| Properties | Image |
|---|
| MNX_ID | MNXM1132750 |
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| reference | metacycM:CPD-24122 |
| formula | C83H136N2O30P3 |
| global charge | -3 |
| mol weight | 1734.907 |
| InChIKey | AUVBDEPCOJGKAS-JLGZWKMJSA-K |
| InChI | InChI=1S/C83H139N2O30P3/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)45-46-105-117(101,102)115-118(103,104)114-81-69(85-63(14)90)78(73(94)66(49-88)108-81)111-83-79(76(97)71(92)65(48-87)109-83)112-82-77(98)75(96)72(93)67(110-82)50-106-116(99,100)113-80-68(84-62(13)89)74(95)70(91)64(47-86)107-80/h25,27,29,31,33,35,37,39,41,43,45,64-83,86-88,91-98H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,84,89)(H,85,90)(H,99,100)(H,101,102)(H,103,104)/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-,75+,76+,77-,78-,79-,80-,81-,82-,83+/m1/s1 |
| SMILES | CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OC[C@H]2O[C@H](O[C@H]3[C@H](O[C@H]4[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]4NC(C)=O)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C83H139N2O30P3/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)45-46-105-117(101,102)115-118(103,104)114-81-69(85-63(14)90)78(73(94)66(49-88)108-81)111-83-79(76(97)71(92)65(48-87)109-83)112-82-77(98)75(96)72(93)67(110-82)50-106-116(99,100)113-80-68(84-62(13)89)74(95)70(91)64(47-86)107-80/h25,27,29,31,33,35,37,39,41,43,45,64-83,86-88,91-98H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,84,89)(H,85,90)(H,99,100)(H,101,102)(H,103,104)/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-,75+,76+,77-,78-,79-,80-,81-,82-,83+/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:105][P:117]([OH:101])(=[O:102])[O:115][P:118]([OH:103])(=[O:104])[O:114][C@@H:81]1[C@H:69]([N:85]=[C:63]([CH3:14])[OH:90])[C@@H:78]([O:111][C@H:83]2[C@H:79]([O:112][C@@H:82]3[C@H:77]([OH:98])[C@@H:75]([OH:96])[C@H:72]([OH:93])[C@@H:67]([CH2:50][O:106][P:116]([OH:99])(=[O:100])[O:113][C@@H:80]4[C@H:68]([N:84]=[C:62]([CH3:13])[OH:89])[C@@H:74]([OH:95])[C@H:70]([OH:91])[C@@H:64]([CH2:47][OH:86])[O:107]4)[O:110]3)[C@@H:76]([OH:97])[C@H:71]([OH:92])[C@@H:65]([CH2:48][OH:87])[O:109]2)[C@H:73]([OH:94])[C@@H:66]([CH2:49][OH:88])[O:108]1 |
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