| SpectraBase Compound ID | 2CU4MMfGxsn |
|---|---|
| InChI | InChI=1S/C53H88O22/c1-48(2)14-15-53(22-55)24(16-48)23-8-9-30-50(5)12-11-31(49(3,4)29(50)10-13-51(30,6)52(23,7)17-32(53)75-46-42(66)37(61)34(58)26(18-54)71-46)74-47-43(67)39(63)36(60)28(73-47)21-70-45-41(65)38(62)35(59)27(72-45)20-69-44-40(64)33(57)25(56)19-68-44/h8,24-47,54-67H,9-22H2,1-7H3/t24-,25+,26+,27+,28+,29?,30?,31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+,43+,44-,45+,46-,47-,50-,51+,52+,53+/m0/s1 |
| InChIKey | KQAVXJYARQWKGA-VBTAACOVSA-N |
| Mol Weight | 1077.3 g/mol |
| Molecular Formula | C53H88O22 |
| Exact Mass | 1076.576724 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | GUGsC96kEof |
|---|---|
| Name | SITAKISOSIDE_XX;3-OBETA-D-XYLOPYRANOSYL-(1->6)-BETA-D-GLUCOPYRANOSYL-(1->6)-BETA-D-GLUCOPYRANOSYL_16-O-BETA-D-GLUCOPYRANOSYL_LONGISPINOGENIN |
| Compound Number | 10 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C53H88O22 |
| InChI | InChI=1S/C53H88O22/c1-48(2)14-15-53(22-55)24(16-48)23-8-9-30-50(5)12-11-31(49(3,4)29(50)10-13-51(30,6)52(23,7)17-32(53)75-46-42(66)37(61)34(58)26(18-54)71-46)74-47-43(67)39(63)36(60)28(73-47)21-70-45-41(65)38(62)35(59)27(72-45)20-69-44-40(64)33(57)25(56)19-68-44/h8,24-47,54-67H,9-22H2,1-7H3/t24-,25+,26+,27+,28+,29?,30?,31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+,43+,44-,45+,46-,47-,50-,51+,52+,53+/m0/s1 |
| InChIKey | KQAVXJYARQWKGA-VBTAACOVSA-N |
| Literature Reference Author | K.YOSHIKAWA,A.MIZUTANI,Y.KAN,S.ARIHARA |
| Literature Reference Citation | CHEM.PHARM.BULL.,45,62(1997) |
| Literature Reference DOI | 10.1248/cpb.45.62 |
| Molecular Weight | 1077.269 g/mol |
| Solvent | C5D5N |
| Source File Reference | UWMZ22133 |