| Properties | Image |
|---|
| MNX_ID | MNXM1132575 |
 |
| reference | metacycM:CPD-23841 |
| formula | C85H139N3O26P2 |
| global charge | -2 |
| mol weight | 1680.99 |
| InChIKey | XZMZMJWAUCBZBA-CLORKPEVSA-L |
| InChI | InChI=1S/C85H141N3O26P2/c1-52(2)27-17-28-53(3)29-18-30-54(4)31-19-32-55(5)33-20-34-56(6)35-21-36-57(7)37-22-38-58(8)39-23-40-59(9)41-24-42-60(10)43-25-44-61(11)45-26-46-62(12)47-48-106-115(101,102)114-116(103,104)113-83-72(88-66(16)93)81(75(96)67(49-89)108-83)112-82-71(87-65(15)92)76(97)80(68(50-90)109-82)111-85-79(100)78(99)74(95)69(110-85)51-105-84-77(98)70(86-64(14)91)73(94)63(13)107-84/h27,29,31,33,35,37,39,41,43,45,47,63,67-85,89-90,94-100H,17-26,28,30,32,34,36,38,40,42,44,46,48-51H2,1-16H3,(H,86,91)(H,87,92)(H,88,93)(H,101,102)(H,103,104)/p-2/b53-29-,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-,62-47-/t63-,67-,68-,69-,70+,71-,72-,73+,74-,75-,76-,77-,78+,79-,80+,81-,82-,83-,84-,85-/m1/s1 |
| SMILES | CC(=O)N[C@H]1[C@@H](O)[C@@H](C)O[C@@H](OC[C@H]2O[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](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]4NC(C)=O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C85H141N3O26P2/c1-52(2)27-17-28-53(3)29-18-30-54(4)31-19-32-55(5)33-20-34-56(6)35-21-36-57(7)37-22-38-58(8)39-23-40-59(9)41-24-42-60(10)43-25-44-61(11)45-26-46-62(12)47-48-106-115(101,102)114-116(103,104)113-83-72(88-66(16)93)81(75(96)67(49-89)108-83)112-82-71(87-65(15)92)76(97)80(68(50-90)109-82)111-85-79(100)78(99)74(95)69(110-85)51-105-84-77(98)70(86-64(14)91)73(94)63(13)107-84/h27,29,31,33,35,37,39,41,43,45,47,63,67-85,89-90,94-100H,17-26,28,30,32,34,36,38,40,42,44,46,48-51H2,1-16H3,(H,86,91)(H,87,92)(H,88,93)(H,101,102)(H,103,104)/b53-29-,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-,62-47-/t63-,67-,68-,69-,70+,71-,72-,73+,74-,75-,76-,77-,78+,79-,80+,81-,82-,83-,84-,85-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C:52]([CH3:2])=[CH:27][CH2:17][CH2:28]/[C:53]([CH3:3])=[CH:29]\[CH2:18][CH2:30]/[C:54]([CH3:4])=[CH:31]\[CH2:19][CH2:32]/[C:55]([CH3:5])=[CH:33]\[CH2:20][CH2:34]/[C:56]([CH3:6])=[CH:35]\[CH2:21][CH2:36]/[C:57]([CH3:7])=[CH:37]\[CH2:22][CH2:38]/[C:58]([CH3:8])=[CH:39]\[CH2:23][CH2:40]/[C:59]([CH3:9])=[CH:41]\[CH2:24][CH2:42]/[C:60]([CH3:10])=[CH:43]\[CH2:25][CH2:44]/[C:61]([CH3:11])=[CH:45]\[CH2:26][CH2:46]/[C:62]([CH3:12])=[CH:47]\[CH2:48][O:106][P:115]([OH:101])(=[O:102])[O:114][P:116]([OH:103])(=[O:104])[O:113][C@@H:83]1[C@H:72]([N:88]=[C:66]([CH3:16])[OH:93])[C@@H:81]([O:112][C@@H:82]2[C@H:71]([N:87]=[C:65]([CH3:15])[OH:92])[C@@H:76]([OH:97])[C@@H:80]([O:111][C@@H:85]3[C@H:79]([OH:100])[C@@H:78]([OH:99])[C@H:74]([OH:95])[C@@H:69]([CH2:51][O:105][C@H:84]4[C@H:77]([OH:98])[C@@H:70]([N:86]=[C:64]([CH3:14])[OH:91])[C@@H:73]([OH:94])[C@@H:63]([CH3:13])[O:107]4)[O:110]3)[C@@H:68]([CH2:50][OH:90])[O:109]2)[C@H:75]([OH:96])[C@@H:67]([CH2:49][OH:89])[O:108]1 |
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