PhytoHub: Showing entry for Aspartic acid-betaxanthin

Aspartic acid-betaxanthin

Identification

PhytoHub ID

PHUB000439

Name

Aspartic acid-betaxanthin

Systematic Name

Not Available

Synonyms

Miraxanthin II

CAS Number

5375-63-3

Average Mass

326.261

Monoisotopic Mass

326.075015419

Chemical Formula

C₁₃H₁₄N₂O₈

IUPAC Name

(2S,4E)-4-(2-{[(1S)-1,2-dicarboxyethyl]imino}ethylidene)-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid

InChI Key

YHGOPYILBIAFGW-UIBMYNJFSA-N

InChI Identifier

InChI=1S/C13H14N2O8/c16-10(17)5-7(11(18)19)14-2-1-6-3-8(12(20)21)15-9(4-6)13(22)23/h1-3,7,9,15H,4-5H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23)/b6-1-,14-2?/t7-,9-/m0/s1

SMILES

[H][C@]1(C\C(=C/C=N[C@@H](CC(O)=O)C(O)=O)C=C(N1)C(O)=O)C(O)=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 2.56e-01 g/l
LogS (ALOGPS): -3.11
LogP (ALOGPS): 0.38
Hydrogen Acceptors: 10
Hydrogen Donors: 5
Rotatable Bond Count: 7
Polar Surface Area: 173.58999999999997
Refractivity: 74.3477
Polarizability: 30.087727997059297
Formal Charge: 0
Physiological Charge: -2
pKa (strongest basic): 8.533344274268947
pKa (strongest acidic): 1.4632858317448012
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

