Scropheanoside I
7988
Reference
Scropheanoside I Structure
Systematic / IUPAC Name: (1S,4aR,5S,7aS)-5-({6-Deoxy-4-O-[(2E)-3-(3-hydroxy-4-methoxyphenyl)-2-propenoyl]-α-L-mannopyranosyl}oxy)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl β-D-glucopyranoside
ID: Reference7988
Other Names: (2S,3R,4S,5R,6R)-6-{[(1S,4aR,5S,7aS)-7-(Hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-5-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
Formula: C31H40O16
Spectral Data
Scropheanoside I mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.
Available MS Data
| Used Instruments | Orbitrap Fusion Lumos with ETD LBP FAIMS |
| No. of Spectral Trees | 3 |
| No. of Spectra | 5295 |
| Tandem Spectra | MS1, MS2, MS3, MS4 |
| Ionization Methods | NSI |
| Analyzers | FT |
| Last Modification | 5/22/2018 7:39:29 AM |
Identificators
| InChI | InChI=1S/C31H40O16/c1-13-28(46-21(35)6-4-14-3-5-18(41-2)17(34)9-14)25(38)27(40)30(43-13)44-19-10-15(11-32)22-16(19)7-8-42-29(22)47-31-26(39)24(37)23(36)20(12-33)45-31/h3-10,13,16,19-20,22-34,36-40H,11-12H2,1-2H3/b6-4+/t13-,16-,19+,20+,22+,23+,24-,25-,26+,27+,28-,29-,30-,31-/m0/s1 |
| InChI Key | NGNMVXFBFBZQAG-TWJMZOPMSA-N |
| Canonical SMILES | CC1C(C(C(C(O1)OC2C=C(C3C2C=COC3OC4C(C(C(C(O4)CO)O)O)O)CO)O)O)OC(=O)C=CC5=CC(=C(C=C5)OC)O |
| CAS | |
| Splash | |
| Other Names | (2S,3R,4S,5R,6R)-6-{[(1S,4aR,5S,7aS)-7-(Hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-5-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate |