| Properties | Image |
|---|
| MNX_ID | MNXM1132582 |
 |
| reference | metacycM:CPD-23848 |
| formula | C79H129N3O21P2 |
| global charge | -2 |
| mol weight | 1518.849 |
| InChIKey | VFJFYADHUCSEHZ-OMDMYKCZSA-L |
| InChI | InChI=1S/C79H131N3O21P2/c1-51(2)27-17-28-52(3)29-18-30-53(4)31-19-32-54(5)33-20-34-55(6)35-21-36-56(7)37-22-38-57(8)39-23-40-58(9)41-24-42-59(10)43-25-44-60(11)45-26-46-61(12)47-48-96-104(92,93)103-105(94,95)102-79-70(82-65(16)87)76(73(90)67(50-84)99-79)101-78-69(81-64(15)86)75(71(88)62(13)97-78)100-77-68(80-63(14)85)74(91)72(89)66(49-83)98-77/h27,29,31,33,35,37,39,41,43,45,47,62,66-79,83-84,88-91H,17-26,28,30,32,34,36,38,40,42,44,46,48-50H2,1-16H3,(H,80,85)(H,81,86)(H,82,87)(H,92,93)(H,94,95)/p-2/b52-29+,53-31+,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-,61-47-/t62-,66+,67+,68+,69-,70+,71-,72+,73+,74+,75-,76+,77+,78+,79+/m0/s1 |
| SMILES | CC(=O)N[C@@H]1[C@@H](O[C@H]2[C@H](O)[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]2NC(C)=O)O[C@@H](C)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O |
MNX internals
| InChI (mnx) | InChI=1/C79H131N3O21P2/c1-51(2)27-17-28-52(3)29-18-30-53(4)31-19-32-54(5)33-20-34-55(6)35-21-36-56(7)37-22-38-57(8)39-23-40-58(9)41-24-42-59(10)43-25-44-60(11)45-26-46-61(12)47-48-96-104(92,93)103-105(94,95)102-79-70(82-65(16)87)76(73(90)67(50-84)99-79)101-78-69(81-64(15)86)75(71(88)62(13)97-78)100-77-68(80-63(14)85)74(91)72(89)66(49-83)98-77/h27,29,31,33,35,37,39,41,43,45,47,62,66-79,83-84,88-91H,17-26,28,30,32,34,36,38,40,42,44,46,48-50H2,1-16H3,(H,80,85)(H,81,86)(H,82,87)(H,92,93)(H,94,95)/b52-29+,53-31+,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-,61-47-/t62-,66+,67+,68+,69-,70+,71-,72+,73+,74+,75-,76+,77+,78+,79+/m0/s1 |
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| SMILES (mnx) | [CH3:1][C:51]([CH3:2])=[CH:27][CH2:17][CH2:28]/[C:52]([CH3:3])=[CH:29]/[CH2:18][CH2:30]/[C:53]([CH3:4])=[CH:31]/[CH2:19][CH2:32]/[C:54]([CH3:5])=[CH:33]\[CH2:20][CH2:34]/[C:55]([CH3:6])=[CH:35]\[CH2:21][CH2:36]/[C:56]([CH3:7])=[CH:37]\[CH2:22][CH2:38]/[C:57]([CH3:8])=[CH:39]\[CH2:23][CH2:40]/[C:58]([CH3:9])=[CH:41]\[CH2:24][CH2:42]/[C:59]([CH3:10])=[CH:43]\[CH2:25][CH2:44]/[C:60]([CH3:11])=[CH:45]\[CH2:26][CH2:46]/[C:61]([CH3:12])=[CH:47]\[CH2:48][O:96][P:104]([OH:92])(=[O:93])[O:103][P:105]([OH:94])(=[O:95])[O:102][C@@H:79]1[C@H:70]([N:82]=[C:65]([CH3:16])[OH:87])[C@@H:76]([O:101][C@@H:78]2[C@@H:69]([N:81]=[C:64]([CH3:15])[OH:86])[C@H:75]([O:100][C@@H:77]3[C@H:68]([N:80]=[C:63]([CH3:14])[OH:85])[C@@H:74]([OH:91])[C@H:72]([OH:89])[C@@H:66]([CH2:49][OH:83])[O:98]3)[C@@H:71]([OH:88])[C@H:62]([CH3:13])[O:97]2)[C@H:73]([OH:90])[C@@H:67]([CH2:50][OH:84])[O:99]1 |
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