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Monoisotopic exact mass is greater than: Monoisotopic exact mass is less than: Inchikey contains: Inchi contains: Smiles contains: Molecular formula contains: Compound name contains: Natural product inchikey1: Pubchem cids contains: Hmdb ids contains: Kegg ids contains: Chebi ids contains: Kingdom contains: Superclass contains: class contains: Subclass contains: Direct parent contains: Molecular framework contains: Predicted lipidmaps terms contains: Assay contains: Extraction contains: Spe frac contains: Chromatography contains: Measurement contains: Polarity contains: Lcmsdimsbool: Nmrbool: Gcmsbool: Smbool: Metfragbool: Siriusbool: Mzcloudsmbool: Galaxysmbool: Gnpssmbool: Msi level contains:


Monoisotopic exact mass is greater than
Monoisotopic exact mass is less than
Inchikey contains
Inchi contains
Smiles contains
Molecular formula contains
Compound name contains
Natural product inchikey1
Pubchem cids contains
Hmdb ids contains
Kegg ids contains
Chebi ids contains
Kingdom contains
Superclass contains
class contains
Subclass contains
Direct parent contains
Molecular framework contains
Predicted lipidmaps terms contains
Assay contains
Extraction contains
Spe frac contains
Chromatography contains
Measurement contains
Polarity contains
Lcmsdimsbool
Nmrbool
Gcmsbool
Smbool
Metfragbool
Siriusbool
Mzcloudsmbool
Galaxysmbool
Gnpssmbool
Msi level contains

Summary

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ID	Inchikey	Inchikey1	Smiles	Molecular formula	Monoisotopic exact mass	Compound name	Natural product inchikey1	Pubchem cids	Hmdb ids	Kegg ids	Chebi ids	Kingdom	Superclass	class	Subclass	Direct parent	Molecular framework	Predicted lipidmaps terms	Assay	Extraction	Spe	Spe frac	Chromatography	Measurement	Polarity	Lcmsdimsbool	Gcmsbool	Smbool	Metfragbool	Siriusbool	Mzcloudbool	Galaxysmbool	Gnpssmbool	Msi level
49256	DFPAKSUCGFBDDF-UHFFFAOYSA-N	DFPAKSUCGFBDDF	C1=CC(=CN=C1)C(=O)N	C6H6N2O	122.0480128	Niocinamide	✔	936	HMDB0001406	C00153, D00036	CHEBI:17154	Organic compounds	Organoheterocyclic compounds	Pyridines and derivatives	Pyridinecarboxylic acids and derivatives	Nicotinamides	Aromatic heteromonocyclic compounds	—	—	POLAR	WAX, WCX	NA_NA, WAX_1, WAX_2, WAX_4, WCX_1, WCX_2, WCX_3, WCX_4	AMD, PHE	DIMSn, LCMSMS	POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
49300	DJDSLBVSSOQSLW-UHFFFAOYSA-N	DJDSLBVSSOQSLW	CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O	C16H22O4	278.1518092	Phthalic acid hydrogen 1-(2-ethylhexyl) ester	✔	20393	HMDB0013248	C03343	CHEBI:17243	Organic compounds	Benzenoids	Benzene and substituted derivatives	Benzoic acids and derivatives	Benzoic acid esters	Aromatic homomonocyclic compounds	Dicarboxylic acids (FA0117)	—	APOLAR, POLAR	AMP, WAX, WCX	AMP_2, AMP_3, AMP_4, NA_1, NA_NA, WAX_1, WAX_2, WAX_3, WAX_4, WCX_1, WCX_2, WCX_3, WCX_4	AMD, C30, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
