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LIMS

Human Metabolome Library

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  ACCESSION  
  CODE  

  COMMON  
  NAME  

  CHEMICAL  
  IUPAC NAME  

  STRUCTURE  

  CHEM. FORMULA 
 -----------------------------
Molecular Weight
(Monoisotopic
and Average)
(g/mol)  

CAS Registry  
  NUMBER  

  Biofluid  
    Location    

  Order  
    Compound    
HMDB00001
1-Methylhistidine
(2S)-2-amino-
3-(1-methylimidazol-
4-yl)propanoic
acid
C7H11N3O2
Mono Mass: 169.09
Avg Mass: 169.18
332-80-9

Blood
CSF
Saliva
Urine
HMDB00002
1,3-Diaminopropane
propane-1,
3-diamine
C3H10N2
Mono Mass: 74.08
Avg Mass: 74.12
109-76-2

Blood
Urine
HMDB00005
2-Ketobutyric
acid
2-oxobutanoic
acid
C4H6O3
Mono Mass: 102.03
Avg Mass: 102.09
600-18-0

Blood
CSF
Urine
HMDB00008
2-Hydroxybutyric
acid
2-hydroxybutanoic
acid
C4H8O3
Mono Mass: 104.05
Avg Mass: 104.10
600-15-7

Blood
CSF
Urine
HMDB00010
2-Methoxyestrone
3-hydroxy-
2-methoxy-
13-methyl-
7,8,9,11,
12,14,15,
16-octahydro-
6H-cyclopenta[
a]phenanthren-
17-one
C19H24O3
Mono Mass: 300.17
Avg Mass: 300.39
362-08-3

Urine
HMDB00011
(R)-3-Hydroxybutyric
acid
(3R)-3-hydroxybutanoic
acid
C4H8O3
Mono Mass: 104.05
Avg Mass: 104.10
625-72-9

Blood
CSF
Urine
HMDB00012
Deoxyuridine
1-[4-hydroxy-
5-(hydroxymethyl)
oxolan-2-
yl]pyrimidine-
2,4-dione
C9H12N2O5
Mono Mass: 228.07
Avg Mass: 228.20
951-78-0

Blood
CSF
Urine
HMDB00014
Deoxycytidine
4-amino-1-
[4-hydroxy-
5-(hydroxymethyl)
oxolan-2-
yl]-pyrimidin-
2-one
C9H13N3O4
Mono Mass: 227.09
Avg Mass: 227.22
951-77-9

Blood
Urine
HMDB00015
Cortexolone
17-hydroxy-
17-(2-hydroxyacetyl)
-10,13-dimethyl-
2,6,7,8,9,
11,12,14,
15,16-decahydro-
1H-cyclopenta[
a]phenanthren-
3-one
C21H30O4
Mono Mass: 346.21
Avg Mass: 346.46
152-58-9

Blood
Urine
HMDB00016
Deoxycorticosterone
17-(2-hydroxyacetyl)
-10,13-dimethyl-
1,2,6,7,8,
9,11,12,14,
15,16,17-
dodecahydrocyclopenta[
a]phenanthren-
3-one
C21H30O3
Mono Mass: 330.22
Avg Mass: 330.46
64-85-7

Blood
HMDB00017
4-Pyridoxic
acid
3-hydroxy-
5-(hydroxymethyl)
-2-methyl-
pyridine-
4-carboxylic
acid
C8H9NO4
Mono Mass: 183.05
Avg Mass: 183.16
82-82-6

Blood
Urine
HMDB00019
Alpha-ketoisovaleric
acid
3-methyl-2-
oxo-butanoic
acid
C5H8O3
Mono Mass: 116.05
Avg Mass: 116.11
759-05-7

Blood
CSF
Urine
HMDB00020
p-Hydroxyphenylacetic
acid
2-(4-hydroxyphenyl)
acetic acid
C8H8O3
Mono Mass: 152.05
Avg Mass: 152.15
156-38-7

Blood
CSF
Saliva
Urine
HMDB00021
Iodotyrosine
(2S)-2-amino-
3-(4-hydroxy-
3-iodophenyl)
propanoic
acid
C9H10INO3
Mono Mass: 306.97
Avg Mass: 307.08
70-78-0

Blood
HMDB00022
3-Methoxytyramine
4-(2-aminoethyl)
-2-methoxy-
phenol
C9H13NO2
Mono Mass: 167.09
Avg Mass: 167.21
554-52-9

Blood
CSF
Urine
HMDB00023
(S)-3-Hydroxyisobutyric
acid
3-hydroxy-
2-methylpropanoic
acid
C4H8O3
Mono Mass: 104.05
Avg Mass: 104.10
2068-83-9

Blood
CSF
Urine
HMDB00026
Ureidopropionic
acid
3-carbamoylaminopropanoic
acid
C4H8N2O3
Mono Mass: 132.05
Avg Mass: 132.12
462-88-4

CSF
Urine
HMDB00030
Biotin
5-(7-oxo-3-
thia-6,8-
diazabicyclo[
3.3.0]oct-
4-yl)pentanoic
acid
C10H16N2O3S
Mono Mass: 244.09
Avg Mass: 244.31
58-85-5

Blood
CSF
Urine
HMDB00031
Androsterone
(3R,5S,8R,
9S,10S,
13S,
14S)
-3-hydroxy-
10,13-dimethyl-
1,2,3,4,5,
6,7,8,9,11,
12,14,15,
16-tetradecahydrocyclopenta[
a]phenanthren-
17-one
C19H30O2
Mono Mass: 290.22
Avg Mass: 290.44
53-41-8

Blood
Urine
HMDB00032
7-Dehydrocholesterol
10,13-dimethyl-
17-(6-methylheptan-
2-yl)-2,3,
4,9,11,12,
14,15,16,
17-decahydro-
1H-cyclopenta[
a]phenanthren-
3-ol
C27H44O
Mono Mass: 384.34
Avg Mass: 384.64
434-16-2

Blood
CSF
Urine

   
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