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Sample Compounds

Ginsenoside Rh2
Compound ID 55
Formula C36H62O8
Chemical Name Ginsenoside Rh2
SMILES CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C
InChI InChI=1/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36-/m0/s1
Aurantioobtusin
Compound ID 769
Formula C17H14O7
Chemical Name Aurantioobtusin
SMILES COC1=C(O)C2=C(C=C1O)C(=O)C1=C(C2=O)C(OC)=C(O)C(C)=C1
InChI InChI=1/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3
hypocrellin A
COMPOUND ID 772
Formula C30H26O10
Chemical Name hypocrellin A
SMILES COC1=CC(O)=C2C(=O)C(OC)=C3C[C@](C)(O)[C@H](C(C)=O)C4=C(OC)C(=O)C5=C(O)C=C(OC)C6=C5C4=C3C2=C16
InChI InChI=1/C30H26O10/c1-10(31)25-24-22-16-11(9-30(25,2)36)28(39-5)26(34)17-12(32)7-14(37-3)19(21(16)17)20-15(38-4)8-13(33)18(23(20)22)27(35)29(24)40-6/h7-8,25,32-33,36H,9H2,1-6H3/t25-,30+/m1/s1
Nodakenin
Compound ID 808
Formula C20H24O9
Chemical Name Nodakenin
SMILES CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC2=C(O1)C=C1OC(=O)C=CC1=C2
InChI InChI=1/C20H24O9/c1-20(2,29-19-18(25)17(24)16(23)13(8-21)28-19)14-6-10-5-9-3-4-15(22)27-11(9)7-12(10)26-14/h3-5,7,13-14,16-19,21,23-25H,6,8H2,1-2H3/t13-,14-,16-,17+,18-,19+/m1/s1
7-O-Methyl morroniside
Compound ID 1021
Formula C18H28O11
Chemical Name 7-O-Methyl morroniside
SMILES CO[C@H]1C[C@H]2[C@@H]([C@H](C)O1)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C(=O)OC
InChI InChI=1/C18H28O11/c1-7-12-8(4-11(24-2)27-7)9(16(23)25-3)6-26-17(12)29-18-15(22)14(21)13(20)10(5-19)28-18/h6-8,10-15,17-22H,4-5H2,1-3H3/t7-,8+,10+,11+,12+,13+,14-,15+,17-,18-/m0/s1