| Properties | Image |
|---|
| MNX_ID | MNXM163975 |
 |
| reference | metacycM:CPD-19328 |
| formula | C100H175N6O38P5 |
| global charge | -2 |
| mol weight | 2224.374 |
| InChIKey | QZQSZMDNWIMIJL-PSMXOYOXSA-L |
| InChI | InChI=1S/C100H177N6O38P5/c1-64(2)33-23-34-65(3)35-24-36-66(4)37-25-38-67(5)39-26-40-68(6)41-27-42-69(7)43-28-44-70(8)45-29-46-71(9)47-30-48-72(10)49-31-50-73(11)51-32-52-74(12)53-56-130-148(125,126)144-149(127,128)143-99-86(103-77(15)108)95(84(101)75(13)137-99)141-100-94(118)93(117)90(114)82(140-100)62-136-147(123,124)133-60-80(111)88(112)79(110)59-129-97-87(104-78(16)109)96(91(115)83(138-97)63-135-146(121,122)132-58-55-106(20,21)22)142-98-85(102-76(14)107)92(116)89(113)81(139-98)61-134-145(119,120)131-57-54-105(17,18)19/h33,35,37,39,41,43,45,47,49,51,53,75,79-100,110-118H,23-32,34,36,38,40,42,44,46,48,50,52,54-63,101H2,1-22H3,(H6-2,102,103,104,107,108,109,119,120,121,122,123,124,125,126,127,128)/p-2/b65-35+,66-37+,67-39-,68-41-,69-43-,70-45-,71-47-,72-49-,73-51-,74-53-/t75-,79+,80-,81-,82-,83-,84+,85-,86-,87-,88+,89+,90-,91+,92-,93+,94-,95+,96-,97-,98-,99+,100+/m1/s1 |
| SMILES | CC(=O)N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)O[C@@H](OC[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])OC[C@H]3O[C@@H](O[C@H]4[C@@H]([NH3+])[C@@H](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)[C@@H]4NC(C)=O)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2NC(C)=O)O[C@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C100H177N6O38P5/c1-64(2)33-23-34-65(3)35-24-36-66(4)37-25-38-67(5)39-26-40-68(6)41-27-42-69(7)43-28-44-70(8)45-29-46-71(9)47-30-48-72(10)49-31-50-73(11)51-32-52-74(12)53-56-130-148(125,126)144-149(127,128)143-99-86(103-77(15)108)95(84(101)75(13)137-99)141-100-94(118)93(117)90(114)82(140-100)62-136-147(123,124)133-60-80(111)88(112)79(110)59-129-97-87(104-78(16)109)96(91(115)83(138-97)63-135-146(121,122)132-58-55-106(20,21)22)142-98-85(102-76(14)107)92(116)89(113)81(139-98)61-134-145(119,120)131-57-54-105(17,18)19/h33,35,37,39,41,43,45,47,49,51,53,75,79-100,110-118H,23-32,34,36,38,40,42,44,46,48,50,52,54-63,101H2,1-22H3,(H6-2,102,103,104,107,108,109,119,120,121,122,123,124,125,126,127,128)/b65-35+,66-37+,67-39-,68-41-,69-43-,70-45-,71-47-,72-49-,73-51-,74-53-/t75-,79+,80-,81-,82-,83-,84+,85-,86-,87-,88+,89+,90-,91+,92-,93+,94-,95+,96-,97-,98-,99+,100+/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:64]([CH3:2])=[CH:33][CH2:23][CH2:34]/[C:65]([CH3:3])=[CH:35]/[CH2:24][CH2:36]/[C:66]([CH3:4])=[CH:37]/[CH2:25][CH2:38]/[C:67]([CH3:5])=[CH:39]\[CH2:26][CH2:40]/[C:68]([CH3:6])=[CH:41]\[CH2:27][CH2:42]/[C:69]([CH3:7])=[CH:43]\[CH2:28][CH2:44]/[C:70]([CH3:8])=[CH:45]\[CH2:29][CH2:46]/[C:71]([CH3:9])=[CH:47]\[CH2:30][CH2:48]/[C:72]([CH3:10])=[CH:49]\[CH2:31][CH2:50]/[C:73]([CH3:11])=[CH:51]\[CH2:32][CH2:52]/[C:74]([CH3:12])=[CH:53]\[CH2:56][O:130][P:148](=[O:125])([O-:126])[O:144][P:149](=[O:127])([O-:128])[O:143][C@H:99]1[C@H:86]([N:103]=[C:77]([CH3:15])[OH:108])[C@@H:95]([O:141][C@H:100]2[C@H:94]([OH:118])[C@@H:93]([OH:117])[C@H:90]([OH:114])[C@@H:82]([CH2:62][O:136][P:147]([OH:123])(=[O:124])[O:133][CH2:60][C@H:80]([C@H:88]([C@H:79]([CH2:59][O:129][C@H:97]3[C@H:87]([N:104]=[C:78]([CH3:16])[OH:109])[C@@H:96]([O:142][C@@H:98]4[C@H:85]([N:102]=[C:76]([CH3:14])[OH:107])[C@@H:92]([OH:116])[C@@H:89]([OH:113])[C@@H:81]([CH2:61][O:134][P:145](=[O:119])([OH:120])[O:131][CH2:57][CH2:54][N+:105]([CH3:17])([CH3:18])[CH3:19])[O:139]4)[C@@H:91]([OH:115])[C@@H:83]([CH2:63][O:135][P:146](=[O:121])([OH:122])[O:132][CH2:58][CH2:55][N+:106]([CH3:20])([CH3:21])[CH3:22])[O:138]3)[OH:110])[OH:112])[OH:111])[O:140]2)[C@@H:84]([NH2:101])[C@@H:75]([CH3:13])[O:137]1 |
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