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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
50384	HNXQXTQTPAJEJL-UHFFFAOYSA-N	HNXQXTQTPAJEJL	C1=CN=C2C(=N1)C(=O)NC(=N2)N	C6H5N5O	163.0494098	2-amino-4-oxopteridine	✔	135398660	HMDB0000802	C00715	CHEBI:18265, CHEBI:37105	Organic compounds	Organoheterocyclic compounds	Pteridines and derivatives	Pterins and derivatives	Pterins and derivatives	Aromatic heteropolycyclic compounds	—	—	POLAR	WAX, WCX	NA_NA, WAX_1, WCX_1	AMD, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✘	✔	2
50408	HPHXOIULGYVAKW-IOSLPCCCSA-N	HPHXOIULGYVAKW	CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CNC3=O)CO)O	C11H14N4O5	282.0964196	9-[(2R,3R,4R,5R)-5-(hydroxymethyl)-3-methoxy-4-oxidanyl-oxolan-2-yl]-3H-purin-6-one	✔	135412763	—	—	CHEBI:68467	Organic compounds	Nucleosides, nucleotides, and analogues	Purine nucleosides	Undefined	Purine nucleosides	Aromatic heteropolycyclic compounds	—	—	POLAR	WAX, WCX	NA_NA, WAX_1, WCX_1	AMD, PHE	LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✘	2
50441	HSCJRCZFDFQWRP-ABVWGUQPSA-N	HSCJRCZFDFQWRP	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)CO)O)O)O)O)O	C15H24N2O17P2	566.0550213	Uridine 5'-pyrophosphate D-galactosyl ester	✔	18068	HMDB0000302	—	CHEBI:67119	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	DIMSn, LCMSMS	NEGATIVE	✔	✘	✔	✔	✔	—	✘	✔	2
50442	HSCJRCZFDFQWRP-JZMIEXBBSA-N	HSCJRCZFDFQWRP	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)CO)O)O)O)O)O	C15H24N2O17P2	566.0550213	UDP-glucose	✔	8629	—	C00029	CHEBI:52249, CHEBI:46229	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	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
50443	HSCJRCZFDFQWRP-LPTOLDDLSA-N	HSCJRCZFDFQWRP	C1=CN(C(=O)NC1=O)[C@@H]2[C@H]([C@H]([C@@H](O2)COP(=O)(O)OP(=O)(O)OC3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)O)O	C15H24N2O17P2	566.0550213	Uridine 5'-diphosphoglucose	✔	53477679	HMDB0060079, HMDB0000286	—	—	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	LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✘	2
50445	HSCJRCZFDFQWRP-UHFFFAOYSA-N	HSCJRCZFDFQWRP	C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O	C15H24N2O17P2	566.0550213	UDP-D-Galactose dianion	✔	1166	HMDB0062573	—	—	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
50446	HSEMFIZWXHQJAE-UHFFFAOYSA-N	HSEMFIZWXHQJAE	CCCCCCCCCCCCCCCC(=O)N	C16H33NO	255.2562147	Palmitamide	✔	69421	HMDB0012273	—	CHEBI:74475	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, WAX, WCX	AMP_4, NA_NA, WAX_2, WAX_4, WCX_1, WCX_2, WCX_3, WCX_4	C30, PHE	DIMSn, LCMSMS	POSITIVE	✔	✘	✔	✔	✔	—	✘	✔	2
50507	HXEACLLIILLPRG-UHFFFAOYSA-N	HXEACLLIILLPRG	C1CC[NH2+]C(C1)C(=O)[O-]	C6H11NO2	129.0789786	(+/-)-Pipecolate	✔	849, 25200477	HMDB0000070, HMDB0062767	—	CHEBI:17964	Organic compounds	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Alpha amino acids	Aliphatic heteromonocyclic compounds	—	—	POLAR	WAX, WCX	NA_NA, WAX_1, WCX_1, WCX_2, WCX_3, WCX_4	AMD, PHE	DIMSn, LCMSMS	POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
50508	HXEACLLIILLPRG-YFKPBYRVSA-N	HXEACLLIILLPRG	C1CC[NH2+][C@@H](C1)C(=O)[O-]	C6H11NO2	129.0789786	(S)-Piperidine-2-carboxylic acid	✔	439227, 6931663	HMDB0000716	C00408	CHEBI:30913, CHEBI:61185	Organic compounds	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	L-alpha-amino acids	Aliphatic heteromonocyclic compounds	—	—	POLAR	WAX, WCX	NA_NA, WAX_1, WCX_1, WCX_2, WCX_3	AMD, PHE	DIMSn, LCMSMS	POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
50609	ICWGMOFDULMCFL-SJCQXOIGSA-N	ICWGMOFDULMCFL	CCCCCCCCCCCCCCCCC(=O)NC(CO)C(/C=C/CCCCCCCCCCCCC)O	C35H69NO3	551.5277451	N-[(E)-1,3-bis(oxidanyl)octadec-4-en-2-yl]heptadecanamide	✔	11664003	—	—	—	Organic compounds	Lipids and lipid-like molecules	Sphingolipids	Ceramides	Long-chain ceramides	Aliphatic acyclic compounds	N-acyl amines (FA0802), Ceramides (SP02), Fatty Acyls (FA), Fatty amides (FA08), Sphingolipids (SP)	—	APOLAR, POLAR	AMP, C18, WCX	AMP_1, AMP_4, C18_2, C18_3, NA_NA, WCX_1	C30, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
