| Properties | Image |
|---|
| MNX_ID | MNXM1132627 |
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| reference | metacycM:CPD-23899 |
| formula | C88H144N2O30P2 |
| global charge | -2 |
| mol weight | 1772.052 |
| InChIKey | ATDHEGJQRCRMLO-DPFOCXKSSA-L |
| InChI | InChI=1S/C88H146N2O30P2/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)46-47-109-121(105,106)120-122(107,108)119-84-71(90-65(15)96)82(74(99)67(49-92)111-84)117-88-79(104)83(118-86-77(102)76(101)73(98)66(48-91)112-86)81(69(51-94)114-88)116-87-78(103)80(68(50-93)113-87)115-85-75(100)70(89-64(14)95)72(97)63(13)110-85/h26,28,30,32,34,36,38,40,42,44,46,63,66-88,91-94,97-104H,16-25,27,29,31,33,35,37,39,41,43,45,47-51H2,1-15H3,(H,89,95)(H,90,96)(H,105,106)(H,107,108)/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-,83-,84-,85+,86-,87+,88+/m1/s1 |
| SMILES | CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](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)O[C@@H]2CO)O[C@H](C)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C88H146N2O30P2/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)46-47-109-121(105,106)120-122(107,108)119-84-71(90-65(15)96)82(74(99)67(49-92)111-84)117-88-79(104)83(118-86-77(102)76(101)73(98)66(48-91)112-86)81(69(51-94)114-88)116-87-78(103)80(68(50-93)113-87)115-85-75(100)70(89-64(14)95)72(97)63(13)110-85/h26,28,30,32,34,36,38,40,42,44,46,63,66-88,91-94,97-104H,16-25,27,29,31,33,35,37,39,41,43,45,47-51H2,1-15H3,(H,89,95)(H,90,96)(H,105,106)(H,107,108)/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-,83-,84-,85+,86-,87+,88+/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:109][P:121]([OH:105])(=[O:106])[O:120][P:122]([OH:107])(=[O:108])[O:119][C@@H:84]1[C@H:71]([N:90]=[C:65]([CH3:15])[OH:96])[C@@H:82]([O:117][C@H:88]2[C@H:79]([OH:104])[C@@H:83]([O:118][C@@H:86]3[C@H:77]([OH:102])[C@@H:76]([OH:101])[C@@H:73]([OH:98])[C@@H:66]([CH2:48][OH:91])[O:112]3)[C@@H:81]([O:116][C@H:87]3[C@H:78]([OH:103])[C@H:80]([O:115][C@H:85]4[C@H:75]([OH:100])[C@@H:70]([N:89]=[C:64]([CH3:14])[OH:95])[C@H:72]([OH:97])[C@@H:63]([CH3:13])[O:110]4)[C@@H:68]([CH2:50][OH:93])[O:113]3)[C@@H:69]([CH2:51][OH:94])[O:114]2)[C@@H:74]([OH:99])[C@@H:67]([CH2:49][OH:92])[O:111]1 |
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