| Properties | Image |
|---|
| MNX_ID | MNXM88515 |
 |
| reference | sabiorkM:8238 |
| formula | C86H143N7O21P2 |
| global charge | 0 |
| mol weight | 1673.066 |
| InChIKey | HEDORVQRXIQVTD-SZSYZMFDSA-N |
| InChI | InChI=1S/C86H143N7O21P2/c1-57(2)30-20-31-58(3)32-21-33-59(4)34-22-35-60(5)36-23-37-61(6)38-24-39-62(7)40-25-41-63(8)42-26-43-64(9)44-27-45-65(10)46-28-47-66(11)48-29-49-67(12)53-55-110-115(106,107)114-116(108,109)113-86-77(91-72(17)95)79(78(98)75(56-94)112-86)111-71(16)82(101)88-69(14)81(100)92-74(51-52-76(96)97)84(103)93-73(50-18-19-54-87)83(102)89-68(13)80(99)90-70(15)85(104)105/h30,32,34,36,38,40,42,44,46,48,53,68-71,73-75,77-79,86,94,98H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-56,87H2,1-17H3,(H,88,101)(H,89,102)(H,90,99)(H,91,95)(H,92,100)(H,93,103)(H,96,97)(H,104,105)(H,106,107)(H,108,109)/b58-32+,59-34+,60-36+,61-38+,62-40+,63-42+,64-44+,65-46+,66-48+,67-53+/t68-,69+,70-,71?,73+,74-,75-,77-,78-,79-,86-/m1/s1 |
| SMILES | CC(C)=CCC/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/COP(=O)(O)OP(=O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCCN)C(O)=N[C@H](C)C(O)=N[C@H](C)C(=O)O)[C@H]1N=C(C)O |
MNX internals
| InChI (mnx) | InChI=1/C86H143N7O21P2/c1-57(2)30-20-31-58(3)32-21-33-59(4)34-22-35-60(5)36-23-37-61(6)38-24-39-62(7)40-25-41-63(8)42-26-43-64(9)44-27-45-65(10)46-28-47-66(11)48-29-49-67(12)53-55-110-115(106,107)114-116(108,109)113-86-77(91-72(17)95)79(78(98)75(56-94)112-86)111-71(16)82(101)88-69(14)81(100)92-74(51-52-76(96)97)84(103)93-73(50-18-19-54-87)83(102)89-68(13)80(99)90-70(15)85(104)105/h30,32,34,36,38,40,42,44,46,48,53,68-71,73-75,77-79,86,94,98H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-56,87H2,1-17H3,(H,88,101)(H,89,102)(H,90,99)(H,91,95)(H,92,100)(H,93,103)(H,96,97)(H,104,105)(H,106,107)(H,108,109)/b58-32+,59-34+,60-36+,61-38+,62-40+,63-42+,64-44+,65-46+,66-48+,67-53+/t68-,69+,70-,71?,73+,74-,75-,77-,78-,79-,86-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:57]([CH3:2])=[CH:30][CH2:20][CH2:31]/[C:58]([CH3:3])=[CH:32]/[CH2:21][CH2:33]/[C:59]([CH3:4])=[CH:34]/[CH2:22][CH2:35]/[C:60]([CH3:5])=[CH:36]/[CH2:23][CH2:37]/[C:61]([CH3:6])=[CH:38]/[CH2:24][CH2:39]/[C:62]([CH3:7])=[CH:40]/[CH2:25][CH2:41]/[C:63]([CH3:8])=[CH:42]/[CH2:26][CH2:43]/[C:64]([CH3:9])=[CH:44]/[CH2:27][CH2:45]/[C:65]([CH3:10])=[CH:46]/[CH2:28][CH2:47]/[C:66]([CH3:11])=[CH:48]/[CH2:29][CH2:49]/[C:67]([CH3:12])=[CH:53]/[CH2:55][O:110][P:115]([OH:106])(=[O:107])[O:114][P:116]([OH:108])(=[O:109])[O:113][C@@H:86]1[C@H:77]([N:91]=[C:72]([CH3:17])[OH:95])[C@@H:79]([O:111][CH:71]([CH3:16])[C:82](=[N:88][C@@H:69]([CH3:14])[C:81](=[N:92][C@H:74]([CH2:51][CH2:52][C:76](=[O:96])[OH:97])[C:84](=[N:93][C@@H:73]([CH2:50][CH2:18][CH2:19][CH2:54][NH2:87])[C:83](=[N:89][C@H:68]([CH3:13])[C:80](=[N:90][C@H:70]([CH3:15])[C:85](=[O:104])[OH:105])[OH:99])[OH:102])[OH:103])[OH:100])[OH:101])[C@H:78]([OH:98])[C@@H:75]([CH2:56][OH:94])[O:112]1 |
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