| Properties | Image |
|---|
| MNX_ID | MNXM161641 |
 |
| reference | keggD:D02493 |
| formula | C46H83N2O17P |
| global charge | 0 |
| mol weight | 967.141 |
| InChIKey | NESIVXZOSKKUDP-ARVJLQODSA-N |
| InChI | InChI=1S/C46H80N2O13.H3O4P/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45;1-5(2,3)4/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3;(H3,1,2,3,4)/b15-14+,25-19+;/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-;/m1./s1 |
| SMILES | CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC.O=P(O)(O)O |
MNX internals
| InChI (mnx) | InChI=1/C46H80N2O13.H3O4P/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45;1-5(2,3)4/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3;(H3,1,2,3,4)/b15-14+,25-19+;/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-;/m1./s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:13][C@@H:36]1[C@@H:33]([CH2:24][O:57][C@H:46]2[C@H:44]([O:56][CH3:12])[C@H:43]([O:55][CH3:11])[C@H:40]([OH:53])[C@@H:31]([CH3:8])[O:59]2)/[CH:19]=[C:25]([CH3:2])/[CH:14]=[CH:15]/[C:34](=[O:49])[C@H:28]([CH3:5])[CH2:20][C@H:32]([CH2:16][CH2:17][N:48]2[CH2:22][C@H:26]([CH3:3])[CH2:18][C@H:27]([CH3:4])[CH2:23]2)[C@H:42]([O:61][C@H:45]2[C@H:41]([OH:54])[C@@H:38]([N:47]([CH3:9])[CH3:10])[C@H:39]([OH:52])[C@@H:30]([CH3:7])[O:58]2)[C@@H:29]([CH3:6])[C@H:35]([OH:50])[CH2:21][C:37](=[O:51])[O:60]1.[OH:62][P:66]([OH:63])([OH:64])=[O:65] |
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