Spectrum MoNA011323 for S-Adenosylmethionine (SAM)

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
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
MEFKEPWMEQBLKI-AIRLBKTGSA-N
C15H22N6O5S
398.137238804
O=C([O-])C(N)CC[S+](C)CC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O

Mass Spectral Metadata

NameValue
CC-BY
30
MS2
DDA
PMID 28641411
Agilent 6550 iFunnel
Q-TOF
KI_HILIC V0.99f.msp.txt
AIF
1.5823472465637463
0.8131656270624484
399.144500732422
[M+H]+
1.7739730265709746 ppm
-7.080715780034552E-4 Da