Spectrum PM000972 for S-adenosyl-L-homocysteine

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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
384.12
InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
ZJUKTBDSGOFHSH-WFMPWKQPSA-N
C14H20N6O5S
384.12158873999994
O=C(O)C(N)CCSCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O

Mass Spectral Metadata

NameValue
PM000972
ESI
Piraud M, et al.
Copyright(C) 2012 Plant Science Center, RIKEN
MeOH/H2O
QqQ
API 2000
30
positive
authentic sample
[M+H]+
MS2
1.2841513783977765
0.9263194126825994
385
[M+H]+
336.5162077920423 ppm
-0.12955873999993628 Da