| Properties | Image |
|---|
| MNX_ID | MNXM164784 |
 |
| reference | metacycM:CPD-19342 |
| formula | C96H158N4O43P5 |
| global charge | -5 |
| mol weight | 2211.175 |
| InChIKey | TYMKFVFBSXXMFU-RJNRLDLZSA-I |
| InChI | InChI=1S/C96H163N4O43P5/c1-56(2)27-17-28-57(3)29-18-30-58(4)31-19-32-59(5)33-20-34-60(6)35-21-36-61(7)37-22-38-62(8)39-23-40-63(9)41-24-42-64(10)43-25-44-65(11)45-26-46-66(12)47-48-128-147(124,125)143-148(126,127)142-94-79(99-69(15)107)85(114)89(74(51-103)135-94)137-92-78(98-68(14)106)86(115)90(75(52-104)134-92)139-144(118,119)129-53-71(109)54-130-145(120,121)141-95-80(100-70(16)108)91(83(112)73(50-102)133-95)138-96-88(117)87(116)82(111)76(136-96)55-131-146(122,123)140-93-77(97-67(13)105)84(113)81(110)72(49-101)132-93/h27,29,31,33,35,37,39,41,43,45,47,71-96,101-104,109-117H,17-26,28,30,32,34,36,38,40,42,44,46,48-55H2,1-16H3,(H,97,105)(H,98,106)(H,99,107)(H,100,108)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,126,127)/p-5/b57-29+,58-31+,59-33-,60-35-,61-37-,62-39-,63-41-,64-43-,65-45-,66-47-/t71-,72+,73+,74+,75+,76+,77+,78-,79+,80+,81-,82+,83-,84+,85+,86+,87-,88+,89?,90+,91+,92-,93-,94+,95-,96-/m0/s1 |
| SMILES | CC(=O)N[C@@H]1[C@H](OC2[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]2O)O[C@H](CO)[C@@H](OP(=O)([O-])OC[C@H](O)COP(=O)([O-])O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COP(=O)([O-])O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C96H163N4O43P5/c1-56(2)27-17-28-57(3)29-18-30-58(4)31-19-32-59(5)33-20-34-60(6)35-21-36-61(7)37-22-38-62(8)39-23-40-63(9)41-24-42-64(10)43-25-44-65(11)45-26-46-66(12)47-48-128-147(124,125)143-148(126,127)142-94-79(99-69(15)107)85(114)89(74(51-103)135-94)137-92-78(98-68(14)106)86(115)90(75(52-104)134-92)139-144(118,119)129-53-71(109)54-130-145(120,121)141-95-80(100-70(16)108)91(83(112)73(50-102)133-95)138-96-88(117)87(116)82(111)76(136-96)55-131-146(122,123)140-93-77(97-67(13)105)84(113)81(110)72(49-101)132-93/h27,29,31,33,35,37,39,41,43,45,47,71-96,101-104,109-117H,17-26,28,30,32,34,36,38,40,42,44,46,48-55H2,1-16H3,(H,97,105)(H,98,106)(H,99,107)(H,100,108)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,126,127)/b57-29+,58-31+,59-33-,60-35-,61-37-,62-39-,63-41-,64-43-,65-45-,66-47-/t71-,72+,73+,74+,75+,76+,77+,78-,79+,80+,81-,82+,83-,84+,85+,86+,87-,88+,89?,90+,91+,92-,93-,94+,95-,96-/m0/s1 |
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| SMILES (mnx) | [CH3:1][C:56]([CH3:2])=[CH:27][CH2:17][CH2:28]/[C:57]([CH3:3])=[CH:29]/[CH2:18][CH2:30]/[C:58]([CH3:4])=[CH:31]/[CH2:19][CH2:32]/[C:59]([CH3:5])=[CH:33]\[CH2:20][CH2:34]/[C:60]([CH3:6])=[CH:35]\[CH2:21][CH2:36]/[C:61]([CH3:7])=[CH:37]\[CH2:22][CH2:38]/[C:62]([CH3:8])=[CH:39]\[CH2:23][CH2:40]/[C:63]([CH3:9])=[CH:41]\[CH2:24][CH2:42]/[C:64]([CH3:10])=[CH:43]\[CH2:25][CH2:44]/[C:65]([CH3:11])=[CH:45]\[CH2:26][CH2:46]/[C:66]([CH3:12])=[CH:47]\[CH2:48][O:128][P:147]([OH:124])(=[O:125])[O:143][P:148]([OH:126])(=[O:127])[O:142][C@@H:94]1[C@H:79]([N:99]=[C:69]([CH3:15])[OH:107])[C@@H:85]([OH:114])[CH:89]([O:137][C@H:92]2[C@@H:78]([N:98]=[C:68]([CH3:14])[OH:106])[C@@H:86]([OH:115])[C@H:90]([O:139][P:144]([OH:118])(=[O:119])[O:129][CH2:53][C@@H:71]([CH2:54][O:130][P:145]([OH:120])(=[O:121])[O:141][C@H:95]3[C@H:80]([N:100]=[C:70]([CH3:16])[OH:108])[C@@H:91]([O:138][C@H:96]4[C@H:88]([OH:117])[C@@H:87]([OH:116])[C@H:82]([OH:111])[C@@H:76]([CH2:55][O:131][P:146]([OH:122])(=[O:123])[O:140][C@H:93]5[C@H:77]([N:97]=[C:67]([CH3:13])[OH:105])[C@@H:84]([OH:113])[C@@H:81]([OH:110])[C@@H:72]([CH2:49][OH:101])[O:132]5)[O:136]4)[C@@H:83]([OH:112])[C@@H:73]([CH2:50][OH:102])[O:133]3)[OH:109])[C@@H:75]([CH2:52][OH:104])[O:134]2)[C@@H:74]([CH2:51][OH:103])[O:135]1 |
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