| Properties | Image |
|---|
| MNX_ID | MNXM1132555 |
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| reference | metacycM:CPD-23819 |
| formula | C89H146N2O30P2 |
| global charge | -2 |
| mol weight | 1786.079 |
| InChIKey | DPFFOPRWUCRRDI-CBRBQMIASA-L |
| InChI | InChI=1S/C89H148N2O30P2/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)46-47-110-122(106,107)121-123(108,109)120-87-74(91-66(15)97)82(77(102)71(51-94)113-87)116-88-80(105)83(78(103)72(52-95)114-88)118-86-73(90-65(14)96)81(76(101)70(50-93)112-86)117-89-84(79(104)75(100)69(49-92)115-89)119-85-68(99)48-67(98)64(13)111-85/h26,28,30,32,34,36,38,40,42,44,46,64,67-89,92-95,98-105H,16-25,27,29,31,33,35,37,39,41,43,45,47-52H2,1-15H3,(H,90,96)(H,91,97)(H,106,107)(H,108,109)/p-2/b54-28+,55-30+,56-32-,57-34-,58-36-,59-38-,60-40-,61-42-,62-44-,63-46-/t64-,67-,68-,69+,70+,71+,72+,73+,74+,75-,76+,77+,78-,79-,80+,81+,82+,83-,84+,85+,86-,87+,88+,89-/m0/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)CC/C=C(\C)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[C@H]3O[C@@H](C)[C@@H](O)C[C@@H]3O)[C@H]2NC(C)=O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C89H148N2O30P2/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)46-47-110-122(106,107)121-123(108,109)120-87-74(91-66(15)97)82(77(102)71(51-94)113-87)116-88-80(105)83(78(103)72(52-95)114-88)118-86-73(90-65(14)96)81(76(101)70(50-93)112-86)117-89-84(79(104)75(100)69(49-92)115-89)119-85-68(99)48-67(98)64(13)111-85/h26,28,30,32,34,36,38,40,42,44,46,64,67-89,92-95,98-105H,16-25,27,29,31,33,35,37,39,41,43,45,47-52H2,1-15H3,(H,90,96)(H,91,97)(H,106,107)(H,108,109)/b54-28+,55-30+,56-32-,57-34-,58-36-,59-38-,60-40-,61-42-,62-44-,63-46-/t64-,67-,68-,69+,70+,71+,72+,73+,74+,75-,76+,77+,78-,79-,80+,81+,82+,83-,84+,85+,86-,87+,88+,89-/m0/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:110][P:122]([OH:106])(=[O:107])[O:121][P:123]([OH:108])(=[O:109])[O:120][C@@H:87]1[C@H:74]([N:91]=[C:66]([CH3:15])[OH:97])[C@@H:82]([O:116][C@@H:88]2[C@H:80]([OH:105])[C@@H:83]([O:118][C@H:86]3[C@H:73]([N:90]=[C:65]([CH3:14])[OH:96])[C@@H:81]([O:117][C@H:89]4[C@H:84]([O:119][C@@H:85]5[C@@H:68]([OH:99])[CH2:48][C@H:67]([OH:98])[C@H:64]([CH3:13])[O:111]5)[C@@H:79]([OH:104])[C@@H:75]([OH:100])[C@@H:69]([CH2:49][OH:92])[O:115]4)[C@H:76]([OH:101])[C@@H:70]([CH2:50][OH:93])[O:112]3)[C@@H:78]([OH:103])[C@@H:72]([CH2:52][OH:95])[O:114]2)[C@H:77]([OH:102])[C@@H:71]([CH2:51][OH:94])[O:113]1 |
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