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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:00:01 UTC

Update Date

2021-09-26 23:01:13 UTC

HMDB ID

HMDB0250028

Secondary Accession Numbers

None

Metabolite Identification

Common Name

9-(trans-4-Hydroxy-2-buten-1-yl)adenine

Description

4-(6-amino-9H-purin-9-yl)but-2-en-1-ol belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. Based on a literature review very few articles have been published on 4-(6-amino-9H-purin-9-yl)but-2-en-1-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 9-(trans-4-hydroxy-2-buten-1-yl)adenine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 9-(trans-4-Hydroxy-2-buten-1-yl)adenine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112109002D          

 15 16  0  0  0  0            999 V2000
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507   -1.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577   -1.7684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250028

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC=NC2=C1N=CN2CC=CCO

> <INCHI_IDENTIFIER>
InChI=1S/C9H11N5O/c10-8-7-9(12-5-11-8)14(6-13-7)3-1-2-4-15/h1-2,5-6,15H,3-4H2,(H2,10,11,12)

> <INCHI_KEY>
DYLIWHYUXAJDOJ-UHFFFAOYSA-N

> <FORMULA>
C9H11N5O

> <MOLECULAR_WEIGHT>
205.221

> <EXACT_MASS>
205.096359994

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
20.560629176701553

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(6-amino-9H-purin-9-yl)but-2-en-1-ol

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-0.4702230030000002

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.585300378755694

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.636468997885348

> <JCHEM_PKA_STRONGEST_BASIC>
4.121305097545312

> <JCHEM_POLAR_SURFACE_AREA>
89.85000000000001

> <JCHEM_REFRACTIVITY>
58.1069

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(6-aminopurin-9-yl)but-2-en-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.530   1.303   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.864   3.613   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       2.530   5.923   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      -0.268   4.089   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -0.268   1.597   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -0.744   0.132   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.287  -1.012   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.189  -2.477   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.841  -3.621   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.348  -3.301   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    3   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0250028
HETATM    1  N1  UNL     1       4.525   0.249   0.422  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.172   0.688   0.380  1.00  0.00           C  
HETATM    3  N2  UNL     1       2.748   1.832   0.940  1.00  0.00           N  
HETATM    4  C2  UNL     1       1.449   2.198   0.868  1.00  0.00           C  
HETATM    5  N3  UNL     1       0.519   1.445   0.238  1.00  0.00           N  
HETATM    6  C3  UNL     1       0.885   0.297  -0.337  1.00  0.00           C  
HETATM    7  C4  UNL     1       2.204  -0.074  -0.264  1.00  0.00           C  
HETATM    8  N4  UNL     1       2.321  -1.249  -0.908  1.00  0.00           N  
HETATM    9  C5  UNL     1       1.140  -1.637  -1.384  1.00  0.00           C  
HETATM   10  N5  UNL     1       0.263  -0.677  -1.027  1.00  0.00           N  
HETATM   11  C6  UNL     1      -1.161  -0.710  -1.353  1.00  0.00           C  
HETATM   12  C7  UNL     1      -1.897  -1.394  -0.283  1.00  0.00           C  
HETATM   13  C8  UNL     1      -2.833  -0.984   0.493  1.00  0.00           C  
HETATM   14  C9  UNL     1      -3.465   0.322   0.548  1.00  0.00           C  
HETATM   15  O1  UNL     1      -2.968   1.210  -0.365  1.00  0.00           O  
HETATM   16  H1  UNL     1       5.264   0.963   0.388  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.761  -0.755   0.485  1.00  0.00           H  
HETATM   18  H3  UNL     1       1.202   3.144   1.354  1.00  0.00           H  
HETATM   19  H4  UNL     1       0.872  -2.531  -1.952  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.552   0.253  -1.630  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.313  -1.360  -2.273  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.548  -2.471  -0.150  1.00  0.00           H  
HETATM   23  H8  UNL     1      -3.236  -1.722   1.243  1.00  0.00           H  
HETATM   24  H9  UNL     1      -3.273   0.745   1.587  1.00  0.00           H  
HETATM   25  H10 UNL     1      -4.582   0.189   0.446  1.00  0.00           H  
HETATM   26  H11 UNL     1      -3.496   2.028  -0.376  1.00  0.00           H  
CONECT    1    2   16   17
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5   18
CONECT    5    6
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   19
CONECT   10   11
CONECT   11   12   20   21
CONECT   12   13   13   22
CONECT   13   14   23
CONECT   14   15   24   25
CONECT   15   26
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
9-(4-Hydroxy-2-buten-1-yl)adenine	MeSH

