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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:19:18 UTC

Update Date

2021-09-26 22:56:56 UTC

HMDB ID

HMDB0247315

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol

Description

(1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol, also known as 1-(4'-nitrophenyl)-2-aminopropane-1,3-diol, mononitrate or 1-(4-nitrophenyl)-1,3-dihydroxypropylamine, belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group. Based on a literature review very few articles have been published on (1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (1r,2r)-2-amino-1-(4-nitrophenyl)propane-1,3-diol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol 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


  Mrv1533004251505142D          

 15 15  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  CHG  2  13   1  15  -1
M  END
> <DATABASE_ID>
HMDB0247315

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CO)C(O)C1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2O4/c10-8(5-12)9(13)6-1-3-7(4-2-6)11(14)15/h1-4,8-9,12-13H,5,10H2

> <INCHI_KEY>
OCYJXSUPZMNXEN-UHFFFAOYSA-N

> <FORMULA>
C9H12N2O4

> <MOLECULAR_WEIGHT>
212.205

> <EXACT_MASS>
212.079706874

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.47436919326184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-1-(4-nitrophenyl)propane-1,3-diol

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-0.2216714426666666

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.148967350740769

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.587291475451543

> <JCHEM_PKA_STRONGEST_BASIC>
8.745632192959848

> <JCHEM_POLAR_SURFACE_AREA>
109.62

> <JCHEM_REFRACTIVITY>
52.77690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-1-(4-nitrophenyl)propane-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  N   UNK     0      -1.334   3.850   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+1
HETATM   14  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0247315
HETATM    1  N1  UNL     1      -1.581  -1.653  -1.049  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.134  -0.352  -0.807  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.737  -0.284   0.587  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.797  -0.543   1.583  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.155   0.762  -1.079  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.671   2.022  -0.850  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.191   0.545  -0.546  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.605   1.002   0.707  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.875   0.774   1.176  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.811   0.080   0.432  1.00  0.00           C  
HETATM   11  N2  UNL     1       4.113  -0.144   0.932  1.00  0.00           N1+
HETATM   12  O3  UNL     1       4.417   0.286   2.048  1.00  0.00           O  
HETATM   13  O4  UNL     1       5.020  -0.827   0.189  1.00  0.00           O1-
HETATM   14  C8  UNL     1       2.426  -0.382  -0.811  1.00  0.00           C  
HETATM   15  C9  UNL     1       1.161  -0.143  -1.253  1.00  0.00           C  
HETATM   16  H1  UNL     1      -0.687  -1.807  -0.531  1.00  0.00           H  
HETATM   17  H2  UNL     1      -2.307  -2.355  -0.766  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.023  -0.281  -1.509  1.00  0.00           H  
HETATM   19  H4  UNL     1      -3.235   0.701   0.734  1.00  0.00           H  
HETATM   20  H5  UNL     1      -3.539  -1.036   0.718  1.00  0.00           H  
HETATM   21  H6  UNL     1      -2.334  -0.726   2.408  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.023   0.740  -2.214  1.00  0.00           H  
HETATM   23  H8  UNL     1      -1.539   2.373   0.042  1.00  0.00           H  
HETATM   24  H9  UNL     1      -0.062   1.544   1.325  1.00  0.00           H  
HETATM   25  H10 UNL     1       2.163   1.142   2.153  1.00  0.00           H  
HETATM   26  H11 UNL     1       3.177  -0.926  -1.382  1.00  0.00           H  
HETATM   27  H12 UNL     1       0.865  -0.513  -2.237  1.00  0.00           H  
CONECT    1    2   16   17
CONECT    2    3    5   18
CONECT    3    4   19   20
CONECT    4   21
CONECT    5    6    7   22
CONECT    6   23
CONECT    7    8    8   15
CONECT    8    9   24
CONECT    9   10   10   25
CONECT   10   11   14
CONECT   11   12   12   13
CONECT   14   15   15   26
CONECT   15   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-(4'-Nitrophenyl)-2-aminopropane-1,3-diol, (R-(r,s))-isomer	HMDB
1-(4-Nitrophenyl)-1,3-dihydroxypropylamine	HMDB
Chloramphenicol base	HMDB
1-(4'-Nitrophenyl)-2-aminopropane-1,3-diol, (r,s)-(+-)-isomer	HMDB
1-(4'-Nitrophenyl)-2-aminopropane-1,3-diol, (S)-hydroxybutanedioate (2:1) (S-(r,r))-isomer	HMDB
1-(4'-Nitrophenyl)-2-aminopropane-1,3-diol, (S-(r,r))-isomer	HMDB
1-(4'-Nitrophenyl)-2-aminopropane-1,3-diol, mono-L-(+)-tartrate(R-(r,r))-isomer	HMDB
1-(4'-Nitrophenyl)-2-aminopropane-1,3-diol, mono-hydrochloride, (1R,2R)-isomer	HMDB
1-(4'-Nitrophenyl)-2-aminopropane-1,3-diol, mononitrate	HMDB
1-(4'-Nitrophenyl)-2-aminopropane-1,3-diol, sulfate(S-(r,r))-isomer	HMDB
1-(4'-Nitrophenyl)-2-aminopropane-1,3-diol, (r,r)-(+-)-isomer	HMDB
1-(4'-Nitrophenyl)-2-aminopropane-1,3-diol, (R-(r,r))-isomer	HMDB
1-(4'-Nitrophenyl)-2-aminopropane-1,3-diol, L-(+)-tartrate(S-(r,r))-isomer	HMDB
Para-nitrophenylserinal	HMDB
1-(4'-Nitrophenyl)-2-aminopropane-1,3-diol	HMDB
1-(4'-Nitrophenyl)-2-aminopropane-1,3-diol mono-hydrochloride, (S-(r,r))-isomer	HMDB
1-(4'-Nitrophenyl)-2-aminopropane-1,3-diol, mono-HCL(r,r)-(+-)-isomer	HMDB
2-Amino-1-nitrophenylpropane-1,3-diol	HMDB