49305	DJJCXFVJDGTHFX-XVFCMESISA-N	DJJCXFVJDGTHFX	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O	C9H13N2O9P	324.035867	UDP	✔	6030	HMDB0000288	C00105	CHEBI:16695	Organic compounds	Nucleosides, nucleotides, and analogues	Pyrimidine nucleotides	Pyrimidine ribonucleotides	Pyrimidine ribonucleoside monophosphates	Aromatic heteromonocyclic compounds	—	—	POLAR	CRUDE, WAX, WCX	CRUDE_0, NA_NA, WAX_1, WAX_4, WCX_1	AMD, PHE	DIMSn, GC-MS, LCMSMS, NMR	NEGATIVE, POSITIVE	✔	✔	✔	✔	✔	—	✔	✔	1, 2
49348	DMCPFOBLJMLSNX-UHFFFAOYSA-N	DMCPFOBLJMLSNX	C1=CC=C2C(=C1)C(=CN2)CC	C10H8N2	156.0687483	Indolylacetonitril	✔	351795	HMDB0006524	C02938	CHEBI:17566	Organic compounds	Organoheterocyclic compounds	Indoles and derivatives	Indoles	3-alkylindoles	Aromatic heteropolycyclic compounds	—	—	POLAR	WAX, WCX	NA_NA, WAX_1, WAX_2, WCX_1	AMD, PHE	LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✘	✔	2
49402	DQKMNCLZNGAXNX-UHFFFAOYSA-N	DQKMNCLZNGAXNX	CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC	C53H102O6	834.767641	AC1MMZAK	✔	91865524	—	—	—	Organic compounds	Lipids and lipid-like molecules	Glycerolipids	Triradylcglycerols	Triacylglycerols	Aliphatic acyclic compounds	Fatty esters (FA07), Triacylglycerols (GL0301), Fatty Acyls (FA), Glycerolipids (GL), Triradylglycerols (GL03)	—	APOLAR	AMP, C18	AMP_1, AMP_3, C18_1, C18_2, C18_3, NA_NA	C30	DIMSn, LCMSMS	POSITIVE	✔	✘	✔	✔	✔	—	✔	✘	2
49427	DRTQHJPVMGBUCF-XVFCMESISA-N	DRTQHJPVMGBUCF	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O	C9H12N2O6	244.0695361	1-beta-delta-Ribofuranosyl-2,4(1H,3H)-pyrimidinedione	✔	6029	HMDB0000296	C00299	CHEBI:16704	Organic compounds	Nucleosides, nucleotides, and analogues	Pyrimidine nucleosides	Undefined	Pyrimidine nucleosides	Aromatic heteromonocyclic compounds	—	—	APOLAR, POLAR	C18, CRUDE, WAX, WCX	C18_3, CRUDE_0, NA_NA, WAX_1, WAX_2, WAX_3, WAX_4, WCX_1, WCX_2	AMD, C30, PHE	DIMSn, GC-MS, LCMSMS, NMR	NEGATIVE, POSITIVE	✔	✔	✔	✔	✔	—	✔	✔	1, 2
49454	DTERQYGMUDWYAZ-ZETCQYMHSA-N	DTERQYGMUDWYAZ	CC(=O)NCCCC[C@@H](C(=O)[O-])[NH3+]	C8H16N2O3	188.1160924	acetyllysine	✔	92832, 6991978	HMDB0000206	C02727	CHEBI:17752, CHEBI:58260	Organic compounds	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	L-alpha-amino acids	Aliphatic acyclic compounds	Fatty Acids and Conjugates (FA01), Amino fatty acids (FA0110), Fatty Acyls (FA)	—	POLAR	WAX, WCX	WAX_1, WCX_1	AMD, PHE	DIMSn, LCMSMS	NEGATIVE	✔	✘	✔	✔	✔	—	✔	✘	2
49457	DTOSIQBPPRVQHS-PDBXOOCHSA-N	DTOSIQBPPRVQHS	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O	C18H30O2	278.2245802	cis,cis,cis-9,12,15-Octadecatrienoate	✔	5280934	HMDB0001388	C06427	CHEBI:27432	Organic compounds	Lipids and lipid-like molecules	Fatty Acyls	Lineolic acids and derivatives	Lineolic acids and derivatives	Aliphatic acyclic compounds	Fatty Acids and Conjugates (FA01), Unsaturated fatty acids (FA0103), Straight chain fatty acids (FA0101), Fatty Acyls (FA)	—	APOLAR, POLAR	WAX, WCX	NA_NA, WAX_2, WAX_3, WCX_1, WCX_2, WCX_3, WCX_4	AMD, C30, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
