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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-04-06 16:20:06 UTC

Update Date

2023-02-21 17:17:41 UTC

HMDB ID

HMDB0012153

Secondary Accession Numbers

HMDB12153

Metabolite Identification

Common Name

3,4-Dihydroxybenzylamine

Description

3,4-Dihydroxybenzylamine is an alternative substrates for dopamine that is a member of the catecholamine family in the brain, and is a precursor to epinephrine and norepinephrine. Catecholamines contain a catechol group, and are derived from the amino acid and tyrosine. They are produced mainly by the chromaffin cells of the adrenal medulla and the postganglionic fibers of the sympathetic nervous system. Catecholamine synthesis is inhibited by alpha-Methyltyrosine, by inhibiting tyrosine-3 monooxygenase.Wikipedia.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-(Aminomethyl)-1,2-benzenediol	HMDB
4-(Aminomethyl)pyrocatechol hydrobromide	HMDB
3,4-Dihydroxybenzylamine hydrobromide	MeSH, HMDB
3,4-Dihydroxybenzylamine hydrochloride	MeSH, HMDB
3,4-Dihydroxybenzylamine	MeSH

Chemical Formula

C₇H₉NO₂

Average Molecular Weight

139.1519

Monoisotopic Molecular Weight

139.063328537

IUPAC Name

4-(aminomethyl)benzene-1,2-diol

Traditional Name

3,4-dihydroxybenzylamine

CAS Registry Number

37491-68-2

SMILES

NCC1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C7H9NO2/c8-4-5-1-2-6(9)7(10)3-5/h1-3,9-10H,4,8H2