Chemical Formula

C₉H₁₂N₂O₄

Average Molecular Weight

212.205

Monoisotopic Molecular Weight

212.079706874

IUPAC Name

2-amino-1-(4-nitrophenyl)propane-1,3-diol

Traditional Name

2-amino-1-(4-nitrophenyl)propane-1,3-diol

CAS Registry Number

Not Available

SMILES

NC(CO)C(O)C1=CC=C(C=C1)[N+]([O-])=O

InChI Identifier

InChI=1S/C9H12N2O4/c10-8(5-12)9(13)6-1-3-7(4-2-6)11(14)15/h1-4,8-9,12-13H,5,10H2

InChI Key

OCYJXSUPZMNXEN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Nitrobenzenes

Direct Parent

Nitrobenzenes

Alternative Parents

Substituents

Nitrobenzene
Nitroaromatic compound
Aralkylamine
1,2-aminoalcohol
C-nitro compound
Secondary alcohol
Organic nitro compound
Organic oxoazanium
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organopnictogen compound
Organic zwitterion
Aromatic alcohol
Amine
Primary amine
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	-0.48	ALOGPS
logP	-0.22	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	13.59	ChemAxon
pKa (Strongest Basic)	8.75	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	109.62 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	52.78 m³·mol⁻¹	ChemAxon
Polarizability	20.47 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	145.354	30932474
DeepCCS	[M-H]-	142.063	30932474
DeepCCS	[M-2H]-	177.177	30932474
DeepCCS	[M+Na]+	153.468	30932474
AllCCS	[M+H]+	147.7	32859911
AllCCS	[M+H-H2O]+	143.8	32859911
AllCCS	[M+NH4]+	151.3	32859911
AllCCS	[M+Na]+	152.4	32859911
AllCCS	[M-H]-	145.4	32859911
AllCCS	[M+Na-2H]-	145.9	32859911
AllCCS	[M+HCOO]-	146.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.0615 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.92 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	469.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	281.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	73.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	177.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	49.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	271.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	271.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	763.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	660.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	43.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	621.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	181.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	213.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	626.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	510.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	289.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol	NC(CO)C(O)C1=CC=C(C=C1)[N+]([O-])=O	3051.3	Standard polar	33892256
(1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol	NC(CO)C(O)C1=CC=C(C=C1)[N+]([O-])=O	2098.1	Standard non polar	33892256
(1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol	NC(CO)C(O)C1=CC=C(C=C1)[N+]([O-])=O	2156.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol,3TMS,isomer #1	C[Si](C)(C)NC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	2060.0	Semi standard non polar	33892256
(1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol,3TMS,isomer #1	C[Si](C)(C)NC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	2130.1	Standard non polar	33892256
(1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol,3TMS,isomer #1	C[Si](C)(C)NC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	2396.6	Standard polar	33892256
(1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol,3TMS,isomer #2	C[Si](C)(C)OCC(C(O)C1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C)[Si](C)(C)C	2296.7	Semi standard non polar	33892256
(1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol,3TMS,isomer #2	C[Si](C)(C)OCC(C(O)C1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C)[Si](C)(C)C	2250.2	Standard non polar	33892256
(1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol,3TMS,isomer #2	C[Si](C)(C)OCC(C(O)C1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C)[Si](C)(C)C	2600.9	Standard polar	33892256