KEGG: 08555
ChEBI: 6946
PubChem: 5281201
PeakForestCompound: 000370

Taxonomy as Food Phytochemical

Family: N-containing compounds
Class: Alkaloids
Sub-class: Betalains

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Carboxylic acids and derivatives
Super-class: Organic acids and derivatives
Sub-class: Amino acids, peptides, and analogues
Direct Parent Name: Aspartic acid and derivatives
Alternative Parent Names: ["Amino acids", "Azacyclic compounds", "Carbonyl compounds", "Carboxylic acids", "Dialkylamines", "Enamines", "Hydrocarbon derivatives", "L-alpha-amino acids", "Organic oxides", "Organopnictogen compounds", "Propargyl-type 1,3-dipolar organic compounds", "Shiff bases", "Tetracarboxylic acids and derivatives", "Tetrahydropyridines"]
External Descriptor Annotations: Not Available
Substituent Names: ["Aldimine", "Aliphatic heteromonocyclic compound", "Alpha-amino acid", "Amine", "Amino acid", "Aspartic acid or derivatives", "Azacycle", "Carbonyl group", "Carboxylic acid", "Enamine", "Hydrocarbon derivative", "Hydropyridine", "Imine", "L-alpha-amino acid", "Organic 1,3-dipolar compound", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Propargyl-type 1,3-dipolar organic compound", "Secondary aliphatic amine", "Secondary amine", "Shiff base", "Tetracarboxylic acid or derivatives", "Tetrahydropyridine"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(58.00492882,2.083380267);(59.01275342,1.70632724);(117.0182308,2.08685649);(148.0393004,2.024239931);(150.0549496,3.407952931);(158.0447778,1.78764288);(165.0658474,3.742398022);(168.0291286,1.817801397);(180.0291286,1.303709136);(181.0369532,1.940607464);(182.0447778,3.512891127);(193.0369532,1.794306123);(194.0447778,3.735289723);(195.0526024,2.200999688);(196.060427,4.607024817);(207.0400264,1.382503162);(208.047851,1.336064112);(209.0556756,2.387701335);(210.0635002,1.668781395);(235.0713248,7.466998857);(237.086974,7.859125349);(256.0689776,1.327399004);(266.0533284,1.662136365);(267.061153,3.18223391);(278.0533284,1.985019081);(279.061153,3.12858072);(280.0689776,4.818341309);(281.0768022,7.564745209);(282.0846268,4.726469362);(308.0638917,4.130531882);(309.0717163,7.621941715)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(61.0289544,0.4539929465);(86.02420337,0.5637871737);(99.00821896,1.263050812);(101.023869,0.3462152334);(114.019118,0.3236774916);(116.0347681,0.5255722863);(117.0187836,2.625796679);(132.0296827,1.962522751);(134.0453327,0.4422242622);(150.0555035,0.4439167755);(158.0453327,0.5444103409);(168.0296827,0.7919480941);(170.0453327,0.5995657289);(182.0453327,0.6066674335);(192.0296827,0.5055312235);(194.0453327,2.075003104);(196.0609828,0.3602266067);(211.0718818,0.950480723);(235.0718818,2.572180241);(237.0875319,0.3740711034);(261.0511464,0.3151321175);(263.0667965,10.8728048);(265.0824465,3.23506623);(267.0617111,1.254441368);(279.0617111,0.7130213839);(281.0773611,16.41250635);(283.0930112,0.9457119798);(291.0617111,1.081119977);(291.0617111,6.493759903);(309.0722758,18.7399522);(327.0828404,21.60564268)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(61.0289544,1.063923784);(71.01330434,0.9721490136);(72.0085533,1.839966019);(86.02420337,2.011269488);(117.0187836,0.8814713144);(124.0398534,1.27164676);(132.0296827,1.921562178);(144.0296827,0.8274007929);(150.0555035,9.905956168);(168.0296827,2.11763645);(170.0453327,0.8120303346);(176.0347681,1.118185002);(192.0296827,1.294774292);(194.0453327,18.71996143);(196.0609828,2.337019234);(208.0609828,0.9884842884);(211.0718818,1.35129608);(219.0405817,1.603607598);(221.0562318,5.150673903);(223.0718818,0.8899607616);(235.0718818,7.495925834);(237.0875319,1.194260555);(249.0511464,1.711616706);(263.0667965,7.432994263);(265.0824465,3.012294565);(267.0617111,6.44832708);(281.0773611,9.288813392);(283.0930112,0.8400381671);(291.0617111,1.023703047);(309.0722758,2.788957971);(327.0828404,1.684093527)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(43.01838972,1.964472745);(61.0289544,2.633684161);(71.01330434,8.5216942);(72.0085533,0.7837513337);(73.0289544,1.956310871);(86.02420337,6.783029368);(88.03985343,2.684381095);(98.02420337,3.03431481);(99.00821896,1.158055382);(112.0398534,2.433198391);(117.0187836,2.112185722);(122.0242034,1.086297777);(124.0398534,5.282331127);(132.0296827,2.022499265);(136.0398534,8.178688002);(146.0453327,0.8608831083);(150.0555035,5.552964878);(163.0507525,4.096625217);(168.0296827,1.171940864);(170.0453327,1.311253837);(182.0453327,2.458368033);(192.0296827,0.9327773368);(194.0453327,2.073684973);(208.0609828,2.110123786);(209.0562318,1.041591341);(211.0718818,2.300894349);(235.0718818,20.42467762);(237.0875319,1.161669509);(263.0667965,2.090250834);(265.0824465,0.8242935848);(281.0773611,0.9531064848)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(59.01330434,0.3068148767);(71.01330434,0.1749563362);(86.02420337,1.21118686);(114.019118,1.274348119);(115.0031336,0.6880524357);(117.0187836,0.2656478627);(130.0140326,1.648963465);(132.0296827,3.153271749);(134.0453327,0.5581435791);(136.0398534,0.1814774239);(138.0555035,0.4347080859);(142.0140326,0.129365593);(144.0296827,0.1295644874);(165.0664025,0.2629969359);(180.0296827,0.3597720355);(182.0453327,2.058790397);(192.0296827,0.4747364767);(194.0453327,0.7102151163);(209.0562318,1.777815958);(221.0562318,0.1899635985);(233.0562318,0.2560839052);(235.0718818,2.073681603);(237.0875319,6.166786209);(263.0667965,3.293208973);(265.046061,1.060191217);(279.0617111,3.050445236);(281.0773611,27.96131204);(307.0566257,4.511879556);(308.0406413,0.2212745048);(309.0358902,0.5989379204);(325.0671904,34.81540744)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(44.99765427,0.5848327601);(59.01330434,0.6302733828);(68.99765427,0.4109227812);(71.01330434,0.6102848195);(86.02420337,3.563400719);(114.019118,1.441526937);(115.0031336,0.9990302503);(130.0140326,1.937107763);(132.0296827,2.092721664);(134.0453327,0.5330483672);(136.0398534,1.531067593);(138.0555035,1.678481185);(156.0296827,0.6950618311);(163.0507525,0.7173117539);(164.0347681,0.4471661314);(165.0664025,1.133228885);(180.0296827,0.6983073946);(182.0453327,4.310993138);(192.0296827,1.125625746);(194.0453327,0.6092613267);(209.0562318,4.252847554);(233.0562318,1.828870036);(235.0718818,10.36250547);(237.0875319,11.15921176);(263.0667965,6.038632996);(265.046061,1.177740024);(277.046061,1.40762032);(279.0617111,4.090522881);(281.0773611,21.28551342);(307.0566257,2.495656504);(325.0671904,10.15122461)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00273965,1.406218082);(44.99765427,3.090845766);(59.01330434,10.40978029);(68.99765427,1.690695313);(69.99290324,2.023767845);(71.01330434,2.096972945);(72.0085533,1.547338582);(84.0085533,2.20321623);(86.02420337,18.73292777);(88.03985343,1.462017093);(98.02420337,3.341515299);(100.0398534,1.194846321);(112.0034679,1.502545282);(114.019118,6.832241096);(115.0031336,1.436279927);(130.0140326,3.586965652);(132.0296827,3.736095696);(136.0398534,2.346445554);(138.0555035,1.209721861);(148.0398534,1.337139185);(150.0555035,1.429519688);(163.0507525,1.979933788);(165.0664025,2.244559311);(182.0453327,1.712120901);(192.0296827,1.726280963);(194.0453327,1.587874405);(209.0562318,3.539062829);(235.0718818,6.265815167);(237.0875319,4.129127147);(263.0667965,2.666043448);(281.0773611,1.532086557)

Food Sources

No food source information available

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

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Showing entry for Aspartic acid-betaxanthin