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Bile Salt For Bacteriology

CAT: 1507-00413 00500Size: 500 mgDry Ice: NoHazardous: No
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CAT#:1507-00413 00500Size:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
11006-55-6

Chemical Information

CID 78407590

See also: tauroglycocholic acid, sodium salt (annotation moved to).

CAS Number11006-55-6
PubChem CID78407590
Molecular FormulaC28H48N2NaO8S
Molecular Weight595.7
Topological Polar Surface Area182
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count40
Formal Charge0
Complexity1020
SMILES
CC(CCC(=O)NCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.[Na]
InChI
InChI=1S/C28H48N2O8S.Na/c1-16(4-7-24(34)30-15-25(35)29-10-11-39(36,37)38)19-5-6-20-26-21(14-23(33)28(19,20)3)27(2)9-8-18(31)12-17(27)13-22(26)32;/h16-23,26,31-33H,4-15H2,1-3H3,(H,29,35)(H,30,34)(H,36,37,38);
InChIKey
WKHLLIRETSZJBP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CID 78407590
CAS: 11006-55-6
CID: 78407590
Formula: C28H48N2NaO8S
MW: 595.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight595.7
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass595.30290695
Monoisotopic Mass595.30290695
Topological Polar Surface Area182 Ų
Heavy Atom Count40
Formal Charge0
Complexity1020
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count11
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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