| Properties | Image |
|---|
| MNX_ID | MNXM152192 |
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| reference | chebi:2645 |
| formula | C35H47N5O9 |
| global charge | 0 |
| mol weight | 681.787 |
| InChIKey | OCPCGTMWPUCGIE-UHFFFAOYSA-N |
| InChI | InChI=1S/C11H12N2O2.C9H11NO3.C9H11NO2.C6H13NO2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;10-8(9(12)13)5-6-1-3-7(11)4-2-6;10-8(9(11)12)6-7-4-2-1-3-5-7;1-4(2)3-5(7)6(8)9/h1-4,6,9,13H,5,12H2,(H,14,15);1-4,8,11H,5,10H2,(H,12,13);1-5,8H,6,10H2,(H,11,12);4-5H,3,7H2,1-2H3,(H,8,9) |
| SMILES | CC(C)CC(N)C(=O)O.NC(CC1=CC=C(O)C=C1)C(=O)O.NC(CC1=CC=CC=C1)C(=O)O.NC(CC1=CNC2=C1C=CC=C2)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C11H12N2O2.C9H11NO3.C9H11NO2.C6H13NO2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;10-8(9(12)13)5-6-1-3-7(11)4-2-6;10-8(9(11)12)6-7-4-2-1-3-5-7;1-4(2)3-5(7)6(8)9/h1-4,6,9,13H,5,12H2,(H,14,15);1-4,8,11H,5,10H2,(H,12,13);1-5,8H,6,10H2,(H,11,12);4-5H,3,7H2,1-2H3,(H,8,9)/t9?;2*8?;5? |
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| SMILES (mnx) | [CH3:41][CH:44]([CH3:42])[CH2:43][CH:45]([C:46](=[O:48])[OH:49])[NH2:47].[CH:16]1=[CH:18][C:22]([OH:26])=[CH:19][CH:17]=[C:21]1[CH2:20][CH:23]([C:24](=[O:27])[OH:28])[NH2:25].[CH:1]1=[CH:2][CH:4]=[C:10]2[C:8](=[CH:3]1)[C:7]([CH2:5][CH:9]([C:11](=[O:14])[OH:15])[NH2:12])=[CH:6][NH:13]2.[CH:29]1=[CH:30][CH:32]=[C:35]([CH2:34][CH:36]([C:37](=[O:39])[OH:40])[NH2:38])[CH:33]=[CH:31]1 |
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