| Properties | Image |
|---|
| MNX_ID | MNXM1132658 |
 |
| reference | metacycM:CPD-23942 |
| formula | C91H148N2O33P2 |
| global charge | -2 |
| mol weight | 1860.114 |
| InChIKey | UPZNEIAACJQPOG-KUHOKMPFSA-L |
| InChI | InChI=1S/C91H150N2O33P2/c1-53(2)26-16-27-54(3)28-17-29-55(4)30-18-31-56(5)32-19-33-57(6)34-20-35-58(7)36-21-37-59(8)38-22-39-60(9)40-23-41-61(10)42-24-43-62(11)44-25-45-63(12)46-47-116-127(110,111)126-128(112,113)125-88-72(92-64(13)97)85(77(103)71(120-88)51-114-66(15)99)123-87-73(93-65(14)98)86(124-90-82(108)79(105)75(101)68(49-95)118-90)84(69(50-96)119-87)122-91-83(109)80(106)76(102)70(121-91)52-115-89-81(107)78(104)74(100)67(48-94)117-89/h26,28,30,32,34,36,38,40,42,44,46,67-91,94-96,100-109H,16-25,27,29,31,33,35,37,39,41,43,45,47-52H2,1-15H3,(H,92,97)(H,93,98)(H,110,111)(H,112,113)/p-2/b54-28+,55-30+,56-32-,57-34-,58-36-,59-38-,60-40-,61-42-,62-44-,63-46-/t67-,68-,69-,70-,71-,72-,73-,74+,75-,76+,77+,78+,79+,80+,81-,82-,83-,84+,85-,86-,87-,88-,89+,90+,91-/m1/s1 |
| SMILES | CC(=O)N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@@H](COC(C)=O)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]2NC(C)=O)O[C@H](CO)[C@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C91H150N2O33P2/c1-53(2)26-16-27-54(3)28-17-29-55(4)30-18-31-56(5)32-19-33-57(6)34-20-35-58(7)36-21-37-59(8)38-22-39-60(9)40-23-41-61(10)42-24-43-62(11)44-25-45-63(12)46-47-116-127(110,111)126-128(112,113)125-88-72(92-64(13)97)85(77(103)71(120-88)51-114-66(15)99)123-87-73(93-65(14)98)86(124-90-82(108)79(105)75(101)68(49-95)118-90)84(69(50-96)119-87)122-91-83(109)80(106)76(102)70(121-91)52-115-89-81(107)78(104)74(100)67(48-94)117-89/h26,28,30,32,34,36,38,40,42,44,46,67-91,94-96,100-109H,16-25,27,29,31,33,35,37,39,41,43,45,47-52H2,1-15H3,(H,92,97)(H,93,98)(H,110,111)(H,112,113)/b54-28+,55-30+,56-32-,57-34-,58-36-,59-38-,60-40-,61-42-,62-44-,63-46-/t67-,68-,69-,70-,71-,72-,73-,74+,75-,76+,77+,78+,79+,80+,81-,82-,83-,84+,85-,86-,87-,88-,89+,90+,91-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:53]([CH3:2])=[CH:26][CH2:16][CH2:27]/[C:54]([CH3:3])=[CH:28]/[CH2:17][CH2:29]/[C:55]([CH3:4])=[CH:30]/[CH2:18][CH2:31]/[C:56]([CH3:5])=[CH:32]\[CH2:19][CH2:33]/[C:57]([CH3:6])=[CH:34]\[CH2:20][CH2:35]/[C:58]([CH3:7])=[CH:36]\[CH2:21][CH2:37]/[C:59]([CH3:8])=[CH:38]\[CH2:22][CH2:39]/[C:60]([CH3:9])=[CH:40]\[CH2:23][CH2:41]/[C:61]([CH3:10])=[CH:42]\[CH2:24][CH2:43]/[C:62]([CH3:11])=[CH:44]\[CH2:25][CH2:45]/[C:63]([CH3:12])=[CH:46]\[CH2:47][O:116][P:127]([OH:110])(=[O:111])[O:126][P:128]([OH:112])(=[O:113])[O:125][C@@H:88]1[C@H:72]([N:92]=[C:64]([CH3:13])[OH:97])[C@@H:85]([O:123][C@@H:87]2[C@H:73]([N:93]=[C:65]([CH3:14])[OH:98])[C@@H:86]([O:124][C@H:90]3[C@H:82]([OH:108])[C@@H:79]([OH:105])[C@H:75]([OH:101])[C@@H:68]([CH2:49][OH:95])[O:118]3)[C@@H:84]([O:122][C@@H:91]3[C@H:83]([OH:109])[C@@H:80]([OH:106])[C@@H:76]([OH:102])[C@@H:70]([CH2:52][O:115][C@@H:89]4[C@H:81]([OH:107])[C@@H:78]([OH:104])[C@@H:74]([OH:100])[C@@H:67]([CH2:48][OH:94])[O:117]4)[O:121]3)[C@@H:69]([CH2:50][OH:96])[O:119]2)[C@@H:77]([OH:103])[C@@H:71]([CH2:51][O:114][C:66]([CH3:15])=[O:99])[O:120]1 |
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