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. 2020 Nov 30;8(12):1911. doi: 10.3390/microorganisms8121911

Table 1.

Metabolites putatively identified in Candida species using HS-SPME/GC×GC–ToFMS. The information about ID Kegg, ID YMDB and respective pathways and the chromatographic data that helps their identification are also listed.

Metabolite ID Kegg ID YMDB Pathways a MSI
Level b 		RICalc c RILit d Previously Reported for C. albicans, C. glabrata and C. tropicalis
ACIDS
Octanoic acid C06423 YMDB00676 Fatty acid biosynthesis 1 1192 1188 [27] - - -
Nonanoic acid C01601 YMDB01761 Biotin metabolism 1 1303 1280 [27] - - -
Decanoic acid C01571 YMDB00677 Fatty acid biosynthesis 2 1391 1379 [27] - - -
ALCOHOLS
Aliphatic
1-Propanol C05979 YMDB00441 Glycerolipid metabolism 1 580 580 [27] [28] [28] [28]
2-Methyl-1-propanol C14710 YMDB00573 - 1 612 612 [27] [28,31] [28,31] [28,31]
1-Butanol C06142 YMDB01386 Butanoate metabolism 1 659 644 [27] [27] - -
2/3-Methyl-1-butanol - YMDB00567 Leucine degradation 1 718/708 718 [27] [27,28,30,31] [28,31] [28,31]
1-Hexanol - YMDB01473 - 1 883 878 [27] [27] - -
1-Heptanol - YMDB01475 - 1 980 975 [27] [27] - -
1-Octen-3-ol C14272 YMDB01352 - 1 990 980 [27] [27] - -
2-Ethyl-1-hexanol C02498 YMDB01330 - 2 1029 1029 [27] [27,33] - [35]
1-Octanol C00756 YMDB00808 - 1 1084 1079 [27] [27] - -
1-Nonanol C14696 - - 2 1173 1173 [27] - - -
1-Decanol C01633 YMDB00826 - 1 1283 1278 [27] - - -
2-Undecanol - - - 1 1307 1301 [27] - - -
1-Dodecanol C02277 - - 1 1476 1476 [27] - - -
Aromatic
2-Phenyl-2-propanol - - - 2 1091 1090 [27] - - -
2-Phenylethanol C05853 YMDB01072 Phenylalanine metabolism 1 1126 1120 [27] [27,30] [32] [32,34]
ALDEHYDES
Aliphatic
Acetaldehyde C00084 YMDB00022 Phenylalanine metabolism 1 548 548 [27] [29] [28] -
2-Propenal - YMDB00812 - 2 582 563 [39] - - -
2-Methyl-propanal - - - 2 591 576 [39] - - -
3-Methylbutanal C07329 YMDB00499 - 2 624 633 [27] - - -
2-Butenal - - - 2 633 633 [27] [29] - -
2-Methyl-butanal - - - 2 649 643 [27] - - -
3-Methyl-2-butenal - - - 2 792 789 [39] - - -
Hexanal - YMDB01759 - 1 801 801 [27] [27] - -
Octanal - YMDB00824 - 1 1001 1001 [27] - - -
Nonanal - - - 1 1106 1106 [27] [27] - -
Decanal C12307 YMDB01340 - 1 1212 1207 [27] [27] - -
2-Undecenal - - - 2 1370 1364 [27] [27] - -
Dodecanal C02278 - - 1 1432 1407 [27] [27] - -
Aromatic
Benzaldehyde C00261 YMDB01326 Toluene and xylene degradation 1 965 965 [27] [27,33] - -
Benzeneacetaldehyde - YMDB00116 Phenylalanine metabolism 1 1046 1046 [27] [27] - -
2,5-Dimethylbenzaldehyde - - - 2 1220 1208 [55] - - -
4-(1-Methylethyl)-benzaldehyde - - - 2 1226 1243 [27] - - -
α-Ethylidenbenzeneacetaldehyde - - - 2 1283 1280 [39] - - -
2,4,6-Trimethylbenzaldehyde - - - 2 1314 1323 [56] - - -
3,5-di-tert-Butyl-4-hydroxybenzaldehyde - - - 2 1777 1767 [39] - - -
HYDROCARBONS
Alkanes
Nonane - - - 1 900 900 [27] - - -
1-Dodecene - - - 2 1195 1191 [57] - - -
Heptadecane C01816 - - 1 1701 1701 [27] [27] - -
Aromatic
Toluene C01455 - Toluene and xylene degradation 1 753 759 [27] [27] - -
Ethylbenzene C07111 - Ethylbenzene degradation 2 865 860 [27] - - -
Styrene C07083 - Styrene degradation 2 889 895 [39] - - -
Isopropylbenzene C14396 - - 2 922 927 [27] - - -
Propylbenzene - - - 2 953 953 [27] [27] - -
α-Methylstyrene - - - 2 980 985 [27] - - -
1,2,4,5-Tetramethylbenzene C14534 - - 2 1123 1123 [27] - - -
1,4-Di-tert-butylbenzene - - - 2 1257 1264 [58] - - -
Biphenyl C06588 - Biphenyl degradation 2 1389 1383 [27] [27] - -
1-Butylheptylbenzene - - - 2 1636 1633 [59] - - -
1-Propyloctylbenzene - - - 2 1648 1645 [59] - - -
1-Butyloctylbenzene - - - 2 1738 1731 [59] - - -
1-Propylnonylbenzene - - - 2 1751 1741 [59] - - -
1-Ethyldecylbenzene - - - 2 1776 1764 [59] - - -
ESTERS
Aliphatic
Ethyl acetate C00849 YMDB00569 - 1 601 601 [27] [28,31] [28,31] [28,31]
Ethyl propanoate - YMDB01331 - 1 685 688 [39] [28] [28] [28]
Isobutyl acetate - YMDB00572 - 2 763 769 [27] [31] [31] [31]
Ethyl butanoate - YMDB01385 - 1 806 806 [27] [28,33] [28] [28]
Butyl ethanoate - - - 2 818 818 [27] - - -
Isoamyl ethanoate - YMDB00571 - 2 877 877 [27] - - -
Hexyl ethanoate - YMDB01384 - 2 1017 1014 [39] - - -
Ethyl octanoate C12292 YMDB01354 - 1 1195 1195 [27] - - -
Ethyl nonanoate - YMDB01354 - 1 1301 1295 [27] - - -
3-Hydroxy-2,4,4-trimethylpentyl 2-methypropanoate - - - 2 1382 1376 [27] - - -
Propanoic acid, 2-methyl-, 1-(1,1-dimethylethyl)-
-2-methyl-1,3-propanediyl ester		 - - - 2 1601 1607 [60] - - -
Lauryl acetate - - - 2 1613 1608 [38] - - -
Isopropyl myristate D02296 - - 2 1830 1834 [60] - - -
Aromatic
Methyl benzoate - - - 2 1101 1101 [27] - - -
2-Benzylacrylic acid methyl ester - - - 2 1345 1339 [27] - - -
2-Octyl benzoate - - - 2 1714 1708 [39] - - -
KETONES
2-Propanone C00207 YMDB01701 Propanoate metabolism 1 559 559 [27] [27,29] - -
2-Butanone C02845 - - 1 577 590 [27] - - -
2-Pentanone C01949 - - 2 677 664 [27] [31] [31] [31]
2,3-Pentanedione - YMDB01434 - 2 677 665 [27] - - -
4-Methyl-2-pentanone - - - 2 725 729 [61] - - -
3-Penten-2-one - - - 2 731 717 [27] - - -
2,3-Heptanedione - - - 2 836 836 [39] - - -
5-Methyl-2-hexanone - - - 2 860 860 [27] - - -
4-Heptanone - - - 2 871 871 [27] - - -
6-Methyl-2-heptanone - - - 2 953 932 [39] - - -
2-Nonanone - YMDB01383 - 2 1095 1095 [27] - - -
Phenylacetone C15512 - - 2 1135 1135 [27] - - -
1-Phenyl-1-butanone - - - 2 1258 1254 [27] - - -
2-Undecanone C01875 YMDB01592 - 2 1301 1295 [27] - - -
2-Tridecanone - - - 2 1501 1495 [27] - - -
TERPENIC COMPOUNDS
Monoterpenic compounds
α-Pinene - - - 1 932 937 [27] - - -
Verbenene - - - 2 953 958 [27] - - -
3-Carene - - - 1 1011 1009 [39] - - -
