| Properties | Image |
|---|
| MNX_ID | MNXM1371991 |
 |
| reference | metacycM:CPD0-2279 |
| formula | C89H145NO32P2 |
| global charge | -2 |
| mol weight | 1803.062 |
| InChIKey | NYDKXESIKHJNQU-QMOIQEMSSA-L |
| InChI | InChI=1S/C89H147NO32P2/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)46-47-112-123(106,107)122-124(108,109)121-85-70(90-64(14)93)82(74(99)69(116-85)51-110-86-78(103)75(100)72(97)67(49-92)115-86)119-89-84(114-65(15)94)83(71(96)63(13)113-89)120-88-79(104)76(101)73(98)68(117-88)50-111-87-80(105)77(102)81(118-87)66(95)48-91/h26,28,30,32,34,36,38,40,42,44,46,63,66-89,91-92,95-105H,16-25,27,29,31,33,35,37,39,41,43,45,47-51H2,1-15H3,(H,90,93)(H,106,107)(H,108,109)/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+,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]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@H]2O[C@H](CO[C@@H]3O[C@@H]([C@H](O)CO)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1OC(C)=O |
MNX internals
| InChI (mnx) | InChI=1/C89H147NO32P2/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)46-47-112-123(106,107)122-124(108,109)121-85-70(90-64(14)93)82(74(99)69(116-85)51-110-86-78(103)75(100)72(97)67(49-92)115-86)119-89-84(114-65(15)94)83(71(96)63(13)113-89)120-88-79(104)76(101)73(98)68(117-88)50-111-87-80(105)77(102)81(118-87)66(95)48-91/h26,28,30,32,34,36,38,40,42,44,46,63,66-89,91-92,95-105H,16-25,27,29,31,33,35,37,39,41,43,45,47-51H2,1-15H3,(H,90,93)(H,106,107)(H,108,109)/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+,89-/m0/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:112][P:123]([OH:106])(=[O:107])[O:122][P:124]([OH:108])(=[O:109])[O:121][C@@H:85]1[C@H:70]([N:90]=[C:64]([CH3:14])[OH:93])[C@@H:82]([O:119][C@H:89]2[C@H:84]([O:114][C:65]([CH3:15])=[O:94])[C@H:83]([O:120][C@@H:88]3[C@H:79]([OH:104])[C@@H:76]([OH:101])[C@H:73]([OH:98])[C@@H:68]([CH2:50][O:111][C@H:87]4[C@H:80]([OH:105])[C@@H:77]([OH:102])[C@H:81]([C@@H:66]([CH2:48][OH:91])[OH:95])[O:118]4)[O:117]3)[C@@H:71]([OH:96])[C@H:63]([CH3:13])[O:113]2)[C@H:74]([OH:99])[C@@H:69]([CH2:51][O:110][C@@H:86]2[C@H:78]([OH:103])[C@@H:75]([OH:100])[C@H:72]([OH:97])[C@@H:67]([CH2:49][OH:92])[O:115]2)[O:116]1 |
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