Metabolite taurocholate

Name

taurocholate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 473.63
Monoisotopic: 473.244723774

Chemical Formula

C₂₃H₃₉NO₇S

InChI Key

XZYFMIXHISHRBG-UHFFFAOYSA-N

InChI

InChI=1S/C23H39NO7S/c25-15-5-7-16-14(10-15)11-19(26)23-17-6-4-13(22(17)20(27)12-18(16)23)2-1-3-21(28)24-8-9-32(29,30)31/h13-20,22-23,25-27H,1-12H2,(H,24,28)(H,29,30,31)

IUPAC Name

2-(4-{4,7,11-trihydroxy-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}butanamido)ethane-1-sulfonic acid

SMILES

OC1CCC2C(C1)CC(O)C1C3CCC(CCCC(=O)NCCS(O)(=O)=O)C3C(O)CC21

Reactions

Taurine

taurocholate

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052r-0101900000-7c0727ac7ed19d3b8f84
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0000900000-a9c006083d82860ab067
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0089-9800700000-30420fbd556e5325749b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0540-0209600000-f4d09ec1a8f1fe739a8c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9242400000-2eae77f47c55159a2ef8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0229-4359300000-11035a67c40bd0f94bcd

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	210.91824	predicted	DeepCCS 1.0 (2019)
[M+H]+	213.54161	predicted	DeepCCS 1.0 (2019)
[M+Na]+	221.22174	predicted	DeepCCS 1.0 (2019)

External Links

Wikipedia: Taurocholic_acid

Predicted Properties

Property	Value	Source
Water Solubility	0.151 mg/mL	ALOGPS
logP	0.3	ALOGPS
logP	-1.2	Chemaxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	-1	Chemaxon
pKa (Strongest Basic)	-0.21	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	144.16 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	118.77 m³·mol^-1	Chemaxon
Polarizability	52.73 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite taurocholate

Structure for taurocholate

Collision Cross Sections (CCS)