO)[C@H](O[C@@H]8O[C@@H](CO)[C@H](OS(=O)(=O)[O-])[C@@H](O)[C@@H]8NC(C)=O)[C@H](O)[C@H]7O)[C@@H](O)[C@@H]6NC(C)=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/C78H129N7O62S2/c1-19(96)80-37-26(102)7-78(77(119)120,143-63-34(15-93)129-70(40(45(63)106)83-22(4)99)138-60-31(12-90)133-74(53(114)49(60)110)141-57-28(9-87)127-68(126-18-25(79)67(117)118)38(43(57)104)81-20(2)97)144-66(37)56(27(103)8-86)136-73-52(113)48(109)59(30(11-89)132-73)137-69-39(82-21(3)98)44(105)58(29(10-88)128-69)142-75-54(115)50(111)61(32(13-91)134-75)139-72-42(85-24(6)101)47(108)65(36(17-95)131-72)146-149(124,125)147-76-55(116)51(112)62(33(14-92)135-76)140-71-41(84-23(5)100)46(107)64(35(16-94)130-71)145-148(121,122)123/h25-66,68-76,86-95,102-116H,7-18,79H2,1-6H3,(H,80,96)(H,81,97)(H,82,98)(H,83,99)(H,84,100)(H,85,101)(H,117,118)(H,119,120)(H,121,122,123)/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:119])[OH:120])([O:143][C@H:63]2[C@H:34]([CH2:15][OH:93])[O:129][C@@H:70]([O:138][CH:60]3[C@@H:31]([CH2:12][OH:90])[O:133][C@H:74]([O:141][CH:57]4[C@@H:28]([CH2:9][OH:87])[O:127][CH:68]([O:126][CH2:18][C@@H:25]([C:67](=[O:117])[OH:118])[NH2:79])[C@H:38]([NH:81][C:20]([CH3:2])=[O:97])[C@H:43]4[OH:104])[C@H:53]([OH:114])[C@H:49]3[OH:110])[C@@H:40]([NH:83][C:22]([CH3:4])=[O:99])[C@@H:45]2[OH:106])[O:144][C@H:66]1[C@@H:56]([C@@H:27]([CH2:8][OH:86])[OH:103])[O:136][CH:73]1[C@H:52]([OH:113])[C@@H:48]([OH:109])[C@@H:59]([O:137][CH:69]2[C@@H:39]([NH:82][C:21]([CH3:3])=[O:98])[C@H:44]([OH:105])[C@@H:58]([O:142][CH:75]3[C@H:54]([OH:115])[C@@H:50]([OH:111])[C@@H:61]([O:139][C@H:72]4[C@@H:42]([NH:85][C:24]([CH3:6])=[O:101])[C@H:47]([OH:108])[C@@H:65]([O:146][S:149](=[O:124])(=[O:125])[O:147][C@@H:76]5[C@H:55]([OH:116])[C@@H:51]([OH:112])[C@@H:62]([O:140][C@H:71]6[C@@H:41]([NH:84][C:23]([CH3:5])=[O:100])[C@H:46]([OH:107])[C@@H:64]([O:145][S:148]([OH:121])(=[O:122])=[O:123])[C@H:35]([CH2:16][OH:94])[O:130]6)[C@@H:33]([CH2:14][OH:92])[O:135]5)[C@H:36]([CH2:17][OH:95])[O:131]4)[C@@H:32]([CH2:13][OH:91])[O:134]3)[C@H:29]([CH2:10][OH:88])[O:128]2)[C@@H:30]([CH2:11][OH:89])[O:132]1)=[O:96] |
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