InChI Key

YFMPSMITLLBENU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Benzylamine
Catechol
Phenylmethylamine
Aralkylamine
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Amine
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0012153)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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
Water Solubility	38.4 g/L	ALOGPS
logP	-0.94	ALOGPS
logP	-0.066	ChemAxon
logS	-0.56	ALOGPS
pKa (Strongest Acidic)	9.61	ChemAxon
pKa (Strongest Basic)	8.78	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	66.48 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	38.49 m³·mol⁻¹	ChemAxon
Polarizability	14.19 Å³	ChemAxon
Number of Rings	1	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
DarkChem	[M+H]+	128.77	31661259
DarkChem	[M-H]-	126.233	31661259
DeepCCS	[M+H]+	127.134	30932474
DeepCCS	[M-H]-	123.301	30932474
DeepCCS	[M-2H]-	160.557	30932474
DeepCCS	[M+Na]+	136.097	30932474
AllCCS	[M+H]+	130.4	32859911
AllCCS	[M+H-H2O]+	125.7	32859911
AllCCS	[M+NH4]+	134.7	32859911
AllCCS	[M+Na]+	135.9	32859911
AllCCS	[M-H]-	127.3	32859911
AllCCS	[M+Na-2H]-	129.0	32859911
AllCCS	[M+HCOO]-	131.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	1.49 minutes	32390414
Predicted by Siyang on May 30, 2022	8.757 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.06 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	312.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	454.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	298.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	64.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	177.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	39.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	267.0 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	226.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	790.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	563.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	36.5 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	633.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	177.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	193.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	690.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	534.0 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	353.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dihydroxybenzylamine	NCC1=CC=C(O)C(O)=C1	2458.6	Standard polar	33892256
3,4-Dihydroxybenzylamine	NCC1=CC=C(O)C(O)=C1	1596.5	Standard non polar	33892256
3,4-Dihydroxybenzylamine	NCC1=CC=C(O)C(O)=C1	1609.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dihydroxybenzylamine,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CN)C=C1O	1541.5	Semi standard non polar	33892256
3,4-Dihydroxybenzylamine,1TMS,isomer #2	C[Si](C)(C)OC1=CC(CN)=CC=C1O	1532.7	Semi standard non polar	33892256
3,4-Dihydroxybenzylamine,1TMS,isomer #3	C[Si](C)(C)NCC1=CC=C(O)C(O)=C1	1823.4	Semi standard non polar	33892256
3,4-Dihydroxybenzylamine,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CN)C=C1O[Si](C)(C)C	1597.0	Semi standard non polar	33892256
3,4-Dihydroxybenzylamine,2TMS,isomer #2	C[Si](C)(C)NCC1=CC=C(O[Si](C)(C)C)C(O)=C1	1725.9	Semi standard non polar	33892256
3,4-Dihydroxybenzylamine,2TMS,isomer #3	C[Si](C)(C)NCC1=CC=C(O)C(O[Si](C)(C)C)=C1	1722.2	Semi standard non polar	33892256
3,4-Dihydroxybenzylamine,2TMS,isomer #4	C[Si](C)(C)N(CC1=CC=C(O)C(O)=C1)[Si](C)(C)C	1942.4	Semi standard non polar	33892256
3,4-Dihydroxybenzylamine,3TMS,isomer #1	C[Si](C)(C)NCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	1772.0	Semi standard non polar	33892256
3,4-Dihydroxybenzylamine,3TMS,isomer #1	C[Si](C)(C)NCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	1759.8	Standard non polar	33892256
3,4-Dihydroxybenzylamine,3TMS,isomer #1	C[Si](C)(C)NCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	1777.6	Standard polar	33892256
3,4-Dihydroxybenzylamine,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CN([Si](C)(C)C)[Si](C)(C)C)C=C1O	1913.5	Semi standard non polar	33892256
3,4-Dihydroxybenzylamine,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CN([Si](C)(C)C)[Si](C)(C)C)C=C1O	1920.6	Standard non polar	33892256
3,4-Dihydroxybenzylamine,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CN([Si](C)(C)C)[Si](C)(C)C)C=C1O	1864.7	Standard polar	33892256
3,4-Dihydroxybenzylamine,3TMS,isomer #3	C[Si](C)(C)OC1=CC(CN([Si](C)(C)C)[Si](C)(C)C)=CC=C1O	1898.1	Semi standard non polar	33892256
3,4-Dihydroxybenzylamine,3TMS,isomer #3	C[Si](C)(C)OC1=CC(CN([Si](C)(C)C)[Si](C)(C)C)=CC=C1O	1924.5	Standard non polar	33892256
3,4-Dihydroxybenzylamine,3TMS,isomer #3	C[Si](C)(C)OC1=CC(CN([Si](C)(C)C)[Si](C)(C)C)=CC=C1O	1894.2	Standard polar	33892256
3,4-Dihydroxybenzylamine,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CN([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	1962.0	Semi standard non polar	33892256
3,4-Dihydroxybenzylamine,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CN([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	1887.0	Standard non polar	33892256
3,4-Dihydroxybenzylamine,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CN([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	1744.2	Standard polar	33892256
3,4-Dihydroxybenzylamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CN)C=C1O	1825.1	Semi standard non polar	33892256
3,4-Dihydroxybenzylamine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(CN)=CC=C1O	1807.8	Semi standard non polar	33892256
