| Properties | Image |
|---|
| MNX_ID | MNXM167803 |
 |
| reference | metacycM:CPD-19343 |
| formula | C102H168N4O48P5 |
| global charge | -5 |
| mol weight | 2373.316 |
| InChIKey | ALVUBZUFDVALLP-ROIUSTHESA-I |
| InChI | InChI=1S/C102H173N4O48P5/c1-57(2)27-17-28-58(3)29-18-30-59(4)31-19-32-60(5)33-20-34-61(6)35-21-36-62(7)37-22-38-63(8)39-23-40-64(9)41-24-42-65(10)43-25-44-66(11)45-26-46-67(12)47-48-137-158(133,134)154-159(135,136)153-98-80(104-69(14)113)87(121)93(76(52-110)145-98)147-97-79(103-68(13)112)88(122)94(77(53-111)144-97)150-155(127,128)138-54-72(116)55-139-156(129,130)151-99-82(106-71(16)115)96(86(120)75(51-109)141-99)149-102-92(126)90(124)84(118)78(146-102)56-140-157(131,132)152-100-81(105-70(15)114)95(85(119)74(50-108)142-100)148-101-91(125)89(123)83(117)73(49-107)143-101/h27,29,31,33,35,37,39,41,43,45,47,72-102,107-111,116-126H,17-26,28,30,32,34,36,38,40,42,44,46,48-56H2,1-16H3,(H,103,112)(H,104,113)(H,105,114)(H,106,115)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)/p-5/b58-29+,59-31+,60-33-,61-35-,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-/t72-,73+,74+,75+,76+,77+,78+,79-,80+,81+,82+,83+,84+,85-,86-,87+,88+,89-,90-,91+,92+,93?,94+,95+,96+,97-,98+,99-,100-,101-,102-/m0/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)COP(=O)([O-])O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COP(=O)([O-])O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C102H173N4O48P5/c1-57(2)27-17-28-58(3)29-18-30-59(4)31-19-32-60(5)33-20-34-61(6)35-21-36-62(7)37-22-38-63(8)39-23-40-64(9)41-24-42-65(10)43-25-44-66(11)45-26-46-67(12)47-48-137-158(133,134)154-159(135,136)153-98-80(104-69(14)113)87(121)93(76(52-110)145-98)147-97-79(103-68(13)112)88(122)94(77(53-111)144-97)150-155(127,128)138-54-72(116)55-139-156(129,130)151-99-82(106-71(16)115)96(86(120)75(51-109)141-99)149-102-92(126)90(124)84(118)78(146-102)56-140-157(131,132)152-100-81(105-70(15)114)95(85(119)74(50-108)142-100)148-101-91(125)89(123)83(117)73(49-107)143-101/h27,29,31,33,35,37,39,41,43,45,47,72-102,107-111,116-126H,17-26,28,30,32,34,36,38,40,42,44,46,48-56H2,1-16H3,(H,103,112)(H,104,113)(H,105,114)(H,106,115)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)/b58-29+,59-31+,60-33-,61-35-,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-/t72-,73+,74+,75+,76+,77+,78+,79-,80+,81+,82+,83+,84+,85-,86-,87+,88+,89-,90-,91+,92+,93?,94+,95+,96+,97-,98+,99-,100-,101-,102-/m0/s1 |
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| SMILES (mnx) | [CH3:1][C:57]([CH3:2])=[CH:27][CH2:17][CH2:28]/[C:58]([CH3:3])=[CH:29]/[CH2:18][CH2:30]/[C:59]([CH3:4])=[CH:31]/[CH2:19][CH2:32]/[C:60]([CH3:5])=[CH:33]\[CH2:20][CH2:34]/[C:61]([CH3:6])=[CH:35]\[CH2:21][CH2:36]/[C:62]([CH3:7])=[CH:37]\[CH2:22][CH2:38]/[C:63]([CH3:8])=[CH:39]\[CH2:23][CH2:40]/[C:64]([CH3:9])=[CH:41]\[CH2:24][CH2:42]/[C:65]([CH3:10])=[CH:43]\[CH2:25][CH2:44]/[C:66]([CH3:11])=[CH:45]\[CH2:26][CH2:46]/[C:67]([CH3:12])=[CH:47]\[CH2:48][O:137][P:158]([OH:133])(=[O:134])[O:154][P:159]([OH:135])(=[O:136])[O:153][C@@H:98]1[C@H:80]([N:104]=[C:69]([CH3:14])[OH:113])[C@@H:87]([OH:121])[CH:93]([O:147][C@H:97]2[C@@H:79]([N:103]=[C:68]([CH3:13])[OH:112])[C@@H:88]([OH:122])[C@H:94]([O:150][P:155]([OH:127])(=[O:128])[O:138][CH2:54][C@@H:72]([CH2:55][O:139][P:156]([OH:129])(=[O:130])[O:151][C@H:99]3[C@H:82]([N:106]=[C:71]([CH3:16])[OH:115])[C@@H:96]([O:149][C@H:102]4[C@H:92]([OH:126])[C@@H:90]([OH:124])[C@H:84]([OH:118])[C@@H:78]([CH2:56][O:140][P:157]([OH:131])(=[O:132])[O:152][C@H:100]5[C@H:81]([N:105]=[C:70]([CH3:15])[OH:114])[C@@H:95]([O:148][C@H:101]6[C@H:91]([OH:125])[C@@H:89]([OH:123])[C@H:83]([OH:117])[C@@H:73]([CH2:49][OH:107])[O:143]6)[C@@H:85]([OH:119])[C@@H:74]([CH2:50][OH:108])[O:142]5)[O:146]4)[C@@H:86]([OH:120])[C@@H:75]([CH2:51][OH:109])[O:141]3)[OH:116])[C@@H:77]([CH2:53][OH:111])[O:144]2)[C@@H:76]([CH2:52][OH:110])[O:145]1 |
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