| Properties | Image |
|---|
| MNX_ID | MNXM1106920 |
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| reference | metacycM:CPD-19351 |
| formula | C83H130N2O29P2 |
| global charge | -4 |
| mol weight | 1681.886 |
| InChIKey | RRUWUEGMDWWMSP-YBGORGBCSA-J |
| InChI | InChI=1S/C83H134N2O29P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-106-115(101,102)114-116(103,104)113-81-64(84-60(13)87)68(91)66(89)63(108-81)48-105-80-65(85-61(14)88)74(67(90)62(47-86)107-80)109-83-73(96)71(94)75(77(112-83)79(99)100)110-82-72(95)69(92)70(93)76(111-82)78(97)98/h25,27,29,31,33,35,37,39,41,43,45,62-77,80-83,86,89-96H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,84,87)(H,85,88)(H,97,98)(H,99,100)(H,101,102)(H,103,104)/p-4/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t62-,63-,64-,65-,66+,67+,68-,69+,70+,71-,72-,73-,74-,75+,76+,77+,80-,81-,82-,83-/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]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C83H134N2O29P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-106-115(101,102)114-116(103,104)113-81-64(84-60(13)87)68(91)66(89)63(108-81)48-105-80-65(85-61(14)88)74(67(90)62(47-86)107-80)109-83-73(96)71(94)75(77(112-83)79(99)100)110-82-72(95)69(92)70(93)76(111-82)78(97)98/h25,27,29,31,33,35,37,39,41,43,45,62-77,80-83,86,89-96H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,84,87)(H,85,88)(H,97,98)(H,99,100)(H,101,102)(H,103,104)/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t62-,63-,64-,65-,66+,67+,68-,69+,70+,71-,72-,73-,74-,75+,76+,77+,80-,81-,82-,83-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:49]([CH3:2])=[CH:25][CH2:15][CH2:26]/[C:50]([CH3:3])=[CH:27]/[CH2:16][CH2:28]/[C:51]([CH3:4])=[CH:29]/[CH2:17][CH2:30]/[C:52]([CH3:5])=[CH:31]\[CH2:18][CH2:32]/[C:53]([CH3:6])=[CH:33]\[CH2:19][CH2:34]/[C:54]([CH3:7])=[CH:35]\[CH2:20][CH2:36]/[C:55]([CH3:8])=[CH:37]\[CH2:21][CH2:38]/[C:56]([CH3:9])=[CH:39]\[CH2:22][CH2:40]/[C:57]([CH3:10])=[CH:41]\[CH2:23][CH2:42]/[C:58]([CH3:11])=[CH:43]\[CH2:24][CH2:44]/[C:59]([CH3:12])=[CH:45]\[CH2:46][O:106][P:115]([OH:101])(=[O:102])[O:114][P:116]([OH:103])(=[O:104])[O:113][C@@H:81]1[C@H:64]([N:84]=[C:60]([CH3:13])[OH:87])[C@@H:68]([OH:91])[C@@H:66]([OH:89])[C@@H:63]([CH2:48][O:105][C@H:80]2[C@H:65]([N:85]=[C:61]([CH3:14])[OH:88])[C@@H:74]([O:109][C@H:83]3[C@H:73]([OH:96])[C@@H:71]([OH:94])[C@H:75]([O:110][C@H:82]4[C@H:72]([OH:95])[C@@H:69]([OH:92])[C@H:70]([OH:93])[C@@H:76]([C:78](=[O:97])[OH:98])[O:111]4)[C@@H:77]([C:79](=[O:99])[OH:100])[O:112]3)[C@@H:67]([OH:90])[C@@H:62]([CH2:47][OH:86])[O:107]2)[O:108]1 |
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