49527	DZGWFCGJZKJUFP-UHFFFAOYSA-N	DZGWFCGJZKJUFP	C1=CC(=CC=C1CCN)O	C8H11NO	137.084064	4-(2-Aminoethyl)-phenol(thyramin)	✔	5610	HMDB0000306	C00483	CHEBI:15760	Organic compounds	Benzenoids	Benzene and substituted derivatives	Phenethylamines	Phenethylamines	Aromatic homomonocyclic compounds	—	—	POLAR	WAX, WCX	NA_NA, WAX_1, WCX_2, WCX_3	AMD, PHE	LCMSMS	POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
49549	FATBGEAMYMYZAF-KTKRTIGZSA-N	FATBGEAMYMYZAF	CCCCCCCC/C=C\CCCCCCCC(=O)N	C18H35NO	281.2718647	(9Z)-octadec-9-enamide	✔	5283387	HMDB0002117	C19670	CHEBI:116314	Organic compounds	Lipids and lipid-like molecules	Fatty Acyls	Fatty amides	Fatty amides	Aliphatic acyclic compounds	Fatty amides (FA08), Fatty Acyls (FA)	—	APOLAR, POLAR	AMP, C18, WAX, WCX	AMP_1, AMP_2, AMP_3, C18_2, C18_3, NA_NA, WAX_2, WAX_3, WCX_1, WCX_2, WCX_3	AMD, C30, PHE	DIMSn, LCMSMS	POSITIVE	✔	✘	✔	✔	✔	—	✘	✔	2
49596	FEKLSEFRUGWUOS-DNFNVERNSA-N	FEKLSEFRUGWUOS	CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCCCC	C51H96O6	804.7206908	TAG(16:0/16:0/16:1n7), TG(16:0_16:0_16:1) - 2.3-bis(hexadecanoyloxy)propyl-hexadec-9-enoate	✔	131750336	—	—	—	Organic compounds	Lipids and lipid-like molecules	Glycerolipids	Triradylcglycerols	Triacylglycerols	Aliphatic acyclic compounds	Fatty esters (FA07), Triacylglycerols (GL0301), Fatty Acyls (FA), Glycerolipids (GL), Triradylglycerols (GL03)	—	APOLAR	AMP, C18	AMP_1, AMP_2, C18_1, C18_2, C18_3, NA_NA	C30	DIMSn, LCMSMS	POSITIVE	✔	✘	✔	✔	✔	—	✘	✔	2
49608	FFEARJCKVFRZRR-BYPYZUCNSA-N	FFEARJCKVFRZRR	CSCC[C@@H](C(=O)[O-])[NH3+]	C5H11NO2S	149.0510498	alpha-amino-gamma-methylmercaptobutyrate	✔	6137, 6992087	HMDB0000696	D00019, C00073	CHEBI:16643, CHEBI:57844	Organic compounds	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Methionine and derivatives	Aliphatic acyclic compounds	Thia fatty acids (FA0113), Fatty Acyls (FA), Fatty Acids and Conjugates (FA01)	—	POLAR	WAX, WCX	NA_NA, WAX_1, WAX_2, WCX_1, WCX_2	AMD, PHE	DIMSn, LCMSMS, NMR	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	1, 2
49609	FFEARJCKVFRZRR-UHFFFAOYSA-N	FFEARJCKVFRZRR	[H+].CSCCC(C(=O)[O-])N	C5H11NO2S	149.0510498	Racemethionine	✔	876, 5255805, 135373086	HMDB0033951	D04983, C01733	CHEBI:16811, CHEBI:64558	Organic compounds	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Methionine and derivatives	Aliphatic acyclic compounds	Thia fatty acids (FA0113), Fatty Acyls (FA), Fatty Acids and Conjugates (FA01)	—	POLAR	WAX, WCX	NA_NA, WAX_1, WAX_3, WCX_1	AMD, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
