PhytoHub: Showing entry for Noradrenaline (L-)

Noradrenaline (L-)

Identification

PhytoHub ID

PHUB000779

Name

Noradrenaline (L-)

Systematic Name

Not Available

Synonyms

Norepinephrine (L-)

CAS Number

Not Available

Average Mass

169.18

Monoisotopic Mass

169.073893218

Chemical Formula

C₈H₁₁NO₃

IUPAC Name

4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol

InChI Key

SFLSHLFXELFNJZ-QMMMGPOBSA-N

InChI Identifier

InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1

SMILES

NC[C@H](O)C1=CC(O)=C(O)C=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.25e+01 g/l
LogS (ALOGPS): -1.13
LogP (ALOGPS): -1.40
Hydrogen Acceptors: 4
Hydrogen Donors: 4
Rotatable Bond Count: 2
Polar Surface Area: 86.71000000000001
Refractivity: 44.45570000000001
Polarizability: 17.084208342314316
Formal Charge: 0
Physiological Charge: 1
pKa (strongest basic): 8.84847263942599
pKa (strongest acidic): 9.500884650011601
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

PubChem: 439260
ChEBI: 18357
Chemistry Dashboard: DTXSID5023378
MetaboLights: MTBLC18357
PeakForestCompound: 000604

Taxonomy as Food Phytochemical

Family: N-containing compounds
Class: Amines
Sub-class: Not Available

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

LC-MS/MS	LC-ESI-UNKNOWN	Positive	medium	View Spectrum	(54.8,0.01201201);(64.7,0.01401401);(68.7,0.01701702);(70.5,0.00600601);(77.0,0.07007007);(78.9,0.1981982);(80.0,0.01401401);(80.9,0.03103103);(81.3,0.02302302);(83.3,0.05105105);(89.2,0.01701702);(90.9,0.03403403);(92.1,0.01101101);(93.0,0.11811812);(95.0,0.06506507);(96.2,0.13213213);(97.3,0.07607608);(99.8,0.01401401);(105.8,0.17017017);(106.9,1.0);(109.3,0.12512513);(110.3,0.02602603);(111.3,0.01501502);(116.3,0.01101101);(116.8,0.01901902);(123.0,0.01501502);(124.9,0.01101101);(134.2,0.16616617);(135.1,0.13913914);(136.1,0.36236236);(152.2,0.03603604);(153.0,0.09109109)
LC-MS/MS	LC-ESI-UNKNOWN	Positive	high	View Spectrum	(55.4,0.08308308);(64.9,0.05105105);(66.8,0.03803804);(67.5,0.03203203);(68.8,0.05705706);(77.1,1.0);(79.3,0.9049049);(79.8,0.16516517);(80.9,0.27427427);(89.1,0.08308308);(91.3,0.10810811);(93.0,0.23523524);(95.1,0.26126126);(96.3,0.24224224);(100.0,0.05705706);(104.8,0.04504505);(106.0,0.21621622);(107.1,1.0);(109.2,0.08908909);(109.7,0.11511512);(117.5,0.01301301);(122.8,0.11511512);(124.9,0.01901902);(133.3,0.01901902);(134.4,0.03203203);(136.1,0.63663664)
LC-MS/MS	LC-ESI-UNKNOWN	Positive	low	View Spectrum	(78.3,0.06206206);(79.2,0.003003);(91.2,0.00700701);(93.1,0.00700701);(95.1,0.01601602);(102.4,0.003003);(105.9,0.00600601);(106.8,0.01101101);(108.0,0.00500501);(108.9,0.00600601);(109.9,0.003003);(120.6,0.004004);(131.5,0.00800801);(134.9,0.04904905);(138.0,0.00800801);(152.2,1.0);(153.3,0.89089089);(170.3,0.33533534);(171.7,0.002002)
LC-MS/MS	LC-ESI-UNKNOWN	Positive	medium	View Spectrum	(59.2,0.00900901);(69.0,0.02302302);(69.4,0.004004);(70.9,0.01301301);(72.7,0.01301301);(79.1,0.02302302);(83.0,0.06206206);(91.0,0.01301301);(92.3,0.01301301);(93.0,0.05805806);(95.1,0.05605606);(96.0,0.06906907);(97.1,0.09209209);(106.1,0.11311311);(107.2,0.51651652);(109.3,0.16116116);(109.9,0.01101101);(111.2,0.02802803);(116.6,0.01101101);(120.5,0.02602603);(125.1,0.02402402);(126.0,0.03003003);(134.2,0.11611612);(135.1,0.76176176);(135.7,0.15415415);(152.3,0.8968969);(153.1,1.0);(170.1,0.17317317)
LC-MS/MS	LC-ESI-UNKNOWN	Positive	high	View Spectrum	(63.0,0.05805806);(66.9,0.06406406);(68.3,0.07107107);(68.8,0.05205205);(77.0,1.0);(79.0,0.36136136);(80.8,0.05205205);(82.4,0.01901902);(89.1,0.09009009);(89.5,0.01301301);(91.1,0.06406406);(93.2,0.07707708);(95.0,0.12912913);(106.0,0.07107107);(107.1,0.12912913);(110.1,0.07107107);(136.0,0.07107107)
