| Properties | Image |
|---|
| MNX_ID | MNXM726446 |
 |
| reference | metacycM:CPD-5161 |
| formula | C108H178N2O27P2 |
| global charge | -2 |
| mol weight | 1998.547 |
| InChIKey | ZTJFEYPCTFISRM-VEZSZZSESA-L |
| InChI | InChI=1S/C108H180N2O27P2/c1-71(2)35-20-36-72(3)37-21-38-73(4)39-22-40-74(5)41-23-42-75(6)43-24-44-76(7)45-25-46-77(8)47-26-48-78(9)49-27-50-79(10)51-28-52-80(11)53-29-54-81(12)55-30-56-82(13)57-31-58-83(14)59-32-60-84(15)61-33-62-85(16)63-34-64-86(17)65-66-128-138(124,125)137-139(126,127)136-106-94(110-88(19)116)98(120)102(92(70-114)132-106)133-105-93(109-87(18)115)97(119)103(91(69-113)131-105)134-108-101(123)104(96(118)90(68-112)130-108)135-107-100(122)99(121)95(117)89(67-111)129-107/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,86,89-108,111-114,117-123H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-70H2,1-19H3,(H,109,115)(H,110,116)(H,124,125)(H,126,127)/p-2/b72-37+,73-39+,74-41-,75-43-,76-45-,77-47-,78-49-,79-51-,80-53-,81-55-,82-57-,83-59-,84-61-,85-63-/t86?,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99+,100+,101+,102-,103-,104+,105+,106-,107-,108+/m1/s1 |
| SMILES | CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](OP(=O)([O-])OP(=O)([O-])OCCC(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)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)O[C@@H]2CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C108H180N2O27P2/c1-71(2)35-20-36-72(3)37-21-38-73(4)39-22-40-74(5)41-23-42-75(6)43-24-44-76(7)45-25-46-77(8)47-26-48-78(9)49-27-50-79(10)51-28-52-80(11)53-29-54-81(12)55-30-56-82(13)57-31-58-83(14)59-32-60-84(15)61-33-62-85(16)63-34-64-86(17)65-66-128-138(124,125)137-139(126,127)136-106-94(110-88(19)116)98(120)102(92(70-114)132-106)133-105-93(109-87(18)115)97(119)103(91(69-113)131-105)134-108-101(123)104(96(118)90(68-112)130-108)135-107-100(122)99(121)95(117)89(67-111)129-107/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,86,89-108,111-114,117-123H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-70H2,1-19H3,(H,109,115)(H,110,116)(H,124,125)(H,126,127)/b72-37+,73-39+,74-41-,75-43-,76-45-,77-47-,78-49-,79-51-,80-53-,81-55-,82-57-,83-59-,84-61-,85-63-/t86?,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99+,100+,101+,102-,103-,104+,105+,106-,107-,108+/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:71]([CH3:2])=[CH:35][CH2:20][CH2:36]/[C:72]([CH3:3])=[CH:37]/[CH2:21][CH2:38]/[C:73]([CH3:4])=[CH:39]/[CH2:22][CH2:40]/[C:74]([CH3:5])=[CH:41]\[CH2:23][CH2:42]/[C:75]([CH3:6])=[CH:43]\[CH2:24][CH2:44]/[C:76]([CH3:7])=[CH:45]\[CH2:25][CH2:46]/[C:77]([CH3:8])=[CH:47]\[CH2:26][CH2:48]/[C:78]([CH3:9])=[CH:49]\[CH2:27][CH2:50]/[C:79]([CH3:10])=[CH:51]\[CH2:28][CH2:52]/[C:80]([CH3:11])=[CH:53]\[CH2:29][CH2:54]/[C:81]([CH3:12])=[CH:55]\[CH2:30][CH2:56]/[C:82]([CH3:13])=[CH:57]\[CH2:31][CH2:58]/[C:83]([CH3:14])=[CH:59]\[CH2:32][CH2:60]/[C:84]([CH3:15])=[CH:61]\[CH2:33][CH2:62]/[C:85]([CH3:16])=[CH:63]\[CH2:34][CH2:64][CH:86]([CH3:17])[CH2:65][CH2:66][O:128][P:138]([OH:124])(=[O:125])[O:137][P:139]([OH:126])(=[O:127])[O:136][C@@H:106]1[C@H:94]([N:110]=[C:88]([CH3:19])[OH:116])[C@@H:98]([OH:120])[C@H:102]([O:133][C@H:105]2[C@H:93]([N:109]=[C:87]([CH3:18])[OH:115])[C@@H:97]([OH:119])[C@H:103]([O:134][C@H:108]3[C@@H:101]([OH:123])[C@@H:104]([O:135][C@@H:107]4[C@@H:100]([OH:122])[C@@H:99]([OH:121])[C@H:95]([OH:117])[C@@H:89]([CH2:67][OH:111])[O:129]4)[C@H:96]([OH:118])[C@@H:90]([CH2:68][OH:112])[O:130]3)[C@@H:91]([CH2:69][OH:113])[O:131]2)[C@@H:92]([CH2:70][OH:114])[O:132]1 |
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