| Properties | Image |
|---|
| MNX_ID | MNXM16369 |
 |
| reference | metacycM:CPD-11763 |
| formula | C20H32N6O12S3 |
| global charge | -2 |
| mol weight | 644.707 |
| InChIKey | IMZRQZICOZIGNP-UHFFFAOYSA-L |
| InChI | InChI=1S/C20H34N6O12S3/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-41-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12,17,23,33H,1-8,21-22H2,(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2 |
| SMILES | [NH3+]C(CCC(=O)NC(CSSSCC(NC(=O)CCC([NH3+])C(=O)[O-])C(O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C20H34N6O12S3/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-41-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12,17,23,33H,1-8,21-22H2,(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9?,10?,11?,12?,17? |
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| SMILES (mnx) | [CH2:1]([CH2:3][C:13](=[N:25][CH:11]([CH2:7][S:39][S:41][S:40][CH2:8][CH:12]([C:18](=[N:24][CH2:6][C:16](=[O:31])[OH:32])[OH:34])[N:26]=[C:14]([CH2:4][CH2:2][CH:10]([C:20](=[O:37])[OH:38])[NH2:22])[OH:28])[CH:17]([NH:23][CH2:5][C:15](=[O:29])[OH:30])[OH:33])[OH:27])[CH:9]([C:19](=[O:35])[OH:36])[NH2:21] |
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