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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
48088	AAWZDTNXLSGCEK-LNVDRNJUSA-N	AAWZDTNXLSGCEK	C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O	C7H12O6	192.0633881	quinic acid	✔	6508	—	—	—	Organic compounds	Organic oxygen compounds	Organooxygen compounds	Alcohols and polyols	Quinic acids and derivatives	Aliphatic homomonocyclic compounds	—	—	POLAR	WAX	WAX_1, WAX_2	PHE	DIMSn	NEGATIVE	✔	✘	✔	✔	✔	—	✔	✔	2
48112	ACTIUHUUMQJHFO-UPTCCGCDSA-N	ACTIUHUUMQJHFO	CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C	C59H90O4	862.6839114	Ubidecarenone	✔	5281915	—	C11378	—	Organic compounds	Lipids and lipid-like molecules	Prenol lipids	Quinone and hydroquinone lipids	Ubiquinones	Aliphatic homomonocyclic compounds	Polyterpenes (PR0108), Quinones and hydroquinones (PR02), Ubiquinones (PR0201), Prenol Lipids (PR)	—	APOLAR	AMP, C18	AMP_1, AMP_2, C18_1, C18_2, C18_3, NA_NA	C30	LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✘	2
48141	AERBNCYCJBRYDG-KSZLIROESA-N	AERBNCYCJBRYDG	CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O	C18H39NO3	317.2929941	4-D-hydroxy-Sphinganine	✔	122121	HMDB0004610	C12144	—	Organic compounds	Organic nitrogen compounds	Organonitrogen compounds	Amines	1,3-aminoalcohols	Aliphatic acyclic compounds	—	—	APOLAR, POLAR	AMP, WAX, WCX	AMP_1, WAX_1, WAX_2, WAX_3, WAX_4, WCX_1	AMD, C30, PHE	LCMSMS	POSITIVE	✔	✘	✔	✔	✔	—	✘	✔	2
48166	AGPKZVBTJJNPAG-UHFFFAOYSA-N	AGPKZVBTJJNPAG	CCC(C)C(C(=O)[O-])[NH3+]	C6H13NO2	131.0946287	2-amino-3-methyl-pentanoic acid	✔	791, 57397079	—	—	CHEBI:38264	Organic compounds	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Isoleucine and derivatives	Aliphatic acyclic compounds	Branched fatty acids (FA0102), Fatty Acyls (FA), Fatty Acids and Conjugates (FA01)	—	POLAR	WAX, WCX	NA_NA, WAX_1, WAX_2, WAX_3, WAX_4, WCX_1, WCX_2, WCX_4	AMD, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
48168	AGPKZVBTJJNPAG-WHFBIAKZSA-N	AGPKZVBTJJNPAG	CC[C@H](C)[C@@H](C(=O)[O-])[NH3+]	C6H13NO2	131.0946287	(2S,3S)-alpha-Amino-beta-merthyl-n-valerate	✔	6306, 7043901	HMDB0000172, HMDB0033923	D00065, C00407	CHEBI:17191, CHEBI:58045	Organic compounds	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Isoleucine and derivatives	Aliphatic acyclic compounds	Branched fatty acids (FA0102), Fatty Acyls (FA), Fatty Acids and Conjugates (FA01)	—	POLAR	CRUDE, WAX, WCX	CRUDE_0, NA_NA, WAX_1, WAX_2, WAX_3, WCX_1, WCX_2	AMD, PHE	DIMSn, GC-MS, LCMSMS, NMR	NEGATIVE, POSITIVE	✔	✔	✔	✔	✔	—	✘	✔	1, 2
48184	AHLPHDHHMVZTML-BYPYZUCNSA-N	AHLPHDHHMVZTML	[H+].C(C[C@@H](C(=O)[O-])N)CN	C5H12N2O2	132.0898776	5-amino-L-Norvaline	✔	6262, 88747248	HMDB0000214	C00077, D08302	CHEBI:15729	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), Fatty Acyls (FA)	—	POLAR	WAX, WCX	NA_NA, WAX_1, WAX_4, WCX_1, WCX_2, WCX_3, WCX_4	AMD, PHE	DIMSn, LCMSMS, NMR	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	1, 2
