Met010100: Kudinoside C

Metabolite Information

Name

Kudinoside C

IUPAC Name

(1R,4S,5R,8R,10S,13R,14R,16R,19S,20S)-10-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracos-17-en-22-one

Molecular Formula

C53H84O23

Molecular Weight

1089.2

Exact Mass

1088.540339

SMILES

CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC(C6=C7C(C8(CCC7(CCC65C)C(=O)O8)C)(C)O)O)C)C)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)O

InChIKey

OKFRAIRVSPMCCP-FAJJQLLGSA-N

InChI

InChI=1S/C53H84O23/c1-21-30(58)33(61)36(64)42(69-21)75-40-38(73-45-39(35(63)32(60)25(19-55)71-45)74-43-37(65)34(62)31(59)24(18-54)70-43)23(57)20-68-44(40)72-28-10-11-48(4)26(47(28,2)3)9-12-49(5)27(48)17-22(56)29-41-52(8,67)51(7)14-16-53(41,46(66)76-51)15-13-50(29,49)6/h21-28,30-40,42-45,54-65,67H,9-20H2,1-8H3/t21-,22+,23-,24+,25+,26-,27+,28-,30-,31+,32+,33+,34-,35-,36+,37+,38-,39+,40+,42-,43-,44-,45-,48-,49+,50+,51-,52-,53+/m0/s1