| Properties | Image |
MNX_ID | MNXM161700 |
 |
reference | chebi:32245 |
formula | C26H37NO7 |
global charge | 0 |
mol weight | 475.582 |
InChIKey | ZVWTZIIVXMNVTB-QKSQPQDESA-P |
InChI | InChI=1S/C22H31NO.C4H4O6/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24;5-1(3(7)8)2(6)4(9)10/h6-12,15-17,20,24H,13-14H2,1-5H3;1-2H,(H,7,8)(H,9,10)/q;-2/p+2/t20-;1-,2-/m10/s1 |
SMILES | CC1=CC([C@H](CCN(C(C)C)C(C)C)C2=CC=CC=C2)=C(O)C=C1.O=C(O)[C@@H]([O-])[C@H]([O-])C(=O)O.[H+].[H+] |
MNX internals
InChI (mnx) | InChI=1/C22H31NO.C4H4O6/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24;5-1(3(7)8)2(6)4(9)10/h6-12,15-17,20,24H,13-14H2,1-5H3;1-2H,(H,7,8)(H,9,10)/q;-2/t20-;1-,2-/m10/s1 |
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SMILES (mnx) | [C@H:25]([C@@H:26]([C:28](=[O:33])[OH:34])[O-:30])([C:27](=[O:31])[OH:32])[O-:29].[CH3:1][CH:16]([CH3:2])[N:23]([CH2:14][CH2:13][C@H:20]([C:19]1=[CH:9][CH:7]=[CH:6][CH:8]=[CH:10]1)[C:21]1=[C:22]([OH:24])[CH:12]=[CH:11][C:18]([CH3:5])=[CH:15]1)[CH:17]([CH3:3])[CH3:4] |
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