48362	AUNGANRZJHBGPY-SCRDCRAPSA-N	AUNGANRZJHBGPY	CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O	C17H20N4O6	376.1382844	Riboderm	✔	493570	HMDB0000244	D00050, C00255	CHEBI:17015	Organic compounds	Organoheterocyclic compounds	Pteridines and derivatives	Alloxazines and isoalloxazines	Flavins	Aromatic heteropolycyclic compounds	—	—	POLAR	WAX, WCX	NA_NA, WAX_1, WCX_1, WCX_2	AMD, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
48365	AUTOLBMXDDTRRT-JGVFFNPUSA-N	AUTOLBMXDDTRRT	C[C@H]1[C@H](NC(=O)N1)CCCCCC(=O)O	C10H18N2O3	214.1317424	Dethiobiotin	✔	445027	HMDB0003581	—	—	Organic compounds	Lipids and lipid-like molecules	Fatty Acyls	Fatty acids and conjugates	Medium-chain fatty acids	Aliphatic heteromonocyclic compounds	Heterocyclic fatty acids (FA0115), Amino fatty acids (FA0110), Fatty Acids and Conjugates (FA01), Fatty Acyls (FA)	—	POLAR	WAX, WCX	NA_NA, WAX_1, WAX_3, WCX_1	AMD, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
48552	BHNHHSOHWZKFOX-UHFFFAOYSA-N	BHNHHSOHWZKFOX	CC1=CC2=CC=CC=C2N1	C9H9N	131.0734993	2-Methylindole	✔	7224	—	—	CHEBI:49402	Organic compounds	Organoheterocyclic compounds	Indoles and derivatives	Indoles	Indoles	Aromatic heteropolycyclic compounds	—	—	POLAR	WAX, WCX	NA_NA, WAX_1, WCX_1	AMD, PHE	DIMSn, LCMSMS	POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
48579	BJEPYKJPYRNKOW-REOHCLBHSA-N	BJEPYKJPYRNKOW	[H+].[H+].C([C@@H](C(=O)[O-])O)C(=O)[O-]	C4H6O5	134.0215233	(S)-hydroxy-Butanedioic acid	✔	222656, 138628585	HMDB0000156	C00149	CHEBI:30797	Organic compounds	Organic acids and derivatives	Hydroxy acids and derivatives	Beta hydroxy acids and derivatives	Beta hydroxy acids and derivatives	Aliphatic acyclic compounds	Fatty Acids and Conjugates (FA01), Dicarboxylic acids (FA0117), Fatty Acyls (FA)	—	POLAR	WAX, WCX	NA_NA, WAX_4, WCX_1	AMD, PHE	DIMSn, LCMSMS	NEGATIVE	✔	✘	✔	✔	✔	—	✔	✔	2
48581	BJEPYKJPYRNKOW-UWTATZPHSA-N	BJEPYKJPYRNKOW	C([C@H](C(=O)O)O)C(=O)O	C4H6O5	134.0215233	D-Hydroxybutanedioic acid	✔	92824	HMDB0031518	C00497	CHEBI:30796	Organic compounds	Organic acids and derivatives	Hydroxy acids and derivatives	Beta hydroxy acids and derivatives	Beta hydroxy acids and derivatives	Aliphatic acyclic compounds	Fatty Acids and Conjugates (FA01), Dicarboxylic acids (FA0117), Fatty Acyls (FA)	—	POLAR	WAX, WCX	NA_NA, WAX_4, WCX_1	AMD, PHE	DIMSn, LCMSMS	NEGATIVE	✔	✘	✔	✔	✔	—	✔	✔	2
48599	BKAWJIRCKVUVED-UHFFFAOYSA-N	BKAWJIRCKVUVED	CC1=C(SC=N1)CCO	C6H9NOS	143.0404851	5-(2-hydroxyethyl)-4-methylthiazole	✔	1136	HMDB0032985	C04294	CHEBI:17957	Organic compounds	Organoheterocyclic compounds	Azoles	Thiazoles	4,5-disubstituted thiazoles	Aromatic heteromonocyclic compounds	—	—	POLAR	WAX, WCX	NA_NA, WAX_1, WCX_3, WCX_4	AMD, PHE	DIMSn, LCMSMS	POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
48723	BTCSSZJGUNDROE-UHFFFAOYSA-N	BTCSSZJGUNDROE	C(CC(=O)[O-])C[NH3+]	C4H9NO2	103.0633285	4-Aminobutyrate	✔	119, 6992099	HMDB0000112	D00058, C00334	CHEBI:16865, CHEBI:59888	Organic compounds	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Gamma amino acids and derivatives	Aliphatic acyclic compounds	Amino fatty acids (FA0110), Straight chain fatty acids (FA0101), Fatty Acyls (FA), Fatty Acids and Conjugates (FA01)	—	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
48950	CKAJHWFHHFSCDT-UHFFFAOYSA-N	CKAJHWFHHFSCDT	C(CC(=O)O)C(C(=O)O)NC(=O)C(CC(=O)O)N	C9H14N2O7	262.0801008	Aspartate Glutamate dipeptide	✔	4130574	HMDB0028752	—	—	Organic compounds	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Dipeptides	Aliphatic acyclic compounds	N-acyl amines (FA0802), Fatty Acyls (FA), Fatty amides (FA08)	—	POLAR	WAX, WCX	NA_NA, WAX_3, WCX_1	PHE	LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✘	2
48954	CKLJMWTZIZZHCS-REOHCLBHSA-N	CKLJMWTZIZZHCS	C([C@@H](C(=O)[O-])[NH3+])C(=O)O	C4H7NO4	133.0375077	(R)-2-aminosuccinate	✔	5960, 44367445, 139060126	HMDB0000191	D00013, C00049	CHEBI:17053	Organic compounds	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Aspartic acid and derivatives	Aliphatic acyclic compounds	Fatty Acids and Conjugates (FA01), Dicarboxylic acids (FA0117), Fatty Acyls (FA)	—	POLAR	WAX, WCX	NA_NA, WAX_1, WAX_2, WAX_3, WAX_4, WCX_1, WCX_3, WCX_4	AMD, PHE	DIMSn, LCMSMS, NMR	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	1, 2
48955	CKLJMWTZIZZHCS-UHFFFAOYSA-N	CKLJMWTZIZZHCS	[H+].[H+].C(C(C(=O)[O-])N)C(=O)[O-]	C4H7NO4	133.0375077	2KZ	✔	424, 23443619, 57397078	HMDB0062501, HMDB0062186	—	CHEBI:22660	Organic compounds	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Aspartic acid and derivatives	Aliphatic acyclic compounds	Fatty Acids and Conjugates (FA01), Dicarboxylic acids (FA0117), Fatty Acyls (FA)	—	POLAR	WAX, WCX	NA_NA, WAX_1, WAX_2, WAX_3, WCX_1, WCX_3	AMD, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
48956	CKLJMWTZIZZHCS-UWTATZPHSA-N	CKLJMWTZIZZHCS	C([C@H](C(=O)[O-])[NH3+])C(=O)O	C4H7NO4	133.0375077	D-Aspartic Acid	✔	83887, 139148725	HMDB0006483	C00402	CHEBI:17364	Organic compounds	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Aspartic acid and derivatives	Aliphatic acyclic compounds	Fatty Acids and Conjugates (FA01), Dicarboxylic acids (FA0117), Fatty Acyls (FA)	—	POLAR	WAX, WCX	NA_NA, WAX_2, WAX_3, WCX_1, WCX_3	AMD, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
48960	CKTSBUTUHBMZGZ-SHYZEUOFSA-N	CKTSBUTUHBMZGZ	C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O	C9H13N3O4	227.0906059	1-(2-Deoxy-beta-D-ribofuranosyl)cytosine	✔	13711	HMDB0000014	C00881	CHEBI:15698	Organic compounds	Nucleosides, nucleotides, and analogues	Pyrimidine nucleosides	Pyrimidine 2'-deoxyribonucleosides	Pyrimidine 2'-deoxyribonucleosides	Aromatic heteromonocyclic compounds	—	—	POLAR	WAX, WCX	NA_NA, WAX_1, WCX_1	AMD, PHE	LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✘	✔	2
49013	COLNVLDHVKWLRT-QMMMGPOBSA-N	COLNVLDHVKWLRT	C1=CC=C(C=C1)C[C@@H](C(=O)[O-])[NH3+]	C9H11NO2	165.0789786	L-Phenylalanine	✔	6140, 6925665	HMDB0000159	D00021, C00079	CHEBI:17295, CHEBI:58095	Organic compounds	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Phenylalanine and derivatives	Aromatic homomonocyclic compounds	—	—	POLAR	CRUDE, WAX, WCX	CRUDE_0, NA_NA, WAX_1, WAX_2, WAX_3, WAX_4, WCX_1, WCX_2, WCX_4	AMD, PHE	DIMSn, GC-MS, LCMSMS, NMR	NEGATIVE, POSITIVE	✔	✔	✔	✔	✔	—	✔	✔	1, 2
49041	CQOVPNPJLQNMDC-ZETCQYMHSA-N	CQOVPNPJLQNMDC	C1=C(NC=N1)C[C@@H](C(=O)[O-])NC(=O)CC[NH3+]	C9H14N4O3	226.1065903	L-Carnosine	✔	439224, 6992100	HMDB0000033	C00386	CHEBI:15727, CHEBI:57485	Organic compounds	Organic acids and derivatives	Peptidomimetics	Hybrid peptides	Hybrid peptides	Aromatic heteromonocyclic compounds	—	—	POLAR	WAX, WCX	NA_NA, WAX_1, WAX_2, WCX_1, WCX_2, WCX_3	AMD, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
49105	CVSVTCORWBXHQV-UHFFFAOYSA-N	CVSVTCORWBXHQV	CN(CC(=O)O)C(=N)N	C4H9N3O2	131.0694765	[[Amino(imino)methyl](methyl)amino]acetate	✔	586	HMDB0000064	C00300	CHEBI:57947, CHEBI:16919	Organic compounds	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Alpha amino acids and derivatives	Aliphatic acyclic compounds	—	—	POLAR	WAX	WAX_3	PHE	DIMSn	POSITIVE	✔	✘	✔	✔	✔	—	✘	✔	2
49123	CXMXRPHRNRROMY-UHFFFAOYSA-N	CXMXRPHRNRROMY	C(CCCCC(=O)O)CCCC(=O)O	C10H18O4	202.1205091	Decanedioate	✔	5192	HMDB0000792	C08277	—	Organic compounds	Lipids and lipid-like molecules	Fatty Acyls	Fatty acids and conjugates	Medium-chain fatty acids	Aliphatic acyclic compounds	Dicarboxylic acids (FA0117), Fatty Acids and Conjugates (FA01), Fatty Acyls (FA)	—	APOLAR, POLAR	C18, WAX, WCX	C18_2, C18_3, WAX_3, WCX_2	AMD, C30	LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✘	2
49212	DCXXMTOCNZCJGO-UHFFFAOYSA-N	DCXXMTOCNZCJGO	CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC	C57H110O6	890.8302412	TAG(54:0)	✔	11146	HMDB0005393	—	CHEBI:45956	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	AMP_1, AMP_4, NA_NA	C30	LCMSMS	POSITIVE	✔	✘	✔	✔	✔	—	✔	✘	2
49213	DCXYFEDJOCDNAF-REOHCLBHSA-N	DCXYFEDJOCDNAF	C([C@@H](C(=O)[O-])[NH3+])C(=O)N	C4H8N2O3	132.0534921	Aspartamate	✔	6267, 6992089	HMDB0000168	C00152	CHEBI:58048, CHEBI:17196	Organic compounds	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Asparagine and derivatives	Aliphatic acyclic compounds	Fatty amides (FA08), Fatty Acids and Conjugates (FA01), Fatty Acyls (FA)	—	POLAR	CRUDE, WAX, WCX	CRUDE_0, NA_NA, WAX_1, WAX_2, WCX_1, WCX_4	AMD, PHE	DIMSn, GC-MS, LCMSMS, NMR	NEGATIVE, POSITIVE	✔	✔	✔	✔	✔	—	✔	✔	1, 2
49236	DEFJQIDDEAULHB-QWWZWVQMSA-N	DEFJQIDDEAULHB	C[C@H](C(=O)N[C@H](C)C(=O)[O-])[NH3+]	C6H12N2O3	160.0847923	D-Alanyl-D-alanine	✔	5460362, 6992112	HMDB0003459, HMDB0028680	—	CHEBI:16576, CHEBI:57822	Organic compounds	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Dipeptides	Aliphatic acyclic compounds	—	—	POLAR	WAX, WCX	NA_NA, WAX_1, WCX_1	AMD	LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✘	✔	2

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Summary