SpectraBase Compound ID | GQttLLONIfu |
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InChI | InChI=1S/C53H84O23/c1-9-22(2)44(69)76-42-41(66)53(21-57)24(16-48(42,3)4)23-10-11-28-49(5)14-13-30(50(6,20-56)27(49)12-15-51(28,7)52(23,8)17-29(53)58)72-47-39(74-46-36(64)34(62)32(60)26(19-55)71-46)37(65)38(40(75-47)43(67)68)73-45-35(63)33(61)31(59)25(18-54)70-45/h9-10,24-42,45-47,54-66H,11-21H2,1-8H3,(H,67,68)/b22-9-/t24-,25+,26+,27+,28+,29+,30-,31+,32+,33-,34-,35+,36+,37+,38+,39-,40+,41-,42-,45-,46-,47-,49-,50+,51+,52+,53-/m0/s1 |
InChIKey | VCTRQTABKHTJAO-VXILAVKYSA-N |
Mol Weight | 1089.2 g/mol |
Molecular Formula | C53H84O23 |
Exact Mass | 1088.540339 g/mol |
SpectraBase Spectrum ID | 8CJ4ZeBGy2b |
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Name | DEACETYLESCIN-IB;21-O-ANGELOYLPROTOAESCINGENIN-3-O-[BETA-D-GLUCOPYRANOSYL-(1-2)][BETA-D-GLUCOPYRANOSYL-(1-4)]-BETA-D-GLUCURONPYRANOSYL-ACID |
Compound Number | 7 |
Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
Formula | C53H84O23 |
InChI | InChI=1S/C53H84O23/c1-9-22(2)44(69)76-42-41(66)53(21-57)24(16-48(42,3)4)23-10-11-28-49(5)14-13-30(50(6,20-56)27(49)12-15-51(28,7)52(23,8)17-29(53)58)72-47-39(74-46-36(64)34(62)32(60)26(19-55)71-46)37(65)38(40(75-47)43(67)68)73-45-35(63)33(61)31(59)25(18-54)70-45/h9-10,24-42,45-47,54-66H,11-21H2,1-8H3,(H,67,68)/b22-9-/t24-,25+,26+,27+,28+,29+,30-,31+,32+,33-,34-,35+,36+,37+,38+,39-,40+,41-,42-,45-,46-,47-,49-,50+,51+,52+,53-/m0/s1 |
InChIKey | VCTRQTABKHTJAO-VXILAVKYSA-N |
Literature Reference Author | H.KIMURA,S.OGAWA,M.JISAKA,Y.KIMURA,T.KATSUBE,K.YOKOTA |
Literature Reference Citation | J.PHARM.BIOM.ANAL.,41,1657(2006) |
Literature Reference DOI | 10.1016/j.jpba.2006.02.031 |
Molecular Weight | 1089.236 g/mol |
Solvent | PYRIDINE-D5 |
Source File Reference | UWDB90 |