| Properties | Image |
|---|
| MNX_ID | MNXM156154 |
 |
| reference | keggD:D05277 |
| formula | C42H56N4O14 |
| global charge | 0 |
| mol weight | 840.924 |
| InChIKey | RATSWNOMCHFQGJ-XODSYJLDSA-N |
| InChI | InChI=1S/2C19H24N2O4.C4H4O4.2H2O/c2*1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22;5-3(6)1-2-4(7)8;;/h2*3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22);1-2H,(H,5,6)(H,7,8);2*1H2/b;;2-1+;; |
| SMILES | COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1.COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1.O.O.O=C(O)/C=C/C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/2C19H24N2O4.C4H4O4.2H2O/c2*1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22;5-3(6)1-2-4(7)8;;/h2*3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22);1-2H,(H,5,6)(H,7,8);2*1H2/b;;2-1+;;/t2*13?,19?;;; |
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| SMILES (mnx) | [CH3:1][CH:13]([CH2:9][C:14]1=[CH:4][CH:7]=[C:16]([O:25][CH3:2])[CH:6]=[CH:3]1)[NH:20][CH2:11][CH:19]([C:15]1=[CH:10][C:17]([N:21]=[CH:12][OH:22])=[C:18]([OH:23])[CH:8]=[CH:5]1)[OH:24].[CH3:26][CH:38]([CH2:34][C:39]1=[CH:29][CH:32]=[C:41]([O:50][CH3:27])[CH:31]=[CH:28]1)[NH:45][CH2:36][CH:44]([C:40]1=[CH:35][C:42]([N:46]=[CH:37][OH:47])=[C:43]([OH:48])[CH:33]=[CH:30]1)[OH:49].[CH:51](=[CH:52]/[C:54](=[O:57])[OH:58])\[C:53](=[O:55])[OH:56].[OH2:59].[OH2:60] |
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