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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII X94B38CQOM
EPA CompTox DTXSID80153866

Structure

InChI Key KSXQTGMWWMBCIP-VXMGFIRPSA-N
Smiles [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-][S](=O)(=O)OC[C@H]1O[C@@H](O[C@H]([C@@H](CO[S]([O-])(=O)=O)O[S]([O-])(=O)=O)[C@H](O[S]([O-])(=O)=O)[C@@H](O[S]([O-])(=O)=O)C(=O)NCCCNC(=O)[C@H](O[S]([O-])(=O)=O)[C@@H](O[S]([O-])(=O)=O)[C@H](O[C@@H]2O[C@H](CO[S]([O-])(=O)=O)[C@H](O[S]([O-])(=O)=O)[C@H](O[S]([O-])(=O)=O)[C@H]2O[S]([O-])(=O)=O)[C@@H](CO[S]([O-])(=O)=O)O[S]([O-])(=O)=O)[C@H](O[S]([O-])(=O)=O)[C@@H](O[S]([O-])(=O)=O)[C@H]1O[S]([O-])(=O)=O
InChI
InChI=1S/C27H50N2O70S16/c30-24(20(96-112(68,69)70)16(92-108(56,57)58)12(10(88-104(44,45)46)6-82-102(38,39)40)86-26-22(98-114(74,75)76)18(94-110(62,63)64)14(90-106(50,51)52)8(84-26)4-80-100(32,33)34)28-2-1-3-29-25(31)21(97-113(71,72)73)17(93-109(59,60)61)13(11(89-105(47,48)49)7-83-103(41,42)43)87-27-23(99-115(77,78)79)19(95-111(65,66)67)15(91-107(53,54)55)9(85-27)5-81-101(35,36)37/h8-23,26-27H,1-7H2,(H,28,30)(H,29,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)/t8-,9-,10-,11-,12-,13-,14+,15+,16+,17+,18+,19+,20-,21-,22-,23-,26+,27+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H50N2O70S16
Molecular Weight 2033.59
AlogP -12.96
Hydrogen Bond Acceptor 54.0
Hydrogen Bond Donor 18.0
Number of Rotational Bond 52.0
Polar Surface Area 1119.7
Heavy Atoms 115.0

Cross References

Resources Reference
CAS NUMBER 123123-68-2
NORMAN SUSDAT
FDA SRS X94B38CQOM
CONTENTS