Limonene C06078 YMDB01727 - 1 1028 1028 [27] - - -
β-Ocimene - - - 2 1040 1039 [62] - - -
Dihydromyrcenol - - - 2 1073 1073 [27] [27] - -
Linalool tetrahydride - - - 2 1101 1101 [27] - - -
Linalool - - - 1 1101 1107 [27] - - -
Fenchyl alcohol C02344 - Biosynthesis of secondary metabolites 2 1118 1123 [27] - - -
Dihydroterpineol - - - 2 1145 1142 [63] - - -
Pinocarvone C09884 - Limonene and pinene degradation 2 1168 1168 [27] - - -
Borneol C01411 - - 1 1173 1174 [27] - - -
Carvone C11383 YMDB01648 Limonene and pinene degradation 2 1251 1249 [39] - - -
Geraniol C01500 YMDB01700 Biosynthesis of secondary metabolites 1 1260 1265 [39] - - -
Endobornyl acetate - - - 2 1295 1289 [27] [27] - -
β-Terpenyl acetate - - - 2 1357 1351 [27] - - -
Sesquiterpenic compounds
α-Copaene - - - 2 1357 1370 [64] - - -
Longifolene C09699 - Biosynthesis of secondary metabolites 2 1418 1413 [27] [33] - -
β-Farnesene - - - 1 1460 1458 [39] - - -
Geranyl acetone - YMDB01701 Propanoate metabolism 2 1460 1458 [39] - - -
α-Curcumene - - - 2 1494 1486 [39] - - -
α-Farnesene isomer - - - 2 1501 1495 [65] - - -
α-Farnesene isomer - - - 2 1519 1515 [39] - - -
Calamenene - - - 2 1530 1530 [27] - - -
Nerolidol C09704 - Biosynthesis of secondary metabolites 1 1566 1566 [27] [30] - -
Caryophyllene oxide C16908 - - 2 1612 1610 [66] - - -
2,3-Dihydrofarnesol - - - 2 1695 1696 [67] - - -
E,E-Farnesol C01493 YMDB00404 Biosynthesis of secondary metabolites 1 1731 1730 [39] [26,30] - [34]
Farnesal C03461 - Sesquiterpenoid biosynthesis 2 1751 1744 [39] - - -
NORISOPRENOID
α-Methylionone - - - 2 1489 1482 [27] [27] - -
PHENOLS
2-(1,1-Dimethylethyl)-4-methylphenol - - - 2 1366 1360 [27] - - -
5-Methyl-2,4-diisopropylphenol - - - 2 1466 1496 [68] - - -
2,4-Bis(1,1′-dimethylethyl)phenol - - - 2 1520 1514 [27] [27] - -
Nonylphenol C14993 - - 2 1760 1720 [69] - - -
SULPHUR COMPOUNDS
Methanethiol C00409 YMDB00062 Cysteine and methionine metabolism 2 563 551 [39] [29] - -
Dimethyl disulfide C08371 YMDB01438 - 2 725 728 [27] [27] [31] [31]
Thiazole - - - 2 736 727 [39] - - -
2-Methyl-thiophene - - - 2 763 759 [27] - - -
3-(Methylthio)propanal - YMDB01466 - 2 912 912 [27] - - -
Dimethyl trisulfide C08372 YMDB01438 - 2 969 969 [27] - - -

a Metabolic pathways were also confirmed in Mbrole 2.0 related with Kegg [70] and Yeast Metabolome Data Base (YMDB) [71], being their KEGG and YMDB number mentioned; b Level of metabolite identification according to [48]. (1) Identified compounds; (2) Putatively annotated compounds; (3) Putatively characterized compound classes; (4) Unknown compounds; c RIcalc: linear retention index obtained through the modulated chromatogram; d RIlit: linear retention index reported in the literature for one dimensional GC or GC×GC with a 5%-Phenyl-methylpolysiloxane GC column or equivalent.