| Properties | Image |
|---|
| MNX_ID | MNXM12379 |
 |
| reference | metacycM:CPD-11997 |
| formula | C82H131N7O23P2 |
| global charge | -4 |
| mol weight | 1644.924 |
| InChIKey | VUFAGTBSJIOYBG-YBOSCUEQSA-J |
| InChI | InChI=1S/C82H135N7O23P2/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)49-50-108-113(104,105)112-114(106,107)111-82-72(87-66(16)91)74(73(93)70(51-90)110-82)109-65(15)77(96)84-63(13)76(95)89-69(81(102)103)47-48-71(92)88-68(46-26-45-67(83)80(100)101)78(97)85-62(12)75(94)86-64(14)79(98)99/h27,29,31,33,35,37,39,41,43,49,62-65,67-70,72-74,82,90,93H,17-26,28,30,32,34,36,38,40,42,44-48,50-51,83H2,1-16H3,(H,84,96)(H,85,97)(H,86,94)(H,87,91)(H,88,92)(H,89,95)(H,98,99)(H,100,101)(H,102,103)(H,104,105)(H,106,107)/p-4/b53-29+,54-31+,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-49-/t62-,63+,64-,65-,67-,68+,69-,70-,72-,73-,74-,82-/m1/s1 |
| SMILES | CC(=O)N[C@H]1[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)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C82H135N7O23P2/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)49-50-108-113(104,105)112-114(106,107)111-82-72(87-66(16)91)74(73(93)70(51-90)110-82)109-65(15)77(96)84-63(13)76(95)89-69(81(102)103)47-48-71(92)88-68(46-26-45-67(83)80(100)101)78(97)85-62(12)75(94)86-64(14)79(98)99/h27,29,31,33,35,37,39,41,43,49,62-65,67-70,72-74,82,90,93H,17-26,28,30,32,34,36,38,40,42,44-48,50-51,83H2,1-16H3,(H,84,96)(H,85,97)(H,86,94)(H,87,91)(H,88,92)(H,89,95)(H,98,99)(H,100,101)(H,102,103)(H,104,105)(H,106,107)/b53-29+,54-31+,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-49-/t62-,63+,64-,65-,67-,68+,69-,70-,72-,73-,74-,82-/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:49]\[CH2:50][O:108][P:113]([OH:104])(=[O:105])[O:112][P:114]([OH:106])(=[O:107])[O:111][C@@H:82]1[C@H:72]([N:87]=[C:66]([CH3:16])[OH:91])[C@@H:74]([O:109][C@H:65]([CH3:15])[C:77](=[N:84][C@@H:63]([CH3:13])[C:76](=[N:89][C@H:69]([CH2:47][CH2:48][C:71](=[N:88][C@@H:68]([CH2:46][CH2:26][CH2:45][C@H:67]([C:80](=[O:100])[OH:101])[NH2:83])[C:78](=[N:85][C@H:62]([CH3:12])[C:75](=[N:86][C@H:64]([CH3:14])[C:79](=[O:98])[OH:99])[OH:94])[OH:97])[OH:92])[C:81](=[O:102])[OH:103])[OH:95])[OH:96])[C@H:73]([OH:93])[C@@H:70]([CH2:51][OH:90])[O:110]1 |
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