3,4-Dihydroxybenzylamine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCC1=CC=C(O)C(O)=C1	2028.5	Semi standard non polar	33892256
3,4-Dihydroxybenzylamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CN)C=C1O[Si](C)(C)C(C)(C)C	2125.2	Semi standard non polar	33892256
3,4-Dihydroxybenzylamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	2225.5	Semi standard non polar	33892256
3,4-Dihydroxybenzylamine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	2193.5	Semi standard non polar	33892256
3,4-Dihydroxybenzylamine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C	2359.8	Semi standard non polar	33892256
3,4-Dihydroxybenzylamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	2456.4	Semi standard non polar	33892256
3,4-Dihydroxybenzylamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	2409.5	Standard non polar	33892256
3,4-Dihydroxybenzylamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	2202.1	Standard polar	33892256
3,4-Dihydroxybenzylamine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O	2599.4	Semi standard non polar	33892256
3,4-Dihydroxybenzylamine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O	2534.5	Standard non polar	33892256
3,4-Dihydroxybenzylamine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O	2223.0	Standard polar	33892256
3,4-Dihydroxybenzylamine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	2583.5	Semi standard non polar	33892256
3,4-Dihydroxybenzylamine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	2556.7	Standard non polar	33892256
3,4-Dihydroxybenzylamine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	2240.9	Standard polar	33892256
3,4-Dihydroxybenzylamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2843.3	Semi standard non polar	33892256
3,4-Dihydroxybenzylamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2644.6	Standard non polar	33892256
3,4-Dihydroxybenzylamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2231.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 3,4-Dihydroxybenzylamine GC-MS (Non-derivatized)	splash10-0v4i-1895000000-17fe3f72ca5626566a5b	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3,4-Dihydroxybenzylamine GC-MS (4 TMS)	splash10-00di-1943200000-7e877068d51120c0bc8a	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3,4-Dihydroxybenzylamine GC-MS (Non-derivatized)	splash10-0v4i-1895000000-17fe3f72ca5626566a5b	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3,4-Dihydroxybenzylamine GC-MS (Non-derivatized)	splash10-00di-1943200000-7e877068d51120c0bc8a	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxybenzylamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-2900000000-d832e8a8aed3df2e3f0d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxybenzylamine GC-MS (2 TMS) - 70eV, Positive	splash10-00xr-9570000000-a4c90864a7bd7b5594c4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxybenzylamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - 3,4-Dihydroxybenzylamine 10V, Positive-QTOF	splash10-006x-0900000000-6ba4530eaf146a3cb2de	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxybenzylamine 20V, Positive-QTOF	splash10-00di-2900000000-353cda34c3fb2af030d0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxybenzylamine 40V, Positive-QTOF	splash10-0gi1-9200000000-f84c60dd7e155912a06e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxybenzylamine 10V, Negative-QTOF	splash10-000i-0900000000-9691fe2b85b62d0ab599	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxybenzylamine 20V, Negative-QTOF	splash10-000i-1900000000-0a540f4ed71782ecb27b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxybenzylamine 40V, Negative-QTOF	splash10-0a4l-9600000000-8c1cb6610b7d7d7d274f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxybenzylamine 10V, Positive-QTOF	splash10-00di-1900000000-b74182e9a1455bf5aeee	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxybenzylamine 20V, Positive-QTOF	splash10-00di-3900000000-a3272e9d97e12a96017b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxybenzylamine 40V, Positive-QTOF	splash10-0gb9-9000000000-c74c6629e19a8fa3656f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxybenzylamine 10V, Negative-QTOF	splash10-000i-0900000000-bcdad9cc7013b3dbe2ed	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxybenzylamine 20V, Negative-QTOF	splash10-000i-1900000000-aeaf19f22da0179f796f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxybenzylamine 40V, Negative-QTOF	splash10-00kf-9100000000-55d3a3ea77162b4a9ee5	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB028810

KNApSAcK ID

Not Available

Chemspider ID

82729

KEGG Compound ID

Not Available

BioCyc ID

CPD-7667

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91623

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

Not Available

Showing metabocard for 3,4-Dihydroxybenzylamine (HMDB0012153)

MOL for HMDB0012153 (3,4-Dihydroxybenzylamine)

3D MOL for HMDB0012153 (3,4-Dihydroxybenzylamine)

3D SDF for HMDB0012153 (3,4-Dihydroxybenzylamine)

3D-SDF for HMDB0012153 (3,4-Dihydroxybenzylamine)

PDB for HMDB0012153 (3,4-Dihydroxybenzylamine)

3D PDB for HMDB0012153 (3,4-Dihydroxybenzylamine)

SMILES for HMDB0012153 (3,4-Dihydroxybenzylamine)

INCHI for HMDB0012153 (3,4-Dihydroxybenzylamine)

Structure for HMDB0012153 (3,4-Dihydroxybenzylamine)

3D Structure for HMDB0012153 (3,4-Dihydroxybenzylamine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra