EMODIN-8-O-BETA-GENTIOBIOSIDE

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Keyword(s): Natural Toxins
Molecule Category Free-form
EPA CompTox DTXSID20216681

Structure

InChI Key CAWCIUJVWYETGQ-ONMHTNRHSA-N
Smiles CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(O)C=C1O[C@@H]1O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C2=O
InChI
InChI=1S/C27H30O15/c1-8-2-10-16(12(30)3-8)21(34)17-11(18(10)31)4-9(29)5-13(17)40-27-25(38)23(36)20(33)15(42-27)7-39-26-24(37)22(35)19(32)14(6-28)41-26/h2-5,14-15,19-20,22-30,32-33,35-38H,6-7H2,1H3/t14-,15-,19-,20-,22+,23+,24-,25-,26-,27-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H30O15
Molecular Weight 594.16
AlogP -2.82
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 9.0
Number of Rotational Bond 6.0
Polar Surface Area 253.13
Heavy Atoms 42.0

Cross References

Resources Reference
CAS NUMBER 66466-22-6
NORMAN SUSDAT
PubChem 71587230
ChemSpider 32701362.0
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