Met008604: Denin

Metabolite Information

Name

Denin

IUPAC Name

(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-[[(3S,8R,9S,10S,11S,12S,13S,14S,17S)-11,12,14-trihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Molecular Formula

C33H56O14

Molecular Weight

676.8

Exact Mass

676.3670065

SMILES

CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3C(C(C5(C4(CCC5C(C)O)O)C)O)O)C)O)O)OC6C(C(C(C(O6)CO)O)O)O

InChIKey

UNWBBBCIZYEGIZ-OZPWDOPWSA-N

InChI

InChI=1S/C33H56O14/c1-13(35)17-8-10-33(43)18-6-5-15-11-16(7-9-31(15,3)20(18)22(37)28(42)32(17,33)4)45-29-26(41)24(39)27(14(2)44-29)47-30-25(40)23(38)21(36)19(12-34)46-30/h13-30,34-43H,5-12H2,1-4H3/t13?,14-,15?,16-,17+,18+,19+,20+,21+,22-,23-,24-,25+,26-,27+,28+,29-,30+,31-,32-,33-/m0/s1