| Properties | Image |
|---|
| MNX_ID | MNXM1132682 |
 |
| reference | metacycM:CPD-24001 |
| formula | C89H140N2O34P2 |
| global charge | -4 |
| mol weight | 1844.027 |
| InChIKey | YNFMDROALNMJCX-OACFUHFTSA-J |
| InChI | InChI=1S/C89H144N2O34P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-114-126(110,111)125-127(112,113)124-86-67(91-62(14)96)79(120-87-73(102)70(99)68(97)63(47-92)116-87)77(65(49-94)117-86)118-85-66(90-61(13)95)78(69(98)64(48-93)115-85)119-89-76(105)80(75(104)82(123-89)84(108)109)121-88-74(103)71(100)72(101)81(122-88)83(106)107/h25,27,29,31,33,35,37,39,41,43,45,63-82,85-89,92-94,97-105H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,90,95)(H,91,96)(H,106,107)(H,108,109)(H,110,111)(H,112,113)/p-4/b51-27-,52-29-,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t63-,64-,65-,66-,67-,68+,69-,70+,71+,72-,73-,74-,75-,76-,77+,78-,79-,80+,81+,82+,85+,86-,87+,88+,89-/m1/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]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](C(=O)[O-])[C@H](O)[C@H](O[C@H]4O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H]2NC(C)=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C89H144N2O34P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-114-126(110,111)125-127(112,113)124-86-67(91-62(14)96)79(120-87-73(102)70(99)68(97)63(47-92)116-87)77(65(49-94)117-86)118-85-66(90-61(13)95)78(69(98)64(48-93)115-85)119-89-76(105)80(75(104)82(123-89)84(108)109)121-88-74(103)71(100)72(101)81(122-88)83(106)107/h25,27,29,31,33,35,37,39,41,43,45,63-82,85-89,92-94,97-105H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,90,95)(H,91,96)(H,106,107)(H,108,109)(H,110,111)(H,112,113)/b51-27-,52-29-,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t63-,64-,65-,66-,67-,68+,69-,70+,71+,72-,73-,74-,75-,76-,77+,78-,79-,80+,81+,82+,85+,86-,87+,88+,89-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C:50]([CH3:2])=[CH:25][CH2:15][CH2:26]/[C:51]([CH3:3])=[CH:27]\[CH2:16][CH2:28]/[C:52]([CH3:4])=[CH:29]\[CH2:17][CH2:30]/[C:53]([CH3:5])=[CH:31]\[CH2:18][CH2:32]/[C:54]([CH3:6])=[CH:33]\[CH2:19][CH2:34]/[C:55]([CH3:7])=[CH:35]\[CH2:20][CH2:36]/[C:56]([CH3:8])=[CH:37]\[CH2:21][CH2:38]/[C:57]([CH3:9])=[CH:39]\[CH2:22][CH2:40]/[C:58]([CH3:10])=[CH:41]\[CH2:23][CH2:42]/[C:59]([CH3:11])=[CH:43]\[CH2:24][CH2:44]/[C:60]([CH3:12])=[CH:45]\[CH2:46][O:114][P:126]([OH:110])(=[O:111])[O:125][P:127]([OH:112])(=[O:113])[O:124][C@@H:86]1[C@H:67]([N:91]=[C:62]([CH3:14])[OH:96])[C@@H:79]([O:120][C@H:87]2[C@H:73]([OH:102])[C@@H:70]([OH:99])[C@@H:68]([OH:97])[C@@H:63]([CH2:47][OH:92])[O:116]2)[C@@H:77]([O:118][C@H:85]2[C@H:66]([N:90]=[C:61]([CH3:13])[OH:95])[C@@H:78]([O:119][C@H:89]3[C@H:76]([OH:105])[C@@H:80]([O:121][C@@H:88]4[C@H:74]([OH:103])[C@@H:71]([OH:100])[C@@H:72]([OH:101])[C@@H:81]([C:83](=[O:106])[OH:107])[O:122]4)[C@@H:75]([OH:104])[C@@H:82]([C:84](=[O:108])[OH:109])[O:123]3)[C@H:69]([OH:98])[C@@H:64]([CH2:48][OH:93])[O:115]2)[C@@H:65]([CH2:49][OH:94])[O:117]1 |
|