| SpectraBase Compound ID | IsK0oTJWKlS |
|---|---|
| InChI | InChI=1S/C27H40O6S.Na/c1-16(2)17(3)10-13-27(5,29)25-24(28)15-23-22-8-6-18-14-19(33-34(30,31)32)7-9-20(18)21(22)11-12-26(23,25)4;/h7,9,14,16,21-25,28-29H,3,6,8,10-13,15H2,1-2,4-5H3,(H,30,31,32);/q;+1/p-1/t21-,22-,23+,24+,25+,26+,27-;/m1./s1 |
| InChIKey | NEUXUTVGTQPWGU-TZSODLSQSA-M |
| Mol Weight | 514.7 g/mol |
| Molecular Formula | C27H39NaO6S |
| Exact Mass | 514.236504 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 77Opi6RKw91 |
|---|---|
| Name | 29-DEMETHYLGEODISTEROL-3-O-SULFITE;SODIUM-(16-S,20-S)-16,20-DIHYDROXY-19-NORERGOSTA-1,3,5-(10),24-(28)-TETRAEN-3-YL_SULFATE |
| Compound Number | 2 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C27H39NaO6S |
| InChI | InChI=1S/C27H40O6S.Na/c1-16(2)17(3)10-13-27(5,29)25-24(28)15-23-22-8-6-18-14-19(33-34(30,31)32)7-9-20(18)21(22)11-12-26(23,25)4;/h7,9,14,16,21-25,28-29H,3,6,8,10-13,15H2,1-2,4-5H3,(H,30,31,32);/q;+1/p-1/t21-,22-,23+,24+,25+,26+,27-;/m1./s1 |
| InChIKey | NEUXUTVGTQPWGU-TZSODLSQSA-M |
| Literature Reference Author | J.A.DIGIROLAMO,X.C.LI,M.R.JACOB,A.M.CLARK,D.FERREIRA |
| Literature Reference Citation | J.NAT.PROD.,72,1524(2009) |
| Literature Reference DOI | 10.1021/np900177m |
| Molecular Weight | 514.653 g/mol |
| Sample ID | 33419 |
| Solvent | CD3OD |