(1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol,3TMS,isomer #3	C[Si](C)(C)OC(C1=CC=C([N+](=O)[O-])C=C1)C(CO)N([Si](C)(C)C)[Si](C)(C)C	2294.2	Semi standard non polar	33892256
(1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol,3TMS,isomer #3	C[Si](C)(C)OC(C1=CC=C([N+](=O)[O-])C=C1)C(CO)N([Si](C)(C)C)[Si](C)(C)C	2171.5	Standard non polar	33892256
(1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol,3TMS,isomer #3	C[Si](C)(C)OC(C1=CC=C([N+](=O)[O-])C=C1)C(CO)N([Si](C)(C)C)[Si](C)(C)C	2542.1	Standard polar	33892256
(1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol,4TMS,isomer #1	C[Si](C)(C)OCC(C(O[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C)[Si](C)(C)C	2247.7	Semi standard non polar	33892256
(1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol,4TMS,isomer #1	C[Si](C)(C)OCC(C(O[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C)[Si](C)(C)C	2267.2	Standard non polar	33892256
(1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol,4TMS,isomer #1	C[Si](C)(C)OCC(C(O[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C)[Si](C)(C)C	2314.7	Standard polar	33892256
(1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	2826.3	Semi standard non polar	33892256
(1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	2771.4	Standard non polar	33892256
(1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	2687.8	Standard polar	33892256
(1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(C(O)C1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3032.8	Semi standard non polar	33892256
(1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(C(O)C1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2888.7	Standard non polar	33892256
(1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(C(O)C1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2797.8	Standard polar	33892256
(1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(C1=CC=C([N+](=O)[O-])C=C1)C(CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2998.0	Semi standard non polar	33892256
(1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(C1=CC=C([N+](=O)[O-])C=C1)C(CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2818.1	Standard non polar	33892256
(1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(C1=CC=C([N+](=O)[O-])C=C1)C(CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2747.6	Standard polar	33892256
(1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(C(O[Si](C)(C)C(C)(C)C)C1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3198.1	Semi standard non polar	33892256
(1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(C(O[Si](C)(C)C(C)(C)C)C1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3060.5	Standard non polar	33892256
(1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(C(O[Si](C)(C)C(C)(C)C)C1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2679.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-6900000000-1284aed11169dbf55186	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

83721

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

92743

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 (1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol (HMDB0247315)

MOL for HMDB0247315 ((1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol)

3D MOL for HMDB0247315 ((1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol)

3D SDF for HMDB0247315 ((1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol)

3D-SDF for HMDB0247315 ((1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol)

PDB for HMDB0247315 ((1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol)

3D PDB for HMDB0247315 ((1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol)

SMILES for HMDB0247315 ((1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol)

INCHI for HMDB0247315 ((1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol)

Structure for HMDB0247315 ((1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol)

3D Structure for HMDB0247315 ((1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra