Met004877: Breynin G

Metabolite Information

Name

Breynin G

IUPAC Name

[(2S,3aR,4S,4'S,5'R,5aR,6R,8S,8aS,8bS)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3a,4-dihydroxy-5'-methyl-3,8-dioxospiro[5,5a,6,7,8a,8b-hexahydro-4H-thieno[3,2-g][1]benzofuran-2,2'-oxane]-4'-yl] 4-hydroxybenzoate

Molecular Formula

C46H66O27S

Molecular Weight

1083.1

Exact Mass

1082.351218

SMILES

CC1COC2(CC1OC(=O)C3=CC=C(C=C3)O)C(=O)C4(C(CC5C(CS(=O)C5C4O2)OC6C(C(C(C(O6)C)O)O)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)C)O)O)O)OC9C(C(C(C(O9)C)O)O)O)O)O

InChIKey

YOINERIUJCXCQM-MGKSZFAESA-N

InChI

InChI=1S/C46H66O27S/c1-14-12-63-45(10-21(14)67-39(59)18-5-7-19(48)8-6-18)44(60)46(61)24(49)9-20-23(13-74(62)37(20)38(46)73-45)69-42-35(31(56)27(52)17(4)66-42)71-43-36(72-41-33(58)30(55)26(51)16(3)65-41)34(28(53)22(11-47)68-43)70-40-32(57)29(54)25(50)15(2)64-40/h5-8,14-17,20-38,40-43,47-58,61H,9-13H2,1-4H3/t14-,15+,16+,17-,20-,21+,22-,23+,24+,25+,26+,27-,28-,29-,30-,31+,32-,33-,34+,35-,36-,37+,38-,40+,41+,42+,43+,45+,46-,74+/m1/s1