SpectraBase Compound ID | 5B8Ga1zZG0a |
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InChI | InChI=1S/C53H84O22/c1-23-32(57)36(61)40(65)44(70-23)74-42-33(58)26(56)20-68-46(42)73-31-11-12-49(4)29(50(31,5)22-55)10-13-52(7)30(49)9-8-24-25-18-48(2,3)14-16-53(25,17-15-51(24,52)6)47(67)75-45-41(66)38(63)35(60)28(72-45)21-69-43-39(64)37(62)34(59)27(19-54)71-43/h8,22-23,25-46,54,56-66H,9-21H2,1-7H3/t23-,25-,26-,27+,28+,29+,30+,31-,32-,33-,34+,35+,36+,37-,38-,39+,40+,41+,42+,43+,44-,45-,46-,49-,50-,51+,52+,53-/m0/s1 |
InChIKey | VQWWFIDVDPLARZ-ICUGHKHQSA-N |
Mol Weight | 1073.2 g/mol |
Molecular Formula | C53H84O22 |
Exact Mass | 1072.545424 g/mol |
SpectraBase Spectrum ID | 9W1PmY5Lj20 |
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Name | #1;NIGELLOSIDE-A;3-O-ALPHA-L-RHAMNOPYRANOSYL-(1->2)-ALPHA-L-ARABINOPYRANOSYL-GIPSOGENIN-28-BETA-D-GLUCOPYRANOSYL-(1->6)-BETA-D-GLUCOPYRANOSYLESTER |
Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
Formula | C53H84O22 |
InChI | InChI=1S/C53H84O22/c1-23-32(57)36(61)40(65)44(70-23)74-42-33(58)26(56)20-68-46(42)73-31-11-12-49(4)29(50(31,5)22-55)10-13-52(7)30(49)9-8-24-25-18-48(2,3)14-16-53(25,17-15-51(24,52)6)47(67)75-45-41(66)38(63)35(60)28(72-45)21-69-43-39(64)37(62)34(59)27(19-54)71-43/h8,22-23,25-46,54,56-66H,9-21H2,1-7H3/t23-,25-,26-,27+,28+,29+,30+,31-,32-,33-,34+,35+,36+,37-,38-,39+,40+,41+,42+,43+,44-,45-,46-,49-,50-,51+,52+,53-/m0/s1 |
InChIKey | VQWWFIDVDPLARZ-ICUGHKHQSA-N |
Literature Reference Author | H.YOSHIMITSU,M.NISHIDA,M.OKAWA,T.NOHARA |
Literature Reference Citation | CHEM.PHARM.BULL.,55,488(2007) |
Literature Reference DOI | 10.1248/cpb.55.488 |
Molecular Weight | 1073.237 g/mol |
Sample ID | 55500 |
Solvent | C5D5N |