Chemical Formula

C₉H₁₁N₅O

Average Molecular Weight

205.221

Monoisotopic Molecular Weight

205.096359994

IUPAC Name

4-(6-amino-9H-purin-9-yl)but-2-en-1-ol

Traditional Name

4-(6-aminopurin-9-yl)but-2-en-1-ol

CAS Registry Number

Not Available

SMILES

NC1=NC=NC2=C1N=CN2CC=CCO

InChI Identifier

InChI=1S/C9H11N5O/c10-8-7-9(12-5-11-8)14(6-13-7)3-1-2-4-15/h1-2,5-6,15H,3-4H2,(H2,10,11,12)

InChI Key

DYLIWHYUXAJDOJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

6-aminopurines

Alternative Parents

Substituents

6-aminopurine
Aminopyrimidine
Imidolactam
Pyrimidine
N-substituted imidazole
Heteroaromatic compound
Imidazole
Azole
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Primary alcohol
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.11	ALOGPS
logP	-0.47	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	15.64	ChemAxon
pKa (Strongest Basic)	4.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	89.85 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	58.11 m³·mol⁻¹	ChemAxon
Polarizability	20.56 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	138.019	30932474
DeepCCS	[M-H]-	135.623	30932474
DeepCCS	[M-2H]-	170.773	30932474
DeepCCS	[M+Na]+	145.232	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
9-(trans-4-Hydroxy-2-buten-1-yl)adenine	NC1=NC=NC2=C1N=CN2CC=CCO	2956.6	Standard polar	33892256
9-(trans-4-Hydroxy-2-buten-1-yl)adenine	NC1=NC=NC2=C1N=CN2CC=CCO	2140.1	Standard non polar	33892256
9-(trans-4-Hydroxy-2-buten-1-yl)adenine	NC1=NC=NC2=C1N=CN2CC=CCO	2176.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
9-(trans-4-Hydroxy-2-buten-1-yl)adenine,2TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2CC=CCO[Si](C)(C)C	2315.9	Semi standard non polar	33892256
9-(trans-4-Hydroxy-2-buten-1-yl)adenine,2TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2CC=CCO[Si](C)(C)C	2296.2	Standard non polar	33892256
9-(trans-4-Hydroxy-2-buten-1-yl)adenine,2TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2CC=CCO[Si](C)(C)C	3341.7	Standard polar	33892256
9-(trans-4-Hydroxy-2-buten-1-yl)adenine,2TMS,isomer #2	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2CC=CCO)[Si](C)(C)C	2307.4	Semi standard non polar	33892256
9-(trans-4-Hydroxy-2-buten-1-yl)adenine,2TMS,isomer #2	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2CC=CCO)[Si](C)(C)C	2438.3	Standard non polar	33892256
9-(trans-4-Hydroxy-2-buten-1-yl)adenine,2TMS,isomer #2	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2CC=CCO)[Si](C)(C)C	3275.9	Standard polar	33892256
9-(trans-4-Hydroxy-2-buten-1-yl)adenine,3TMS,isomer #1	C[Si](C)(C)OCC=CCN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	2291.2	Semi standard non polar	33892256
9-(trans-4-Hydroxy-2-buten-1-yl)adenine,3TMS,isomer #1	C[Si](C)(C)OCC=CCN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	2412.7	Standard non polar	33892256
9-(trans-4-Hydroxy-2-buten-1-yl)adenine,3TMS,isomer #1	C[Si](C)(C)OCC=CCN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	2847.0	Standard polar	33892256
9-(trans-4-Hydroxy-2-buten-1-yl)adenine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2CC=CCO[Si](C)(C)C(C)(C)C	2693.9	Semi standard non polar	33892256
9-(trans-4-Hydroxy-2-buten-1-yl)adenine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2CC=CCO[Si](C)(C)C(C)(C)C	2749.0	Standard non polar	33892256
9-(trans-4-Hydroxy-2-buten-1-yl)adenine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2CC=CCO[Si](C)(C)C(C)(C)C	3389.3	Standard polar	33892256
