| Properties | Image |
|---|
| MNX_ID | MNXM162147 |
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| reference | chebi:85681 |
| formula | C32H25N3Na2O9S3 |
| global charge | 0 |
| mol weight | 737.745 |
| InChIKey | XOSXWYQMOYSSKB-YZMZHCRHSA-L |
| InChI | InChI=1S/C32H27N3O9S3.2Na/c1-20-18-23(19-30(32(20)33)47(42,43)44)31(21-2-6-24(7-3-21)34-26-10-14-28(15-11-26)45(36,37)38)22-4-8-25(9-5-22)35-27-12-16-29(17-13-27)46(39,40)41;;/h2-19,34H,33H2,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/b31-22-,35-25?;; |
| SMILES | CC1=CC(C(C2=CC=C(NC3=CC=C(S(=O)(=O)[O-])C=C3)C=C2)=C2C=CC(=[NH+]C3=CC=C(S(=O)(=O)[O-])C=C3)C=C2)=CC(S(=O)(=O)[O-])=C1N.[Na+].[Na+] |
MNX internals
| InChI (mnx) | InChI=1/C32H27N3O9S3.2Na/c1-20-18-23(19-30(32(20)33)47(42,43)44)31(21-2-6-24(7-3-21)34-26-10-14-28(15-11-26)45(36,37)38)22-4-8-25(9-5-22)35-27-12-16-29(17-13-27)46(39,40)41;;/h2-19,34H,33H2,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44);;/q;2*+1/b31-22?,35-25?;; |
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| SMILES (mnx) | [CH3:1][C:20]1=[CH:18][C:23]([C:31]([C:21]2=[CH:3][CH:7]=[C:24]([NH:34][C:26]3=[CH:11][CH:15]=[C:28]([S:45]([OH:36])(=[O:37])=[O:38])[CH:14]=[CH:10]3)[CH:6]=[CH:2]2)=[C:22]2[CH:4]=[CH:8][C:25](=[N:35][C:27]3=[CH:13][CH:17]=[C:29]([S:46]([OH:39])(=[O:40])=[O:41])[CH:16]=[CH:12]3)[CH:9]=[CH:5]2)=[CH:19][C:30]([S:47]([OH:42])(=[O:43])=[O:44])=[C:32]1[NH2:33].[Na+:48].[Na+:49] |
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