precursor

Showing entry for Rubrofusarin

Identification

PhytoHub ID
PHUB001705
Name
Rubrofusarin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
272.256
Monoisotopic Mass
272.068473486
Chemical Formula
C15H12O5
IUPAC Name
5,6-dihydroxy-8-methoxy-2-methylbenzo[g]chromen-4-one
InChI Key
FPNKCZKRICBAKG-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C15H12O5/c1-7-3-10(16)14-12(20-7)5-8-4-9(19-2)6-11(17)13(8)15(14)18/h3-6,17-18H,1-2H3
SMILES
COC1=CC(O)=C2C(O)=C3C(=O)C=C(C)OC3=CC2=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.46e-01 g/l
LogS (ALOGPS)
-3.27
LogP (ALOGPS)
2.90
Hydrogen Acceptors
5
Hydrogen Donors
2
Rotatable Bond Count
1
Polar Surface Area
75.99000000000001
Refractivity
73.98240000000001
Polarizability
27.531778043783294
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.7206571568671425
pKa (strongest acidic)
6.824094816742412
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Miscellaneous phytochemicals
Class
Miscellaneous phytochemicals
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Naphthopyrans
Super-class
Organoheterocyclic compounds
Sub-class
Naphthopyranones
Direct Parent Name
Naphthopyranones
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Chromones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Naphthols and derivatives", "Organic oxides", "Oxacyclic compounds", "Pyranones and derivatives", "Vinylogous acids"]
External Descriptor Annotations
["Naphthopyrones", "aromatic ether", "benzochromenone", "phenols", "polyketide"]
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "1-naphthol", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Ether", "Heteroaromatic compound", "Hydrocarbon derivative", "Naphthalene", "Naphthopyranone", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Oxacycle", "Pyran", "Pyranone", "Vinylogous acid"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(39.02292522,1.087300714);(108.020578,0.9912096548);(122.0362272,1.692112942);(148.0154921,2.205143485);(149.0233167,1.818078427);(162.0311413,0.8351535038);(188.0467905,2.736944753);(189.0546151,1.391354794);(214.0260554,3.051640718);(215.03388,1.837205005);(216.0417046,1.004041905);(228.0417046,0.9891527444);(230.0209695,0.9230358399);(230.0573538,2.479231247);(231.0651784,1.22228073);(232.0366187,0.9763703002);(240.0417046,1.199393894);(241.0495292,1.558588694);(242.0573538,2.233403341);(243.0651784,0.8776626324);(244.073003,5.633278941);(245.0763994,0.9014075372);(246.0522679,0.8541694625);(254.0573538,3.000993608);(255.0651784,3.33971292);(256.0366187,2.867967267);(257.0444433,5.888778516);(258.0478335,0.9418486055);(271.0600925,1.639632643);(272.0679171,8.094942358);(273.0713126,1.388958846)
LC-MS/MSLC-ESI-ITFTPositivehighView Spectrum(185.0597,0.03603604);(187.039,0.03503504);(199.0754,0.03103103);(212.0468,0.08608609);(225.0546,0.04104104);(227.0703,0.24724725);(229.0495,0.05205205);(230.0574,1.0);(240.0417,0.04904905);(255.0652,0.11711712);(258.0523,0.28328328);(273.0757,0.66866867)
LC-MS/MSLC-ESI-ITFTPositivehighView Spectrum(227.0703,0.03803804);(230.0574,0.09009009);(255.0652,0.03803804);(258.0523,0.0990991);(273.0757,1.0)
LC-MS/MSLC-ESI-ITFTPositivehighView Spectrum(199.0756,0.001001);(213.0548,0.001001);(225.0544,0.00600601);(227.07,0.02802803);(230.0572,0.06006006);(240.0415,0.002002);(241.0502,0.001001);(242.0569,0.001001);(255.0649,0.03903904);(258.0519,0.09109109);(273.0753,1.0)
LC-MS/MSLC-ESI-ITFTPositivehighView Spectrum(185.0595,0.01101101);(199.0752,0.01301301);(207.0649,0.003003);(213.0545,0.00500501);(216.0411,0.003003);(225.0544,0.04304304);(227.0702,0.15715716);(230.0572,0.46546547);(231.0651,0.002002);(240.0416,0.02702703);(241.0491,0.002002);(242.057,0.004004);(255.0649,0.10510511);(258.0519,0.25825826);(273.0754,1.0)
LC-MS/MSLC-ESI-QPositivehighView Spectrum(227.07,0.04);(230.057,0.092);(255.065,0.04);(258.052,0.101);(273.076,1.0)
LC-MS/MSLC-ESI-QPositivehighView Spectrum(185.06,0.037);(187.039,0.036);(199.075,0.032);(212.047,0.087);(225.055,0.043);(227.07,0.248);(229.05,0.053);(230.057,1.0);(240.042,0.051);(255.065,0.118);(258.052,0.284);(273.076,0.669)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(41.03912516,0.0384509388);(43.01838972,0.0031904292);(57.03403978,0.1891918687);(67.01838972,0.0271992174);(68.99765427,0.000320309);(85.0289544,0.043728597);(157.0289544,0.0043980971);(159.0446045,0.0004737175);(175.0395191,0.0015525302);(189.0551691,0.0832986718);(191.0344337,0.0005812747);(199.0395191,0.0095927177);(201.0187836,0.0159935343);(201.0551691,0.0051537877);(203.0344337,0.0035390179);(207.0657338,0.0066536789);(213.0551691,0.0146079602);(217.0136983,0.000751462);(217.0500838,0.0478485735);(223.0395191,0.2983787857);(225.