| Properties | Image |
|---|
| MNX_ID | MNXM51717 |
 |
| reference | chebi:51975 |
| formula | C37H46N2Na2O12S3 |
| global charge | 0 |
| mol weight | 852.958 |
| InChIKey | BHIZAGSEYSMDSQ-UHFFFAOYSA-L |
| InChI | InChI=1S/C37H48N2O12S3.2Na/c1-6-38(19-9-21-52(42,43)44)26-14-16-29-30(36(2,3)4)24-27(51-33(29)23-26)11-7-12-34-37(5,18-8-13-35(40)41)31-25-28(54(48,49)50)15-17-32(31)39(34)20-10-22-53(45,46)47;;/h7,11-12,14-17,23-25H,6,8-10,13,18-22H2,1-5H3,(H3-,40,41,42,43,44,45,46,47,48,49,50);;/q;2*+1/p-2 |
| SMILES | CCN(CCCS(=O)(=O)[O-])C1=CC=C2C(=C1)[O+]=C(C=CC=C1N(CCCS(=O)(=O)[O-])C3=CC=C(S(=O)(=O)[O-])C=C3C1(C)CCCC(=O)O)C=C2C(C)(C)C.[Na+].[Na+] |
MNX internals
| InChI (mnx) | InChI=1/C37H48N2O12S3.2Na/c1-6-38(19-9-21-52(42,43)44)26-14-16-29-30(36(2,3)4)24-27(51-33(29)23-26)11-7-12-34-37(5,18-8-13-35(40)41)31-25-28(54(48,49)50)15-17-32(31)39(34)20-10-22-53(45,46)47;;/h7,11-12,14-17,23-25H,6,8-10,13,18-22H2,1-5H3,(H3-,40,41,42,43,44,45,46,47,48,49,50);;/q;2*+1/b11-7?,34-12?;;/t37?;; |
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| SMILES (mnx) | [CH3:1][CH2:6][N:38]([CH2:19][CH2:9][CH2:21][S:52](=[O:42])(=[O:43])[OH:44])[C:26]1=[CH:23][C:33]2=[O+:51][C:27]([CH:11]=[CH:7][CH:12]=[C:34]3[C:37]([CH3:5])([CH2:18][CH2:8][CH2:13][C:35](=[O:40])[OH:41])[C:31]4=[C:32]([CH:17]=[CH:15][C:28]([S:54]([O-:48])(=[O:49])=[O:50])=[CH:25]4)[N:39]3[CH2:20][CH2:10][CH2:22][S:53](=[O:45])(=[O:46])[OH:47])=[CH:24][C:30]([C:36]([CH3:2])([CH3:3])[CH3:4])=[C:29]2[CH:16]=[CH:14]1.[Na+:55].[Na+:56] |
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