LC-MS/MS	LC-ESI-Q	Positive	low	View Spectrum	(78.3,0.062);(95.1,0.016);(106.8,0.011);(134.9,0.049);(152.2,1.0);(153.3,0.891);(170.3,0.335)
LC-MS/MS	LC-ESI-Q	Positive	medium	View Spectrum	(69.0,0.023);(70.9,0.013);(72.7,0.013);(79.1,0.023);(83.0,0.062);(91.0,0.013);(92.3,0.013);(93.0,0.058);(95.1,0.056);(96.0,0.07);(97.1,0.092);(106.1,0.113);(107.2,0.517);(109.3,0.162);(109.9,0.011);(111.2,0.028);(116.6,0.011);(120.5,0.026);(125.1,0.024);(126.0,0.03);(134.2,0.117);(135.1,0.761);(135.7,0.154);(152.3,0.897);(153.1,1.0);(170.1,0.173)
LC-MS/MS	LC-ESI-Q	Positive	medium	View Spectrum	(54.8,0.012);(64.7,0.014);(68.7,0.017);(77.0,0.07);(78.9,0.198);(80.0,0.014);(80.9,0.031);(81.3,0.023);(83.3,0.051);(89.2,0.017);(90.9,0.034);(92.1,0.011);(93.0,0.118);(95.0,0.065);(96.2,0.132);(97.3,0.076);(99.8,0.014);(105.8,0.171);(106.9,1.0);(109.3,0.126);(110.3,0.026);(111.3,0.016);(116.3,0.011);(116.8,0.019);(123.0,0.016);(124.9,0.011);(134.2,0.166);(135.1,0.14);(136.1,0.363);(152.2,0.036);(153.0,0.091)
LC-MS/MS	LC-ESI-Q	Positive	high	View Spectrum	(55.4,0.083);(64.9,0.051);(66.8,0.038);(67.5,0.032);(68.8,0.057);(77.1,1.0);(79.3,0.904);(79.8,0.166);(80.9,0.274);(89.1,0.083);(91.3,0.108);(93.0,0.236);(95.1,0.261);(96.3,0.242);(100.0,0.057);(104.8,0.045);(106.0,0.217);(107.1,1.0);(109.2,0.089);(109.7,0.115);(117.5,0.013);(122.8,0.115);(124.9,0.019);(133.3,0.019);(134.4,0.032);(136.1,0.637)
LC-MS/MS	LC-ESI-Q	Positive	high	View Spectrum	(63.0,0.058);(66.9,0.065);(68.3,0.071);(68.8,0.052);(77.0,1.0);(79.0,0.361);(80.8,0.052);(82.4,0.019);(89.1,0.09);(89.5,0.013);(91.1,0.065);(93.2,0.077);(95.0,0.129);(106.0,0.071);(107.1,0.129);(110.1,0.071);(136.0,0.071)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(90.948,0.263);(105.9354,0.2879);(107.0486,0.382);(107.9562,0.3551);(134.0541,0.3877);(135.0471,0.4645);(137.9617,0.2553);(152.0734,1.0)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(55.9343,0.2192);(57.9417,0.1905);(59.9303,0.141);(77.0386,0.1608);(79.0545,0.1894);(81.0328,0.1311);(102.9984,0.2885);(106.0672,0.1608);(107.0476,1.0);(109.0259,0.2081);(123.0457,0.2214)
LC-MS/MS	LC-ESI-QTOF	Positive	high	View Spectrum	(56.0484,0.1957);(57.947,0.341);(63.02,0.1743);(77.0375,1.0);(89.037,0.1636)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(57.06921,0.01369509);(58.06443,0.01269427);(58.07217,0.01269427);(65.0378,0.10483428);(67.05332,0.01028585);(77.03815,1.0);(79.05403,0.46702782);(81.03286,0.15175014);(106.06474,0.11772872);(107.04905,0.33267258);(108.05205,0.02279287);(109.02805,0.01876376);(116.04968,0.01370801);(134.06013,0.0397035);(152.07072,0.1938879);(153.07446,0.01726576)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(72.04297,0.10612992);(88.08759,0.14821592);(107.0514,0.4126258);(135.0415,0.56770357);(152.0717,1.0);(170.1671,0.31290027)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(55.05666,0.46651909);(72.04297,0.28168235);(79.05408,0.26618705);(88.08759,0.17487548);(96.959,0.31820697);(107.0514,1.0);(134.0599,0.20365246);(170.1671,0.1128943)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(55.93148,0.25758755);(79.05408,0.71206226);(107.0478,1.0);(134.0599,0.2459144)
LC-MS/MS	LC-ESI-QTOF	Positive	high	View Spectrum	(55.0541,0.53096729);(72.04297,0.3368128);(77.04021,1.0);(79.05408,0.28322895);(81.03175,0.18858733)

Food Sources

	Name	Group
	Banana	Fruit, Tropical fruits	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

Back

Showing entry for Noradrenaline (L-)