Met003834: Spergulin B

Metabolite Information

Name

Spergulin B

IUPAC Name

(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-2-[[(3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13R,13aR,13bS)-4,13-dihydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-methylidene-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Molecular Formula

C39H64O11

Molecular Weight

708.9

Exact Mass

708.4448629

SMILES

CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC(C6C5(CC(C7C6(CCC7=C)C)O)C)O)C)C)O)O)O)O)O

InChIKey

OXJDWSLZGBHGCI-SWOQWBBPSA-N

InChI

InChI=1S/C39H64O11/c1-18-9-12-37(6)26(18)21(41)16-39(8)32(37)20(40)15-24-36(5)13-11-25(35(3,4)23(36)10-14-38(24,39)7)49-34-31(28(44)22(42)17-47-34)50-33-30(46)29(45)27(43)19(2)48-33/h19-34,40-46H,1,9-17H2,2-8H3/t19-,20+,21-,22+,23-,24+,25-,26+,27-,28-,29+,30+,31+,32+,33-,34-,36-,37-,38+,39+/m0/s1