| Properties | Image |
MNX_ID | MNXM1100582 |
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reference | keggC:C22261 |
formula | C17H27N3O16P2 |
global charge | 0 |
mol weight | 591.356 |
InChIKey | INJACODUUNZJCO-QLGOPVMHSA-N |
InChI | InChI=1S/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/t6-,8-,10-,11+,12-,13-,14-,15-,16-/m1/s1 |
SMILES | CC(=O)N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(=O)NC3=O)[C@H](O)[C@@H]2O)O[C@H](C)[C@H](O)[C@@H]1O |
MNX internals
InChI (mnx) | InChI=1/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/t6-,8-,10-,11+,12-,13-,14-,15-,16-/m1/s1 |
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SMILES (mnx) | [CH3:1][C@@H:6]1[C@H:11]([OH:23])[C@H:13]([OH:25])[C@@H:10]([N:18]=[C:7]([CH3:2])[OH:21])[C@@H:16]([O:35][P:38]([OH:30])(=[O:31])[O:36][P:37]([OH:28])(=[O:29])[O:32][CH2:5][C@@H:8]2[C@@H:12]([OH:24])[C@@H:14]([OH:26])[C@H:15]([N:20]3[CH:4]=[CH:3][C:9]([OH:22])=[N:19][C:17]3=[O:27])[O:34]2)[O:33]1 |
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