| SpectraBase Compound ID | 5iodwMkCHBJ |
|---|---|
| InChI | InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24+,25-,26-,27-,28+,29-,30-,31+,32-,33+,34+,35-,36+,37-,38-,41-,42+,43+,44+/m0/s1 |
| InChIKey | SEBIKDIMAPSUBY-OTTNQNQISA-N |
| Mol Weight | 977.0 g/mol |
| Molecular Formula | C44H64O24 |
| Exact Mass | 976.378753 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Ag57oBbkd8k |
|---|---|
| Name | CROCIN;DIGENTIOBIOSYL-ALL-TRANS-CROCETIN;8,8'-DIAPOCAROTENE-8,8'-DIOIC-ACID |
| Compound Number | 1 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C44H64O24 |
| InChI | InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24+,25-,26-,27-,28+,29-,30-,31+,32-,33+,34+,35-,36+,37-,38-,41-,42+,43+,44+/m0/s1 |
| InChIKey | SEBIKDIMAPSUBY-OTTNQNQISA-N |
| Literature Reference Author | Y.UEKUSA,N.SUGIMOTO,K.SATO,Y.S.YUN,A.KUNUGI,T.YAMAZAKI,K.I.T ANAMOTO |
| Literature Reference Citation | CHEM.PHARM.BULL.,55,1643(2007) |
| Literature Reference DOI | 10.1248/cpb.55.1643 |
| Molecular Weight | 976.978 g/mol |
| Sample ID | 56235 |
| Solvent | DMSO-D6:D2O=30:70 |