| Properties | Image |
|---|
| MNX_ID | MNXM818379 |
 |
| reference | metacycM:CPD-19795 |
| formula | C28H47O8S |
| global charge | -1 |
| mol weight | 543.743 |
| InChIKey | JMSXZQCXTAJBSO-YLNAYWRASA-M |
| InChI | InChI=1S/C28H48O8S/c1-14(2)15(3)25(32)26(36-37(33,34)35)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-32H,7-13H2,1-6H3,(H,33,34,35)/p-1/t15-,16-,17-,18+,19-,20-,21+,23-,24+,25+,26+,27+,28+/m0/s1 |
| SMILES | CC(C)[C@H](C)[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C |
MNX internals
| InChI (mnx) | InChI=1/C28H48O8S/c1-14(2)15(3)25(32)26(36-37(33,34)35)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-32H,7-13H2,1-6H3,(H,33,34,35)/t15-,16-,17-,18+,19-,20-,21+,23-,24+,25+,26+,27+,28+/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH:14]([CH3:2])[C@H:15]([CH3:3])[C@H:25]([C@@H:26]([C@@H:16]([CH3:4])[C@H:18]1[CH2:7][CH2:8][C@H:19]2[C@@H:17]3[CH2:11][C:22](=[O:29])[C@H:21]4[CH2:12][C@H:23]([OH:30])[C@H:24]([OH:31])[CH2:13][C@:28]4([CH3:6])[C@H:20]3[CH2:9][CH2:10][C@:27]12[CH3:5])[O:36][S:37]([OH:33])(=[O:34])=[O:35])[OH:32] |
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