| Properties | Image |
|---|
| MNX_ID | MNXM22357 |
 |
| reference | metacycM:CPD-12269 |
| formula | C100H165N11O27P2 |
| global charge | -2 |
| mol weight | 2015.418 |
| InChIKey | SPNUHDHMVZBORE-WMXZGDGASA-L |
| InChI | InChI=1S/C100H167N11O27P2/c1-61(2)33-23-34-62(3)35-24-36-63(4)37-25-38-64(5)39-26-40-65(6)41-27-42-66(7)43-28-44-67(8)45-29-46-68(9)47-30-48-69(10)49-31-50-70(11)51-32-52-71(12)56-58-132-139(128,129)138-140(130,131)137-100-86(109-79(20)115)90(89(83(60-113)135-100)136-99-85(108-78(19)114)88(118)87(117)82(59-112)134-99)133-77(18)96(124)105-75(16)95(123)111-80(91(102)119)54-55-84(116)110-81(97(125)106-74(15)94(122)107-76(17)98(126)127)53-21-22-57-103-93(121)73(14)104-92(120)72(13)101/h33,35,37,39,41,43,45,47,49,51,56,72-77,80-83,85-90,99-100,112-113,117-118H,21-32,34,36,38,40,42,44,46,48,50,52-55,57-60,101H2,1-20H3,(H2,102,119)(H,103,121)(H,104,120)(H,105,124)(H,106,125)(H,107,122)(H,108,114)(H,109,115)(H,110,116)(H,111,123)(H,126,127)(H,128,129)(H,130,131)/p-2/b62-35+,63-37+,64-39-,65-41-,66-43-,67-45-,68-47-,69-49-,70-51-,71-56-/t72-,73-,74+,75-,76+,77+,80+,81-,82+,83+,85+,86+,87+,88+,89+,90+,99-,100+/m0/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](CCCCNC(=O)[C@H](C)NC(=O)[C@H](C)[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(N)=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]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C100H167N11O27P2/c1-61(2)33-23-34-62(3)35-24-36-63(4)37-25-38-64(5)39-26-40-65(6)41-27-42-66(7)43-28-44-67(8)45-29-46-68(9)47-30-48-69(10)49-31-50-70(11)51-32-52-71(12)56-58-132-139(128,129)138-140(130,131)137-100-86(109-79(20)115)90(89(83(60-113)135-100)136-99-85(108-78(19)114)88(118)87(117)82(59-112)134-99)133-77(18)96(124)105-75(16)95(123)111-80(91(102)119)54-55-84(116)110-81(97(125)106-74(15)94(122)107-76(17)98(126)127)53-21-22-57-103-93(121)73(14)104-92(120)72(13)101/h33,35,37,39,41,43,45,47,49,51,56,72-77,80-83,85-90,99-100,112-113,117-118H,21-32,34,36,38,40,42,44,46,48,50,52-55,57-60,101H2,1-20H3,(H2,102,119)(H,103,121)(H,104,120)(H,105,124)(H,106,125)(H,107,122)(H,108,114)(H,109,115)(H,110,116)(H,111,123)(H,126,127)(H,128,129)(H,130,131)/b62-35+,63-37+,64-39-,65-41-,66-43-,67-45-,68-47-,69-49-,70-51-,71-56-/t72-,73-,74+,75-,76+,77+,80+,81-,82+,83+,85+,86+,87+,88+,89+,90+,99-,100+/m0/s1 |
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| SMILES (mnx) | [CH3:1][C:61]([CH3:2])=[CH:33][CH2:23][CH2:34]/[C:62]([CH3:3])=[CH:35]/[CH2:24][CH2:36]/[C:63]([CH3:4])=[CH:37]/[CH2:25][CH2:38]/[C:64]([CH3:5])=[CH:39]\[CH2:26][CH2:40]/[C:65]([CH3:6])=[CH:41]\[CH2:27][CH2:42]/[C:66]([CH3:7])=[CH:43]\[CH2:28][CH2:44]/[C:67]([CH3:8])=[CH:45]\[CH2:29][CH2:46]/[C:68]([CH3:9])=[CH:47]\[CH2:30][CH2:48]/[C:69]([CH3:10])=[CH:49]\[CH2:31][CH2:50]/[C:70]([CH3:11])=[CH:51]\[CH2:32][CH2:52]/[C:71]([CH3:12])=[CH:56]\[CH2:58][O:132][P:139]([OH:128])(=[O:129])[O:138][P:140]([OH:130])(=[O:131])[O:137][C@@H:100]1[C@H:86]([N:109]=[C:79]([CH3:20])[OH:115])[C@@H:90]([O:133][C@H:77]([CH3:18])[C:96](=[N:105][C@@H:75]([CH3:16])[C:95](=[N:111][C@H:80]([CH2:54][CH2:55][C:84](=[N:110][C@@H:81]([CH2:53][CH2:21][CH2:22][CH2:57][N:103]=[C:93]([C@H:73]([CH3:14])[N:104]=[C:92]([C@H:72]([CH3:13])[NH2:101])[OH:120])[OH:121])[C:97](=[N:106][C@H:74]([CH3:15])[C:94](=[N:107][C@H:76]([CH3:17])[C:98](=[O:126])[OH:127])[OH:122])[OH:125])[OH:116])[C:91](=[NH:102])[OH:119])[OH:123])[OH:124])[C@H:89]([O:136][C@H:99]2[C@H:85]([N:108]=[C:78]([CH3:19])[OH:114])[C@@H:88]([OH:118])[C@H:87]([OH:117])[C@@H:82]([CH2:59][OH:112])[O:134]2)[C@@H:83]([CH2:60][OH:113])[O:135]1 |
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