| Properties | Image |
|---|
| MNX_ID | MNXM734412 |
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| reference | biggM:CE6193 |
| formula | C21H29NO7S |
| global charge | -2 |
| mol weight | 439.53 |
| InChIKey | OXCSBZDIZXLXRX-FDICEFKNSA-L |
| InChI | InChI=1S/C21H31NO7S/c22-16(21(28)29)15-30-18(17(23)11-10-14-20(26)27)12-8-6-4-2-1-3-5-7-9-13-19(24)25/h1-2,4-8,12,16-18,23H,3,9-11,13-15,22H2,(H,24,25)(H,26,27)(H,28,29)/p-2/b2-1-,6-4?,7-5-,12-8+/t16-,17+,18-/m1/s1 |
| SMILES | [NH3+][C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(=O)[O-])[C@@H](O)CCCC(=O)[O-])C(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C21H31NO7S/c22-16(21(28)29)15-30-18(17(23)11-10-14-20(26)27)12-8-6-4-2-1-3-5-7-9-13-19(24)25/h1-2,4-8,12,16-18,23H,3,9-11,13-15,22H2,(H,24,25)(H,26,27)(H,28,29)/b2-1-,6-4-,7-5-,12-8+/t16-,17+,18-/m1/s1 |
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| SMILES (mnx) | [CH:1](=[CH:2]\[CH:4]=[CH:6]/[CH:8]=[CH:12]/[C@H:18]([C@H:17]([CH2:11][CH2:10][CH2:14][C:20](=[O:26])[OH:27])[OH:23])[S:30][CH2:15][C@H:16]([C:21](=[O:28])[OH:29])[NH2:22])\[CH2:3]/[CH:5]=[CH:7]\[CH2:9][CH2:13][C:19](=[O:24])[OH:25] |
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