| Properties | Image |
|---|
| MNX_ID | MNXM56168 |
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| reference | metacycM:CPD0-2238 |
| formula | C131H231N2O60P3 |
| global charge | -8 |
| mol weight | 2887.165 |
| InChIKey | OCKKDDJUVZAABC-WTGYBBRTSA-F |
| InChI | InChI=1S/C131H239N2O60P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(149)178-85(66-60-54-48-42-35-29-23-17-11-5)72-100(151)182-120-102(133-96(147)71-84(65-59-53-47-41-34-28-22-16-10-4)177-97(148)67-61-55-49-43-36-30-24-18-12-6)123(175-80-93-104(153)119(181-99(150)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(124(179-93)193-196(171,172)173)132-95(146)69-82(138)63-57-51-45-39-32-26-20-14-8-2)180-94(118(120)191-194(165,166)167)81-176-130(128(161)162)74-92(188-131(129(163)164)73-86(140)103(152)114(189-131)89(143)77-136)117(116(190-130)90(144)78-137)186-127-111(160)121(110(159)113(184-127)88(142)76-135)187-126-109(158)107(156)122(192-195(168,169)170)115(185-126)91(145)79-174-125-108(157)105(154)106(155)112(183-125)87(141)75-134/h82-94,101-127,134-145,152-160H,7-81H2,1-6H3,(H,132,146)(H,133,147)(H,161,162)(H,163,164)(H2,165,166,167)(H2,168,169,170)(H2,171,172,173)/p-8/t82-,83-,84-,85-,86-,87+,88+,89-,90-,91-,92-,93-,94-,101-,102-,103-,104-,105+,106+,107-,108+,109+,110-,111+,112-,113-,114-,115-,116-,117-,118-,119-,120-,121+,122+,123-,124-,125+,126+,127-,130-,131-/m1/s1 |
| SMILES | CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@]2(C(=O)[O-])C[C@@H](O[C@]3(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H]([C@H](O)CO)O2)[C@H]1OP(=O)([O-])[O-] |
MNX internals
| InChI (mnx) | InChI=1/C131H239N2O60P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(149)178-85(66-60-54-48-42-35-29-23-17-11-5)72-100(151)182-120-102(133-96(147)71-84(65-59-53-47-41-34-28-22-16-10-4)177-97(148)67-61-55-49-43-36-30-24-18-12-6)123(175-80-93-104(153)119(181-99(150)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(124(179-93)193-196(171,172)173)132-95(146)69-82(138)63-57-51-45-39-32-26-20-14-8-2)180-94(118(120)191-194(165,166)167)81-176-130(128(161)162)74-92(188-131(129(163)164)73-86(140)103(152)114(189-131)89(143)77-136)117(116(190-130)90(144)78-137)186-127-111(160)121(110(159)113(184-127)88(142)76-135)187-126-109(158)107(156)122(192-195(168,169)170)115(185-126)91(145)79-174-125-108(157)105(154)106(155)112(183-125)87(141)75-134/h82-94,101-127,134-145,152-160H,7-81H2,1-6H3,(H,132,146)(H,133,147)(H,161,162)(H,163,164)(H2,165,166,167)(H2,168,169,170)(H2,171,172,173)/t82-,83-,84-,85-,86-,87+,88+,89-,90-,91-,92-,93-,94-,101-,102-,103-,104-,105+,106+,107-,108+,109+,110-,111+,112-,113-,114-,115-,116-,117-,118-,119-,120-,121+,122+,123-,124-,125+,126+,127-,130-,131-/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH2:7][CH2:13][CH2:19][CH2:25][CH2:31][CH2:37][CH2:38][CH2:44][CH2:50][CH2:56][CH2:62][CH2:68][C:98](=[O:149])[O:178][C@H:85]([CH2:66][CH2:60][CH2:54][CH2:48][CH2:42][CH2:35][CH2:29][CH2:23][CH2:17][CH2:11][CH3:5])[CH2:72][C:100](=[O:151])[O:182][C@@H:120]1[C@@H:102]([N:133]=[C:96]([CH2:71][C@@H:84]([CH2:65][CH2:59][CH2:53][CH2:47][CH2:41][CH2:34][CH2:28][CH2:22][CH2:16][CH2:10][CH3:4])[O:177][C:97]([CH2:67][CH2:61][CH2:55][CH2:49][CH2:43][CH2:36][CH2:30][CH2:24][CH2:18][CH2:12][CH3:6])=[O:148])[OH:147])[C@H:123]([O:175][CH2:80][C@@H:93]2[C@@H:104]([OH:153])[C@H:119]([O:181][C:99]([CH2:70][C@@H:83]([CH2:64][CH2:58][CH2:52][CH2:46][CH2:40][CH2:33][CH2:27][CH2:21][CH2:15][CH2:9][CH3:3])[OH:139])=[O:150])[C@@H:101]([N:132]=[C:95]([CH2:69][C@@H:82]([CH2:63][CH2:57][CH2:51][CH2:45][CH2:39][CH2:32][CH2:26][CH2:20][CH2:14][CH2:8][CH3:2])[OH:138])[OH:146])[C@@H:124]([O:193][P:196]([OH:171])([OH:172])=[O:173])[O:179]2)[O:180][C@H:94]([CH2:81][O:176][C@:130]2([C:128](=[O:161])[OH:162])[CH2:74][C@@H:92]([O:188][C@:131]3([C:129](=[O:163])[OH:164])[CH2:73][C@@H:86]([OH:140])[C@@H:103]([OH:152])[C@@H:114]([C@@H:89]([CH2:77][OH:136])[OH:143])[O:189]3)[C@@H:117]([O:186][C@@H:127]3[C@@H:111]([OH:160])[C@@H:121]([O:187][C@H:126]4[C@@H:109]([OH:158])[C@@H:107]([OH:156])[C@H:122]([O:192][P:195]([OH:168])([OH:169])=[O:170])[C@@H:115]([C@@H:91]([CH2:79][O:174][C@@H:125]5[C@@H:108]([OH:157])[C@@H:105]([OH:154])[C@H:106]([OH:155])[C@@H:112]([C@H:87]([CH2:75][OH:134])[OH:141])[O:183]5)[OH:145])[O:185]4)[C@H:110]([OH:159])[C@@H:113]([C@H:88]([CH2:76][OH:135])[OH:142])[O:184]3)[C@@H:116]([C@@H:90]([CH2:78][OH:137])[OH:144])[O:190]2)[C@H:118]1[O:191][P:194]([OH:165])([OH:166])=[O:167] |
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