Success!

Failed to copy.

S-Adenosylmethionine
29908-03-0 | DTXSID6032019

Searched by CAS-RN: Found 1 result for '29908-03-0'.

Image not found
Intrinsic Properties

Molecular Formula: C15H22N6O5S

Average Mass: 398.44 g/mol

Monoisotopic Mass: 398.137239 g/mol

Structural Identifiers

IUPAC Name: (2S)-2-Amino-4-[{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}(methyl)sulfaniumyl]butanoate (non-preferred name)

SMILES: C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12

InChI String: InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1

InChIKey: MEFKEPWMEQBLKI-AIRLBKTGSA-N

Search Google for:

Structural Skeleton Full Structure

Imgnotfound

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID6032019 (accessed July 21, 2018), S-Adenosylmethionine

Data Quality

Level 1:Expert curated, highest confidence in accuracy and consistency of unique chemical identifiers

Level 2:Expert curated, unique chemical identifiers using multiple sources

Level 3:Programmatically curated from high quality EPA source, unique chemical identifiers have no conflicts in ChemID and PubChem

Level 4:Programmatically curated from ChemID, unique chemical identifiers have no conflicts in PubChem

Level 5:Programmatically curated from ACToR or PubChem, unique chemical identifiers with low confidence, single public source

No Quality Control Notes.

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

-1.73 (3)

-

-2.40

-

-2.90 to 1.13e-01

-

Water Solubility

-

1.26e-01 (3)

-

9.81e-02

-

3.70e-04 to 0.28

mol/L

Melting Point

-

253 (3)

-

216

-

206 to 338

°C

Boiling Point

-

449 (3)

-

336

-

298 to 714

°C

Vapor Pressure

-

2.62e-08 (2)

-

2.62e-08

-

3.36e-14 to 5.25e-08

mmHg

LogKoa: Octanol-Air

-

9.49 (1)

- - - - -

Henry's Law

-

9.74e-11 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-1.73 (3)

-2.40

-2.90 to 1.13e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-2.40

Not Available

Not Available

NICEATM

-2.90

Not Available

Available

OPERA

1.13e-01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.26e-01 (3)

9.81e-02

3.70e-04 to 0.28

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.70e-04 mol/L

Not Available

Not Available

NICEATM

0.28 mol/L

Not Available

Available

OPERA

9.81e-02 mol/L

OPERA Model Report

Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

253 (3)

216

206 to 338

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

338 °C

Not Available

Not Available

NICEATM

216 °C

Not Available

Available

OPERA

206 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

449 (3)

336

298 to 714

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

714 °C

Not Available

Not Available

NICEATM

298 °C

Not Available

Available

OPERA

336 °C

OPERA Model Report

Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.62e-08 (2)

2.62e-08

3.36e-14 to 5.25e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.36e-14 mmHg

Not Available

Available

OPERA

5.25e-08 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.49 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.49

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

9.74e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.74e-11 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

76.8 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.98e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.11 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.08e-01 (1)

- - - -

days

Bioconcentration Factor

-

10.0 (2)

-

10.0

-

3.80 to 16.3

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

76.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

76.8 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.98e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.98e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.11 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.08e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.08e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

10.0 (2)

10.0

3.80 to 16.3

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

16.3

Not Available

Available

OPERA

3.80

OPERA Model Report

Available

Found 35 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
S-Adenosylmethionine
(2S)-2-Amino-4-[{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}(methyl)sulfaniumyl]butanoate (non-preferred name)
29908-03-0 Active CAS-RN
S-Adenosylmethionine inner salt
AdoMet
S Amet
SAH (S-Adenosylmethionine)
SAM
SAMe
Transmetil
Adenosine, 5'-[[(3S)-3-amino-3-carboxypropyl]methylsulfonio]-5'-deoxy-, inner salt
(3S)-5'-[(3-amino-3-carboxilatopropil)metilsulfonio]-5'-desoxiadenosina
(3S)-5'-[(3-Amino-3-carboxylatopropyl)methylsulfonio]-5'-desoxyadenosin
(3S)-5'-[(3-amino-3-carboxylatopropyl)methylsulfonio]-5'-desoxyadenosine
(3S)-5'-[(3-amino-3-carboxylatopropyl)methylsulphonio]-5'-deoxyadenosine
Active methionine
Ademetionine
Adenosine, 5'-[(3-amino-3-carboxypropyl)methylsulfonio]-5'-deoxy-, hydroxide, inner salt, (3S)-
Adenosine, 5'-[(L-3-amino-3-carboxypropyl)methylsulfonio]-5'-deoxy-, hydroxide, inner salt
Donamet
L-Methionine, S-adenosyl-
L-S-Adenosylmethionine
Methionine, S-adenosyl-
S-Adenosyl-L-methionine
Adenosylmethionine
EINECS 249-946-8
Methioninyladenylate
UNII-7LP2MPO46S FDA Registry Number
S-adenosyl-L-methioninate
23095-97-8 Deleted CAS-RN
2613-02-7 Deleted CAS-RN
28378-99-6 Deleted CAS-RN
5134-37-2 Deleted CAS-RN
86522-35-2 Deleted CAS-RN
86866-89-9 Deleted CAS-RN
Imgnotfound
Imgnotfound
Imgnotfound
Imgnotfound

National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

Imgnotfound

PubChem Articles

Select Term:

AND

AND

Edit the Query Before Querying ()

You have hit the max of 255 characters for this query.

PubChem Patents

Loading Image

Searched with a similarity threshold of 0.8

Executive Summary

Imgnotfound