| Properties | Image |
|---|
| MNX_ID | MNXM1137719 |
 |
| reference | metacycM:CPD0-2139 |
| formula | C127H198N9O52P2 |
| global charge | -5 |
| mol weight | 2744.94 |
| InChIKey | GPIOMJJQJHAZOP-SDWVYRDESA-I |
| InChI | InChI=1S/C127H203N9O52P2/c1-60(2)35-25-36-61(3)37-26-38-62(4)39-27-40-63(5)41-28-42-64(6)43-29-44-65(7)45-30-46-66(8)47-31-48-67(9)49-32-50-68(10)51-33-52-69(11)53-34-54-70(12)55-56-169-189(165,166)188-190(167,168)187-124-94(136-82(24)148)98(152)107(85(59-139)175-124)178-123-93(135-81(23)147)101(155)112(115(186-123)118(163)164)183-127-104(158)109(88(73(15)172-127)130-76(18)142)180-120-90(132-78(20)144)97(151)106(84(58-138)174-120)177-122-92(134-80(22)146)100(154)111(114(185-122)117(161)162)182-126-103(157)108(87(72(14)171-126)129-75(17)141)179-119-89(131-77(19)143)96(150)105(83(57-137)173-119)176-121-91(133-79(21)145)99(153)110(113(184-121)116(159)160)181-125-102(156)95(149)86(71(13)170-125)128-74(16)140/h35,37,39,41,43,45,47,49,51,53,55,71-73,83-115,119-127,137-139,149-158H,25-34,36,38,40,42,44,46,48,50,52,54,56-59H2,1-24H3,(H,128,140)(H,129,141)(H,130,142)(H,131,143)(H,132,144)(H,133,145)(H,134,146)(H,135,147)(H,136,148)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168)/p-5/b61-37+,62-39+,63-41-,64-43-,65-45-,66-47-,67-49-,68-51-,69-53-,70-55-/t71-,72-,73-,83-,84-,85-,86+,87+,88+,89-,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+,115+,119-,120-,121-,122-,123-,124-,125-,126-,127-/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](O[C@@H]3[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]6[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@H](NC(C)=O)[C@H](O[C@H]8[C@H](O)[C@@H](NC(C)=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)O[C@@H]8CO)O[C@@H]7C(=O)[O-])O[C@H](C)[C@@H]6NC(C)=O)O[C@@H]5CO)O[C@@H]4C(=O)[O-])O[C@H](C)[C@@H]3NC(C)=O)O[C@@H]2CO)O[C@H](C(=O)[O-])[C@@H](O[C@H]2O[C@H](C)[C@H](NC(C)=O)[C@H](O)[C@H]2O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C127H203N9O52P2/c1-60(2)35-25-36-61(3)37-26-38-62(4)39-27-40-63(5)41-28-42-64(6)43-29-44-65(7)45-30-46-66(8)47-31-48-67(9)49-32-50-68(10)51-33-52-69(11)53-34-54-70(12)55-56-169-189(165,166)188-190(167,168)187-124-94(136-82(24)148)98(152)107(85(59-139)175-124)178-123-93(135-81(23)147)101(155)112(115(186-123)118(163)164)183-127-104(158)109(88(73(15)172-127)130-76(18)142)180-120-90(132-78(20)144)97(151)106(84(58-138)174-120)177-122-92(134-80(22)146)100(154)111(114(185-122)117(161)162)182-126-103(157)108(87(72(14)171-126)129-75(17)141)179-119-89(131-77(19)143)96(150)105(83(57-137)173-119)176-121-91(133-79(21)145)99(153)110(113(184-121)116(159)160)181-125-102(156)95(149)86(71(13)170-125)128-74(16)140/h35,37,39,41,43,45,47,49,51,53,55,71-73,83-115,119-127,137-139,149-158H,25-34,36,38,40,42,44,46,48,50,52,54,56-59H2,1-24H3,(H,128,140)(H,129,141)(H,130,142)(H,131,143)(H,132,144)(H,133,145)(H,134,146)(H,135,147)(H,136,148)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168)/b61-37+,62-39+,63-41-,64-43-,65-45-,66-47-,67-49-,68-51-,69-53-,70-55-/t71-,72-,73-,83-,84-,85-,86+,87+,88+,89-,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+,115+,119-,120-,121-,122-,123-,124-,125-,126-,127-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:60]([CH3:2])=[CH:35][CH2:25][CH2:36]/[C:61]([CH3:3])=[CH:37]/[CH2:26][CH2:38]/[C:62]([CH3:4])=[CH:39]/[CH2:27][CH2:40]/[C:63]([CH3:5])=[CH:41]\[CH2:28][CH2:42]/[C:64]([CH3:6])=[CH:43]\[CH2:29][CH2:44]/[C:65]([CH3:7])=[CH:45]\[CH2:30][CH2:46]/[C:66]([CH3:8])=[CH:47]\[CH2:31][CH2:48]/[C:67]([CH3:9])=[CH:49]\[CH2:32][CH2:50]/[C:68]([CH3:10])=[CH:51]\[CH2:33][CH2:52]/[C:69]([CH3:11])=[CH:53]\[CH2:34][CH2:54]/[C:70]([CH3:12])=[CH:55]\[CH2:56][O:169][P:189]([OH:165])(=[O:166])[O:188][P:190]([OH:167])(=[O:168])[O:187][C@@H:124]1[C@H:94]([N:136]=[C:82]([CH3:24])[OH:148])[C@@H:98]([OH:152])[C@H:107]([O:178][C@H:123]2[C@@H:93]([N:135]=[C:81]([CH3:23])[OH:147])[C@@H:101]([OH:155])[C@H:112]([O:183][C@@H:127]3[C@H:104]([OH:158])[C@@H:109]([O:180][C@@H:120]4[C@H:90]([N:132]=[C:78]([CH3:20])[OH:144])[C@@H:97]([OH:151])[C@H:106]([O:177][C@H:122]5[C@@H:92]([N:134]=[C:80]([CH3:22])[OH:146])[C@@H:100]([OH:154])[C@H:111]([O:182][C@@H:126]6[C@H:103]([OH:157])[C@@H:108]([O:179][C@@H:119]7[C@H:89]([N:131]=[C:77]([CH3:19])[OH:143])[C@@H:96]([OH:150])[C@H:105]([O:176][C@H:121]8[C@@H:91]([N:133]=[C:79]([CH3:21])[OH:145])[C@@H:99]([OH:153])[C@H:110]([O:181][C@@H:125]9[C@H:102]([OH:156])[C@@H:95]([OH:149])[C@@H:86]([N:128]=[C:74]([CH3:16])[OH:140])[C@@H:71]([CH3:13])[O:170]9)[C@@H:113]([C:116](=[O:159])[OH:160])[O:184]8)[C@@H:83]([CH2:57][OH:137])[O:173]7)[C@@H:87]([N:129]=[C:75]([CH3:17])[OH:141])[C@@H:72]([CH3:14])[O:171]6)[C@@H:114]([C:117](=[O:161])[OH:162])[O:185]5)[C@@H:84]([CH2:58][OH:138])[O:174]4)[C@@H:88]([N:130]=[C:76]([CH3:18])[OH:142])[C@@H:73]([CH3:15])[O:172]3)[C@@H:115]([C:118](=[O:163])[OH:164])[O:186]2)[C@@H:85]([CH2:59][OH:139])[O:175]1 |
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