| Properties | Image |
|---|
| MNX_ID | MNXM21147 |
 |
| reference | metacycM:CPD-5802 |
| formula | C74H122N2O22P3 |
| global charge | -3 |
| mol weight | 1484.704 |
| InChIKey | VALAJJHDWQFMQN-ZSZZJKOGSA-K |
| InChI | InChI=1S/C74H125N2O22P3/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-91-100(87,88)98-101(89,90)97-74-68(76-63(14)81)69(83)71(65(48-78)94-74)95-73-67(75-62(13)80)70(84)72(66(49-79)93-73)96-99(85,86)92-50-64(82)47-77/h25,27,29,31,33,35,37,39,41,43,45,64-74,77-79,82-84H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,75,80)(H,76,81)(H,85,86)(H,87,88)(H,89,90)/p-3/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65-,66-,67+,68-,69-,70-,71?,72-,73+,74-/m1/s1 |
| SMILES | CC(=O)N[C@@H]1[C@H](OC2[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](NC(C)=O)[C@H]2O)O[C@H](CO)[C@@H](OP(=O)([O-])OC[C@H](O)CO)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C74H125N2O22P3/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-91-100(87,88)98-101(89,90)97-74-68(76-63(14)81)69(83)71(65(48-78)94-74)95-73-67(75-62(13)80)70(84)72(66(49-79)93-73)96-99(85,86)92-50-64(82)47-77/h25,27,29,31,33,35,37,39,41,43,45,64-74,77-79,82-84H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,75,80)(H,76,81)(H,85,86)(H,87,88)(H,89,90)/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65-,66-,67+,68-,69-,70-,71?,72-,73+,74-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:51]([CH3:2])=[CH:25][CH2:15][CH2:26]/[C:52]([CH3:3])=[CH:27]/[CH2:16][CH2:28]/[C:53]([CH3:4])=[CH:29]/[CH2:17][CH2:30]/[C:54]([CH3:5])=[CH:31]\[CH2:18][CH2:32]/[C:55]([CH3:6])=[CH:33]\[CH2:19][CH2:34]/[C:56]([CH3:7])=[CH:35]\[CH2:20][CH2:36]/[C:57]([CH3:8])=[CH:37]\[CH2:21][CH2:38]/[C:58]([CH3:9])=[CH:39]\[CH2:22][CH2:40]/[C:59]([CH3:10])=[CH:41]\[CH2:23][CH2:42]/[C:60]([CH3:11])=[CH:43]\[CH2:24][CH2:44]/[C:61]([CH3:12])=[CH:45]\[CH2:46][O:91][P:100]([OH:87])(=[O:88])[O:98][P:101]([OH:89])(=[O:90])[O:97][C@@H:74]1[C@H:68]([N:76]=[C:63]([CH3:14])[OH:81])[C@@H:69]([OH:83])[CH:71]([O:95][C@H:73]2[C@@H:67]([N:75]=[C:62]([CH3:13])[OH:80])[C@@H:70]([OH:84])[C@H:72]([O:96][P:99]([OH:85])(=[O:86])[O:92][CH2:50][C@@H:64]([CH2:47][OH:77])[OH:82])[C@@H:66]([CH2:49][OH:79])[O:93]2)[C@@H:65]([CH2:48][OH:78])[O:94]1 |
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