(2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]oxy-4-hydroxy-3,5-disulfooxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]oxy-4-hydroxy-3,5-disulfooxyoxane-2-carboxylic acid

Common Name: (2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]oxy-4-hydroxy-3,5-disulfooxyoxane-2-carboxylic acid

Synonyms: (2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]oxy-4-hydroxy-3,5-disulfooxyoxane-2-carboxylic acid

CAS Registry Number:

InChI: InChI=1S/C21H18O18S2/c22-8-3-1-7(2-4-8)12-6-10(24)13-9(23)5-11(25)15(16(13)35-12)36-21-18(39-41(32,33)34)14(26)17(38-40(29,30)31)19(37-21)20(27)28/h1-6,14,17-19,21-23,25-26H,(H,27,28)(H,29,30,31)(H,32,33,34)/t14-,17-,18+,19-,21+/m0/s1

InChIKey: InChIKey=QOKHDJUJQRSHRZ-SZCFVHRKSA-N

Formula: C21H18O18S2

Molecular Weight: 622.489846

Exact Mass: 621.993455

NMR Solvent: DMSO-d6

MHz:

Calibration:

NMR references: 13C - Kamiya, K., Saiki, Y., Hama, T., Fujimoto, Y., Endang, H., Umar, M., Satake, T. Phytochemistry (2001) 57, 297-301

Species:

Notes: Family : Flavonoids, Type : Flavonoids, Group : Flavones; 13 C Spectrum from Naproc 13: José Luis López-Pérez, Roberto Therón, Esther del Olmo, David Díaz: NAPROC-13: a database for the dereplication of natural product mixtures in bioassay-guided protocols. Bioinformatics 23(23):3256-3257 (2007)

Carbon NMR Peaks

Position PPM
2 (C) 163.46
3 (CH) 101.81
4 (C) 181.6
5 (C) 157.06
6 (CH) 99.37
7 (C) 160.95
8 (C) 123.45
9 (C) 149.16
10 (C) 102.49
1' (C) 120.89
2' (CH) 129.07
3' (CH) 116.36
4' (C) 160.95
5' (CH) 116.36
6' (CH) 129.07
1'' (CH) 100.67
2'' (CH) 76.2
3'' (CH) 74.36
4'' (CH) 81.31
5'' (CH) 77.59
6'' (C) 172.59