| Properties | Image |
|---|
| MNX_ID | MNXM11175 |
 |
| reference | metacycM:CPD-5162 |
| formula | C114H188N2O32P2 |
| global charge | -2 |
| mol weight | 2160.688 |
| InChIKey | BKUXVZCTYBVOAV-WPBMQZSPSA-L |
| InChI | InChI=1S/C114H190N2O32P2/c1-72(2)35-20-36-73(3)37-21-38-74(4)39-22-40-75(5)41-23-42-76(6)43-24-44-77(7)45-25-46-78(8)47-26-48-79(9)49-27-50-80(10)51-28-52-81(11)53-29-54-82(12)55-30-56-83(13)57-31-58-84(14)59-32-60-85(15)61-33-62-86(16)63-34-64-87(17)65-66-138-149(133,134)148-150(135,136)147-111-96(116-89(19)122)101(127)107(93(70-120)142-111)144-110-95(115-88(18)121)100(126)108(92(69-119)141-110)145-114-106(132)109(146-113-105(131)103(129)98(124)91(68-118)140-113)99(125)94(143-114)71-137-112-104(130)102(128)97(123)90(67-117)139-112/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,87,90-114,117-120,123-132H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-71H2,1-19H3,(H,115,121)(H,116,122)(H,133,134)(H,135,136)/p-2/b73-37+,74-39+,75-41-,76-43-,77-45-,78-47-,79-49-,80-51-,81-53-,82-55-,83-57-,84-59-,85-61-,86-63-/t87?,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102+,103+,104+,105+,106+,107-,108-,109+,110+,111-,112+,113-,114+/m1/s1 |
| SMILES | CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](OP(=O)([O-])OP(=O)([O-])OCCC(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)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]2CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C114H190N2O32P2/c1-72(2)35-20-36-73(3)37-21-38-74(4)39-22-40-75(5)41-23-42-76(6)43-24-44-77(7)45-25-46-78(8)47-26-48-79(9)49-27-50-80(10)51-28-52-81(11)53-29-54-82(12)55-30-56-83(13)57-31-58-84(14)59-32-60-85(15)61-33-62-86(16)63-34-64-87(17)65-66-138-149(133,134)148-150(135,136)147-111-96(116-89(19)122)101(127)107(93(70-120)142-111)144-110-95(115-88(18)121)100(126)108(92(69-119)141-110)145-114-106(132)109(146-113-105(131)103(129)98(124)91(68-118)140-113)99(125)94(143-114)71-137-112-104(130)102(128)97(123)90(67-117)139-112/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,87,90-114,117-120,123-132H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-71H2,1-19H3,(H,115,121)(H,116,122)(H,133,134)(H,135,136)/b73-37+,74-39+,75-41-,76-43-,77-45-,78-47-,79-49-,80-51-,81-53-,82-55-,83-57-,84-59-,85-61-,86-63-/t87?,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102+,103+,104+,105+,106+,107-,108-,109+,110+,111-,112+,113-,114+/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:72]([CH3:2])=[CH:35][CH2:20][CH2:36]/[C:73]([CH3:3])=[CH:37]/[CH2:21][CH2:38]/[C:74]([CH3:4])=[CH:39]/[CH2:22][CH2:40]/[C:75]([CH3:5])=[CH:41]\[CH2:23][CH2:42]/[C:76]([CH3:6])=[CH:43]\[CH2:24][CH2:44]/[C:77]([CH3:7])=[CH:45]\[CH2:25][CH2:46]/[C:78]([CH3:8])=[CH:47]\[CH2:26][CH2:48]/[C:79]([CH3:9])=[CH:49]\[CH2:27][CH2:50]/[C:80]([CH3:10])=[CH:51]\[CH2:28][CH2:52]/[C:81]([CH3:11])=[CH:53]\[CH2:29][CH2:54]/[C:82]([CH3:12])=[CH:55]\[CH2:30][CH2:56]/[C:83]([CH3:13])=[CH:57]\[CH2:31][CH2:58]/[C:84]([CH3:14])=[CH:59]\[CH2:32][CH2:60]/[C:85]([CH3:15])=[CH:61]\[CH2:33][CH2:62]/[C:86]([CH3:16])=[CH:63]\[CH2:34][CH2:64][CH:87]([CH3:17])[CH2:65][CH2:66][O:138][P:149]([OH:133])(=[O:134])[O:148][P:150]([OH:135])(=[O:136])[O:147][C@@H:111]1[C@H:96]([N:116]=[C:89]([CH3:19])[OH:122])[C@@H:101]([OH:127])[C@H:107]([O:144][C@H:110]2[C@H:95]([N:115]=[C:88]([CH3:18])[OH:121])[C@@H:100]([OH:126])[C@H:108]([O:145][C@H:114]3[C@@H:106]([OH:132])[C@@H:109]([O:146][C@@H:113]4[C@@H:105]([OH:131])[C@@H:103]([OH:129])[C@H:98]([OH:124])[C@@H:91]([CH2:68][OH:118])[O:140]4)[C@H:99]([OH:125])[C@@H:94]([CH2:71][O:137][C@@H:112]4[C@@H:104]([OH:130])[C@@H:102]([OH:128])[C@H:97]([OH:123])[C@@H:90]([CH2:67][OH:117])[O:139]4)[O:143]3)[C@@H:92]([CH2:69][OH:119])[O:141]2)[C@@H:93]([CH2:70][OH:120])[O:142]1 |
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