49824	FVTCRASFADXXNN-SCRDCRAPSA-N	FVTCRASFADXXNN	CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O	C17H21N4O9P	456.1046153	FMN	✔	643976	HMDB0001520	C00061	CHEBI:17621	Organic compounds	Nucleosides, nucleotides, and analogues	Flavin nucleotides	Undefined	Flavin nucleotides	Aromatic heteropolycyclic compounds	—	—	POLAR	WCX	WCX_1	PHE	LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✘	✔	2
49958	GFXYTQPNNXGICT-UHFFFAOYSA-N	GFXYTQPNNXGICT	C(CC=O)CC(C(=O)[O-])[NH3+]	C6H11NO3	145.0738932	2-aminoadipate-6-semialdehyde	✔	207, 25244769	HMDB0001263	—	CHEBI:17027, CHEBI:57988	Organic compounds	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Alpha amino acids	Aliphatic acyclic compounds	Fatty Acids and Conjugates (FA01), Amino fatty acids (FA0110), Fatty Acyls (FA)	—	POLAR	WAX, WCX	NA_NA, WAX_1, WCX_1	AMD	DIMSn, LCMSMS	POSITIVE	✔	✘	✔	✔	✔	—	✘	✔	2
49981	GHOKWGTUZJEAQD-ZETCQYMHSA-N	GHOKWGTUZJEAQD	CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O	C9H17NO5	219.1106726	Pantothenic acid	✔	6613	—	C00864, D07413	—	Organic compounds	Organic oxygen compounds	Organooxygen compounds	Alcohols and polyols	Secondary alcohols	Aliphatic acyclic compounds	—	—	POLAR	WAX, WCX	NA_NA, WAX_1, WAX_2, WAX_3, WCX_1	AMD, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
49986	GHVNFZFCNZKVNT-UHFFFAOYSA-N	GHVNFZFCNZKVNT	[H+].CCCCCCCCCC(=O)[O-]	C10H20O2	172.1463299	1,2-Dioleoyl-Sn-Glycero-3-Phosphoethanolamine	✔	2969, 135373094	HMDB0000511	C01571	CHEBI:30813	Organic compounds	Lipids and lipid-like molecules	Fatty Acyls	Fatty acids and conjugates	Medium-chain fatty acids	Aliphatic acyclic compounds	Straight chain fatty acids (FA0101), Fatty Acids and Conjugates (FA01), Fatty Acyls (FA)	—	POLAR	WAX, WCX	NA_NA, WAX_1, WAX_2, WAX_3, WAX_4, WCX_1, WCX_2, WCX_3, WCX_4	PHE	DIMSn, LCMSMS	NEGATIVE	✔	✘	✔	✔	✔	—	✘	✘	2
50078	GOSWTRUMMSCNCW-SDBHATRESA-N	GOSWTRUMMSCNCW	CC(=CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)CO	C15H21N5O5	351.1542688	(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-hydroxy-3-methyl-but-2-enyl)amino]purin-9-yl]tetrahydrofuran-3,4-diol	✔	161606	—	—	—	Organic compounds	Nucleosides, nucleotides, and analogues	Purine nucleosides	Undefined	Purine nucleosides	Aromatic heteropolycyclic compounds	—	—	POLAR	WAX	WAX_1	AMD, PHE	LCMSMS	POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
50199	GYOZYWVXFNDGLU-XLPZGREQSA-N	GYOZYWVXFNDGLU	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O	C10H15N2O8P	322.0566024	Thymidine-5'-Monophosphate	✔	9700	HMDB0001227	C00364	CHEBI:17013	Organic compounds	Nucleosides, nucleotides, and analogues	Pyrimidine nucleotides	Pyrimidine deoxyribonucleotides	Pyrimidine 2'-deoxyribonucleoside monophosphates	Aromatic heteromonocyclic compounds	—	—	POLAR	WAX	NA_NA, WAX_4	AMD, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