9-(trans-4-Hydroxy-2-buten-1-yl)adenine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2CC=CCO)[Si](C)(C)C(C)(C)C	2681.4	Semi standard non polar	33892256
9-(trans-4-Hydroxy-2-buten-1-yl)adenine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2CC=CCO)[Si](C)(C)C(C)(C)C	2866.7	Standard non polar	33892256
9-(trans-4-Hydroxy-2-buten-1-yl)adenine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2CC=CCO)[Si](C)(C)C(C)(C)C	3266.2	Standard polar	33892256
9-(trans-4-Hydroxy-2-buten-1-yl)adenine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC=CCN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	2838.1	Semi standard non polar	33892256
9-(trans-4-Hydroxy-2-buten-1-yl)adenine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC=CCN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3081.9	Standard non polar	33892256
9-(trans-4-Hydroxy-2-buten-1-yl)adenine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC=CCN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3011.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 9-(trans-4-Hydroxy-2-buten-1-yl)adenine GC-MS (Non-derivatized) - 70eV, Positive	splash10-004r-2900000000-9e3a08670ff81beee2cf	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-(trans-4-Hydroxy-2-buten-1-yl)adenine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-(trans-4-Hydroxy-2-buten-1-yl)adenine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-(trans-4-Hydroxy-2-buten-1-yl)adenine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-(trans-4-Hydroxy-2-buten-1-yl)adenine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-(trans-4-Hydroxy-2-buten-1-yl)adenine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(trans-4-Hydroxy-2-buten-1-yl)adenine 10V, Positive-QTOF	splash10-0a4i-0190000000-76e6d94250a3f2dc2fb9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(trans-4-Hydroxy-2-buten-1-yl)adenine 20V, Positive-QTOF	splash10-000i-0920000000-8a03a9db104527537ccb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(trans-4-Hydroxy-2-buten-1-yl)adenine 40V, Positive-QTOF	splash10-066r-2900000000-2b9aded8ce4d1c537f68	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(trans-4-Hydroxy-2-buten-1-yl)adenine 10V, Negative-QTOF	splash10-001i-0900000000-fa92c7f20c19d2f6e535	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(trans-4-Hydroxy-2-buten-1-yl)adenine 20V, Negative-QTOF	splash10-001i-0900000000-7db6090c0238a3d40964	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(trans-4-Hydroxy-2-buten-1-yl)adenine 40V, Negative-QTOF	splash10-053r-2900000000-fddaf6a03e08abd6eb2c	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23349075

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

128656

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 9-(trans-4-Hydroxy-2-buten-1-yl)adenine (HMDB0250028)

MOL for HMDB0250028 (9-(trans-4-Hydroxy-2-buten-1-yl)adenine)

3D MOL for HMDB0250028 (9-(trans-4-Hydroxy-2-buten-1-yl)adenine)

3D SDF for HMDB0250028 (9-(trans-4-Hydroxy-2-buten-1-yl)adenine)

3D-SDF for HMDB0250028 (9-(trans-4-Hydroxy-2-buten-1-yl)adenine)

PDB for HMDB0250028 (9-(trans-4-Hydroxy-2-buten-1-yl)adenine)

3D PDB for HMDB0250028 (9-(trans-4-Hydroxy-2-buten-1-yl)adenine)

SMILES for HMDB0250028 (9-(trans-4-Hydroxy-2-buten-1-yl)adenine)

INCHI for HMDB0250028 (9-(trans-4-Hydroxy-2-buten-1-yl)adenine)

Structure for HMDB0250028 (9-(trans-4-Hydroxy-2-buten-1-yl)adenine)

3D Structure for HMDB0250028 (9-(trans-4-Hydroxy-2-buten-1-yl)adenine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra