| Properties | Image |
|---|
| MNX_ID | MNXM164786 |
 |
| reference | metacycM:CPD-19324 |
| formula | C82H138N3O27P3 |
| global charge | -2 |
| mol weight | 1690.922 |
| InChIKey | XEPFLXAWYGDFGN-HZCRIXGLSA-L |
| InChI | InChI=1S/C82H140N3O27P3/c1-52(2)26-16-27-53(3)28-17-29-54(4)30-18-31-55(5)32-19-33-56(6)34-20-35-57(7)36-21-37-58(8)38-22-39-59(9)40-23-41-60(10)42-24-43-61(11)44-25-45-62(12)46-47-104-114(99,100)112-115(101,102)111-81-72(85-65(15)88)79(70(83)63(13)107-81)110-82-78(96)77(95)75(93)69(109-82)51-106-113(97,98)105-50-67(90)73(91)66(89)49-103-80-71(84-64(14)87)76(94)74(92)68(48-86)108-80/h26,28,30,32,34,36,38,40,42,44,46,63,66-82,86,89-96H,16-25,27,29,31,33,35,37,39,41,43,45,47-51,83H2,1-15H3,(H,84,87)(H,85,88)(H,97,98)(H,99,100)(H,101,102)/p-2/b53-28+,54-30+,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-,62-46-/t63-,66+,67-,68-,69-,70+,71-,72-,73+,74+,75-,76-,77+,78-,79+,80-,81+,82+/m1/s1 |
| SMILES | CC(=O)N[C@H]1[C@H](OC[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])OC[C@H]2O[C@@H](O[C@H]3[C@@H]([NH3+])[C@@H](C)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]3NC(C)=O)[C@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C82H140N3O27P3/c1-52(2)26-16-27-53(3)28-17-29-54(4)30-18-31-55(5)32-19-33-56(6)34-20-35-57(7)36-21-37-58(8)38-22-39-59(9)40-23-41-60(10)42-24-43-61(11)44-25-45-62(12)46-47-104-114(99,100)112-115(101,102)111-81-72(85-65(15)88)79(70(83)63(13)107-81)110-82-78(96)77(95)75(93)69(109-82)51-106-113(97,98)105-50-67(90)73(91)66(89)49-103-80-71(84-64(14)87)76(94)74(92)68(48-86)108-80/h26,28,30,32,34,36,38,40,42,44,46,63,66-82,86,89-96H,16-25,27,29,31,33,35,37,39,41,43,45,47-51,83H2,1-15H3,(H,84,87)(H,85,88)(H,97,98)(H,99,100)(H,101,102)/b53-28+,54-30+,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-,62-46-/t63-,66+,67-,68-,69-,70+,71-,72-,73+,74+,75-,76-,77+,78-,79+,80-,81+,82+/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:52]([CH3:2])=[CH:26][CH2:16][CH2:27]/[C:53]([CH3:3])=[CH:28]/[CH2:17][CH2:29]/[C:54]([CH3:4])=[CH:30]/[CH2:18][CH2:31]/[C:55]([CH3:5])=[CH:32]\[CH2:19][CH2:33]/[C:56]([CH3:6])=[CH:34]\[CH2:20][CH2:35]/[C:57]([CH3:7])=[CH:36]\[CH2:21][CH2:37]/[C:58]([CH3:8])=[CH:38]\[CH2:22][CH2:39]/[C:59]([CH3:9])=[CH:40]\[CH2:23][CH2:41]/[C:60]([CH3:10])=[CH:42]\[CH2:24][CH2:43]/[C:61]([CH3:11])=[CH:44]\[CH2:25][CH2:45]/[C:62]([CH3:12])=[CH:46]\[CH2:47][O:104][P:114]([OH:99])(=[O:100])[O:112][P:115]([OH:101])(=[O:102])[O:111][C@H:81]1[C@H:72]([N:85]=[C:65]([CH3:15])[OH:88])[C@@H:79]([O:110][C@H:82]2[C@H:78]([OH:96])[C@@H:77]([OH:95])[C@H:75]([OH:93])[C@@H:69]([CH2:51][O:106][P:113]([OH:97])(=[O:98])[O:105][CH2:50][C@H:67]([C@H:73]([C@H:66]([CH2:49][O:103][C@H:80]3[C@H:71]([N:84]=[C:64]([CH3:14])[OH:87])[C@@H:76]([OH:94])[C@@H:74]([OH:92])[C@@H:68]([CH2:48][OH:86])[O:108]3)[OH:89])[OH:91])[OH:90])[O:109]2)[C@@H:70]([NH2:83])[C@@H:63]([CH3:13])[O:107]1 |
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