50237	HBZNVZIRJWODIB-BCTRXSSUSA-N	HBZNVZIRJWODIB	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\C/C=C\CCCCC	C39H74NO8P	715.5152053	16:0-18:2-PE	✔	6426727, 14945780	—	—	CHEBI:74910	Organic compounds	Lipids and lipid-like molecules	Glycerophospholipids	Glycerophosphoethanolamines	Phosphatidylethanolamines	Aliphatic acyclic compounds	Fatty esters (FA07), Dicarboxylic acids (FA0117), Diacylglycerophosphoethanolamines (GP0201), Fatty Acyls (FA), Glycerophosphoethanolamines (GP02)	—	APOLAR	AMP, C18	AMP_3, AMP_4, C18_2, C18_3, NA_NA	C30	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
50240	HBZNVZIRJWODIB-NHCUFCNUSA-N	HBZNVZIRJWODIB	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\C/C=C\CCCCC	C39H74NO8P	715.5152053	GPEtn(16:0/18:2)	✔	9546747, 46891780	HMDB0008928	—	CHEBI:73121, CHEBI:73008	Organic compounds	Lipids and lipid-like molecules	Glycerophospholipids	Glycerophosphoethanolamines	Phosphatidylethanolamines	Aliphatic acyclic compounds	Fatty esters (FA07), Dicarboxylic acids (FA0117), Diacylglycerophosphoethanolamines (GP0201), Fatty Acyls (FA), Glycerophosphoethanolamines (GP02)	—	APOLAR	AMP, C18	AMP_3, AMP_4, C18_2, C18_3, NA_NA	C30	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✘	2
50265	HDTRYLNUVZCQOY-LIZSDCNHSA-N	HDTRYLNUVZCQOY	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O	C12H22O11	342.1162115	alpha,alpha-Trehalose	✔	7427	HMDB0029880, HMDB0000975	C01083	CHEBI:16551	Organic compounds	Organic oxygen compounds	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	O-glycosyl compounds	Aliphatic heteromonocyclic compounds	—	—	APOLAR, POLAR	AMP, C18, WAX, WCX	AMP_1, AMP_4, C18_1, C18_3, NA_NA, WAX_1, WAX_2, WAX_4, WCX_1, WCX_2, WCX_4	AMD, C30, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
50266	HDYANYHVCAPMJV-LXQIFKJMSA-N	HDYANYHVCAPMJV	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)O	C15H22N2O18P2	580.0342859	Uridine 5'-diphospho-alpha-delta-glucuronic acid	✔	17473	HMDB0000935	C00167	CHEBI:17200	Organic compounds	Nucleosides, nucleotides, and analogues	Pyrimidine nucleotides	Pyrimidine nucleotide sugars	Pyrimidine nucleotide sugars	Aromatic heteromonocyclic compounds	—	—	POLAR	WAX, WCX	NA_NA, WAX_4, WCX_1	AMD, PHE	LCMSMS	NEGATIVE	✔	✘	✔	✔	✔	—	✔	✔	2
50270	HEBKCHPVOIAQTA-QWWZWVQMSA-N	HEBKCHPVOIAQTA	C([C@H](C([C@@H](CO)O)O)O)O	C5H12O5	152.0684735	D-lyxitol	✔	94154	—	C01904	CHEBI:18333	Organic compounds	Organic oxygen compounds	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	Sugar alcohols	Aliphatic acyclic compounds	—	—	POLAR	WAX	WAX_1	AMD	LCMSMS	NEGATIVE	✔	✘	✔	✔	✔	—	✘	✘	2
50373	HNDVDQJCIGZPNO-YFKPBYRVSA-N	HNDVDQJCIGZPNO	C1=C(NC=N1)C[C@@H](C(=O)[O-])[NH3+]	C6H9N3O2	155.0694765	(S)-a-Amino-1H-imidazole-4-propanoic acid	✔	6274, 6971009	HMDB0000177	D00032, C00135	CHEBI:57595, CHEBI:15971	Organic compounds	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Histidine and derivatives	Aromatic heteromonocyclic compounds	—	—	POLAR	WAX, WCX	NA_NA, WAX_1, WAX_2, WAX_3, WCX_1, WCX_2, WCX_3, WCX_4	AMD, PHE	DIMSn, LCMSMS, NMR	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	1, 2

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