| Properties | Image |
|---|
| MNX_ID | MNXM8241 |
 |
| reference | metacycM:CPD-12260 |
| formula | C130H206N16O49P2 |
| global charge | -6 |
| mol weight | 2839.089 |
| InChIKey | XZWVBMCLWBSYKN-HHBFEEODSA-H |
| InChI | InChI=1S/C130H212N16O49P2/c1-67(2)35-24-36-68(3)37-25-38-69(4)39-26-40-70(5)41-27-42-71(6)43-28-44-72(7)45-29-46-73(8)47-30-48-74(9)49-31-50-75(10)51-32-52-76(11)61-62-184-196(180,181)195-197(182,183)194-130-104(142-88(23)154)112(186-84(19)118(165)134-80(15)116(163)146-94(126(178)179)58-60-100(156)144-92(56-34-54-90(132)124(174)175)120(167)136-78(13)114(161)138-82(17)122(170)171)110(98(66-150)190-130)193-128-102(140-86(21)152)107(159)108(96(64-148)188-128)191-129-103(141-87(22)153)111(109(97(65-149)189-129)192-127-101(139-85(20)151)106(158)105(157)95(63-147)187-127)185-83(18)117(164)133-79(14)115(162)145-93(125(176)177)57-59-99(155)143-91(55-33-53-89(131)123(172)173)119(166)135-77(12)113(160)137-81(16)121(168)169/h35,37,39,41,43,45,47,49,51,61,77-84,89-98,101-112,127-130,147-150,157-159H,24-34,36,38,40,42,44,46,48,50,52-60,62-66,131-132H2,1-23H3,(H,133,164)(H,134,165)(H,135,166)(H,136,167)(H,137,160)(H,138,161)(H,139,151)(H,140,152)(H,141,153)(H,142,154)(H,143,155)(H,144,156)(H,145,162)(H,146,163)(H,168,169)(H,170,171)(H,172,173)(H,174,175)(H,176,177)(H,178,179)(H,180,181)(H,182,183)/p-6/b68-37+,69-39+,70-41-,71-43-,72-45-,73-47-,74-49-,75-51-,76-61-/t77-,78-,79+,80+,81-,82-,83-,84-,89-,90-,91+,92+,93-,94-,95-,96-,97-,98-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,127+,128+,129+,130-/m1/s1 |
| SMILES | CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[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)CCC=C(C)C)O[C@@H]2CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])[C@H]2NC(C)=O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C130H212N16O49P2/c1-67(2)35-24-36-68(3)37-25-38-69(4)39-26-40-70(5)41-27-42-71(6)43-28-44-72(7)45-29-46-73(8)47-30-48-74(9)49-31-50-75(10)51-32-52-76(11)61-62-184-196(180,181)195-197(182,183)194-130-104(142-88(23)154)112(186-84(19)118(165)134-80(15)116(163)146-94(126(178)179)58-60-100(156)144-92(56-34-54-90(132)124(174)175)120(167)136-78(13)114(161)138-82(17)122(170)171)110(98(66-150)190-130)193-128-102(140-86(21)152)107(159)108(96(64-148)188-128)191-129-103(141-87(22)153)111(109(97(65-149)189-129)192-127-101(139-85(20)151)106(158)105(157)95(63-147)187-127)185-83(18)117(164)133-79(14)115(162)145-93(125(176)177)57-59-99(155)143-91(55-33-53-89(131)123(172)173)119(166)135-77(12)113(160)137-81(16)121(168)169/h35,37,39,41,43,45,47,49,51,61,77-84,89-98,101-112,127-130,147-150,157-159H,24-34,36,38,40,42,44,46,48,50,52-60,62-66,131-132H2,1-23H3,(H,133,164)(H,134,165)(H,135,166)(H,136,167)(H,137,160)(H,138,161)(H,139,151)(H,140,152)(H,141,153)(H,142,154)(H,143,155)(H,144,156)(H,145,162)(H,146,163)(H,168,169)(H,170,171)(H,172,173)(H,174,175)(H,176,177)(H,178,179)(H,180,181)(H,182,183)/b68-37+,69-39+,70-41-,71-43-,72-45-,73-47-,74-49-,75-51-,76-61-/t77-,78-,79+,80+,81-,82-,83-,84-,89-,90-,91+,92+,93-,94-,95-,96-,97-,98-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,127+,128+,129+,130-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:67]([CH3:2])=[CH:35][CH2:24][CH2:36]/[C:68]([CH3:3])=[CH:37]/[CH2:25][CH2:38]/[C:69]([CH3:4])=[CH:39]/[CH2:26][CH2:40]/[C:70]([CH3:5])=[CH:41]\[CH2:27][CH2:42]/[C:71]([CH3:6])=[CH:43]\[CH2:28][CH2:44]/[C:72]([CH3:7])=[CH:45]\[CH2:29][CH2:46]/[C:73]([CH3:8])=[CH:47]\[CH2:30][CH2:48]/[C:74]([CH3:9])=[CH:49]\[CH2:31][CH2:50]/[C:75]([CH3:10])=[CH:51]\[CH2:32][CH2:52]/[C:76]([CH3:11])=[CH:61]\[CH2:62][O:184][P:196]([OH:180])(=[O:181])[O:195][P:197]([OH:182])(=[O:183])[O:194][C@@H:130]1[C@H:104]([N:142]=[C:88]([CH3:23])[OH:154])[C@@H:112]([O:186][C@H:84]([CH3:19])[C:118](=[N:134][C@@H:80]([CH3:15])[C:116](=[N:146][C@H:94]([CH2:58][CH2:60][C:100](=[N:144][C@@H:92]([CH2:56][CH2:34][CH2:54][C@H:90]([C:124](=[O:174])[OH:175])[NH2:132])[C:120](=[N:136][C@H:78]([CH3:13])[C:114](=[N:138][C@H:82]([CH3:17])[C:122](=[O:170])[OH:171])[OH:161])[OH:167])[OH:156])[C:126](=[O:178])[OH:179])[OH:163])[OH:165])[C@H:110]([O:193][C@H:128]2[C@H:102]([N:140]=[C:86]([CH3:21])[OH:152])[C@@H:107]([OH:159])[C@H:108]([O:191][C@H:129]3[C@H:103]([N:141]=[C:87]([CH3:22])[OH:153])[C@@H:111]([O:185][C@H:83]([CH3:18])[C:117](=[N:133][C@@H:79]([CH3:14])[C:115](=[N:145][C@H:93]([CH2:57][CH2:59][C:99](=[N:143][C@@H:91]([CH2:55][CH2:33][CH2:53][C@H:89]([C:123](=[O:172])[OH:173])[NH2:131])[C:119](=[N:135][C@H:77]([CH3:12])[C:113](=[N:137][C@H:81]([CH3:16])[C:121](=[O:168])[OH:169])[OH:160])[OH:166])[OH:155])[C:125](=[O:176])[OH:177])[OH:162])[OH:164])[C@H:109]([O:192][C@H:127]4[C@H:101]([N:139]=[C:85]([CH3:20])[OH:151])[C@@H:106]([OH:158])[C@H:105]([OH:157])[C@@H:95]([CH2:63][OH:147])[O:187]4)[C@@H:97]([CH2:65][OH:149])[O:189]3)[C@@H:96]([CH2:64][OH:148])[O:188]2)[C@@H:98]([CH2:66][OH:150])[O:190]1 |
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