Met006311: Trillenoside C

Metabolite Information

Name

Trillenoside C

IUPAC Name

(1R,3'S,4R,4'R,5'S,6S,7R,8R,12S,13R,14R,16R)-14-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3',4',16-trihydroxy-7-(hydroxymethyl)-5',13-dimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2(9),18-diene-6,2'-oxane]-3-one

Molecular Formula

C37H54O16

Molecular Weight

754.8

Exact Mass

754.3411856

SMILES

CC1COC2(C(C3C(O2)C(=O)C4=C3CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)C)O)O)O)C)CO)C(C1O)O

InChIKey

MQZAFJLDPZJMKO-PSEFMIKJSA-N

InChI

InChI=1S/C37H54O16/c1-13-11-49-37(33(47)25(13)41)20(10-38)24-18-6-7-19-17(23(18)28(44)31(24)53-37)5-4-15-8-16(39)9-22(36(15,19)3)51-35-32(27(43)21(40)12-48-35)52-34-30(46)29(45)26(42)14(2)50-34/h4,13-14,16-17,19-22,24-27,29-35,38-43,45-47H,5-12H2,1-3H3/t13-,14-,16+,17+,19-,20-,21-,22+,24-,25+,26-,27-,29+,30+,31+,32+,33-,34-,35-,36-,37-/m0/s1