0187836,0.0025430838);(225.0551691,0.2411748064);(227.0344337,0.0121508131);(231.0657338,0.5486020837);(233.0449984,0.8945185792);(237.0551691,0.0403998199);(241.0500838,4.144091372);(243.0657338,1.120100566);(255.0657338,12.2382192);(257.0449984,0.4730161746);(273.0762985,79.49027833)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(41.03912516,0.2583108788);(43.01838972,0.2085101171);(57.03403978,0.1462298198);(67.01838972,0.383763679);(85.0289544,0.1454088674);(157.0289544,0.0154663606);(159.0446045,0.003134915);(165.0551691,0.0059364907);(175.0395191,0.0042271128);(177.0187836,0.0024464457);(189.0551691,0.4546327172);(191.0344337,0.0137235707);(199.0395191,0.3198114925);(201.0187836,0.0389398014);(201.0551691,0.1281669866);(203.0344337,0.007351948);(207.0657338,0.0136257943);(213.0551691,0.8451523514);(217.0500838,0.2943721682);(223.0395191,1.435870834);(225.0187836,0.0063225553);(225.0551691,0.7412616645);(227.0344337,0.0232469371);(231.0657338,7.551198459);(233.0449984,1.002987416);(237.0551691,0.1715521228);(241.0500838,7.394991021);(243.0657338,0.9622101928);(255.0657338,16.97233921);(257.0449984,0.6977609018);(273.0762985,59.75104717)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(41.03912516,1.529144317);(43.01838972,1.521055753);(57.03403978,0.6875573203);(67.01838972,5.001900532);(68.99765427,0.4539343457);(85.0289544,2.028768327);(157.0289544,3.676800885);(159.0446045,1.23968465);(165.0551691,2.214852135);(175.0395191,1.196487829);(177.0187836,1.203926809);(189.0551691,6.193611386);(191.0344337,2.218555708);(199.0395191,3.270577356);(201.0187836,10.77293808);(201.0551691,1.263917919);(203.0344337,3.19240103);(213.0551691,5.254273704);(217.0136983,0.6728059145);(217.0500838,0.8423130438);(223.0395191,6.535357653);(225.0551691,10.89654341);(227.0344337,0.7445174199);(231.0657338,2.159549415);(233.0449984,6.331793006);(237.0551691,3.507079322);(241.0500838,4.01624369);(243.0657338,1.390662618);(255.0657338,8.12672565);(257.0449984,0.742984571);(273.0762985,1.113036196)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(17.00273965,0.0010529821);(25.00782503,0.0010264052);(31.01838972,0.1748563994);(39.0234751,0.1540143921);(41.00273965,0.0637754039);(55.01838972,0.3406124583);(57.03403978,0.0006123559);(65.00273965,0.0259140669);(83.01330434,0.2694923876);(155.0133043,0.0332608502);(157.0289544,0.0040847284);(163.0395191,0.0015973876);(173.023869,0.0033198501);(187.0395191,0.5537752848);(197.023869,0.012635895);(199.0031336,0.0077114969);(199.0395191,0.0172514661);(201.0187836,0.0031889168);(205.0500838,0.1780325214);(211.0395191,0.006765016);(215.0344337,0.0082823654);(221.023869,0.0046895175);(223.0395191,0.0530214842);(225.0187836,0.0119736189);(229.0500838,0.8929423125);(231.0293483,0.6979416661);(239.0344337,1.174082477);(241.0500838,0.9656877179);(253.0500838,3.169587711);(255.0293483,0.0393817416);(271.0606485,91.12942912)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(17.00273965,0.3338091073);(31.01838972,0.3359355171);(39.0234751,1.083600246);(41.00273965,2.878622554);(55.01838972,0.1571543802);(65.00273965,0.5917030555);(83.01330434,0.6104334838);(145.0289544,0.0166219703);(155.0133043,0.0650860496);(157.0289544,0.0609637682);(163.0395191,0.0511199588);(173.023869,0.0760600144);(187.0395191,1.948461606);(189.0187836,0.0141600259);(197.023869,0.290866899);(199.0031336,0.035392475);(199.0395191,0.352385703);(201.0187836,0.0181176364);(205.0500838,1.305212182);(211.0395191,0.0512533773);(215.0344337,0.4514411194);(221.023869,0.0113678313);(223.0395191,0.3389308144);(225.0187836,0.0891922879);(229.0500838,5.171417096);(231.0293483,1.204654113);(239.0344337,3.093613972);(241.0500838,3.144578868);(253.0500838,3.156543982);(255.0293483,0.202589637);(271.0606485,72.85871027)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(31.01838972,0.311280891);(39.0234751,6.638776937);(41.00273965,3.464787904);(55.01838972,3.359317978);(65.00273965,1.264504877);(83.01330434,0.6249451013);(131.0133043,2.409206487);(145.0289544,3.690773923);(155.0133043,2.11732918);(157.0289544,5.124357954);(163.0395191,5.971129478);(173.023869,2.063865324);(175.0031336,1.512146987);(187.0395191,19.80225534);(189.0187836,2.84310975);(197.023869,4.824769064);(199.0031336,1.308899432);(199.0395191,4.284340968);(201.0187836,2.810492879);(205.0500838,1.252302106);(211.0395191,0.6814176694);(215.0344337,0.9006617178);(223.0395191,1.148014773);(225.0187836,0.7961733797);(229.0500838,7.617984718);(231.0293483,6.015484244);(239.0344337,1.032792865);(241.0500838,1.605792083);(253.0500838,1.961328174);(255.0293483,1.07240758);(271.0606485,1.489350238)

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

Back