50632	IERHLVCPSMICTF-XVFCMESISA-N	IERHLVCPSMICTF	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O	C9H14N3O8P	323.0518514	N3-Protonated Cytidine-5'-Monophosphate	✔	6131	HMDB0000095	C00055	CHEBI:17361	Organic compounds	Nucleosides, nucleotides, and analogues	Pyrimidine nucleotides	Pyrimidine ribonucleotides	Pyrimidine ribonucleoside monophosphates	Aromatic heteromonocyclic compounds	—	—	POLAR	WAX, WCX	NA_NA, WAX_1, WAX_4, WCX_1	AMD, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
50783	IQFYYKKMVGJFEH-XLPZGREQSA-N	IQFYYKKMVGJFEH	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O	C10H14N2O5	242.0902716	Thymidine-5'-Monophosphate	✔	5789	HMDB0000273	C00214	CHEBI:17748	Organic compounds	Nucleosides, nucleotides, and analogues	Pyrimidine nucleosides	Pyrimidine 2'-deoxyribonucleosides	Pyrimidine 2'-deoxyribonucleosides	Aromatic heteromonocyclic compounds	—	—	POLAR	WCX	NA_NA, WCX_1	AMD, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
50845	IVBULNXGVIHEKN-UHFFFAOYSA-N	IVBULNXGVIHEKN	CCCCCCCCCCCCCCCC(=O)NC(CO)C(C(CCCCCCCCCCCCCC)O)O	C34H69NO4	555.5226597	Armillaramide	✔	9807776	HMDB0037105	—	—	Organic compounds	Lipids and lipid-like molecules	Sphingolipids	Ceramides	Phytoceramides	Aliphatic acyclic compounds	N-acyl amines (FA0802), N-acyl-4-hydroxysphinganines (phytoceramides) (SP0203), Fatty Acyls (FA), Fatty amides (FA08), Sphingolipids (SP)	—	APOLAR	AMP, C18	AMP_1, AMP_4, C18_2, C18_3, NA_NA	C30	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✘	2
50914	JAZBEHYOTPTENJ-JLNKQSITSA-N	JAZBEHYOTPTENJ	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O	C20H30O2	302.2245802	Icosapent (INN)	✔	446284	HMDB0001999	D08061, C06428	CHEBI:28364	Organic compounds	Lipids and lipid-like molecules	Fatty Acyls	Fatty acids and conjugates	Long-chain fatty acids	Aliphatic acyclic compounds	Unsaturated fatty acids (FA0103), Straight chain fatty acids (FA0101), Fatty Acids and Conjugates (FA01), Fatty Acyls (FA)	—	APOLAR, POLAR	WAX, WCX	NA_NA, WAX_1, WAX_2, WCX_1, WCX_2, WCX_3	AMD, C30, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
50919	JBFYFLXEJFQWMU-WDSKDSINSA-N	JBFYFLXEJFQWMU	C(CC(=O)N[C@@H](CCC(=O)N)C(=O)O)[C@@H](C(=O)O)N	C10H17N3O6	275.1117353	N-L-gamma-glutamyl-L-Glutamine	✔	150914	HMDB0011738	C05283	CHEBI:73707	Organic compounds	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Dipeptides	Aliphatic acyclic compounds	Dicarboxylic acids (FA0117), Fatty Acids and Conjugates (FA01), N-acyl amines (FA0802), Fatty Acyls (FA), Fatty amides (FA08)	—	POLAR	WAX, WCX	NA_NA, WAX_1, WAX_2, WAX_3, WAX_4, WCX_1	AMD, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✘	2
50941	JDHILDINMRGULE-LURJTMIESA-N	JDHILDINMRGULE	CN1C=NC=C1C[C@@H](C(=O)[O-])[NH3+]	C7H11N3O2	169.0851266	N(pi)-Methyl-L-histidine	✔	64969, 6971061	HMDB0000479	C01152	CHEBI:27596	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, WCX_1, WCX_2, WCX_3, WCX_4	AMD, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
51025	JJMDCOVWQOJGCB-UHFFFAOYSA-N	JJMDCOVWQOJGCB	C(CC[NH3+])CC(=O)[O-]	C5H11NO2	117.0789786	d-amino-N-valeric acid	✔	138, 6992101	HMDB0003355	C00431	CHEBI:356010, CHEBI:15887	Organic compounds	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Delta amino acids and derivatives	Aliphatic acyclic compounds	Straight chain fatty acids (FA0101), Fatty Acyls (FA), Fatty Acids and Conjugates (FA01)	—	APOLAR, POLAR	AMP, C18, WAX, WCX	AMP_4, C18_2, C18_3, NA_1, NA_NA, WAX_1, WAX_2, WAX_3, WAX_4, WCX_1, WCX_2, WCX_4	AMD, C30, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
51108	JPIJQSOTBSSVTP-GBXIJSLDSA-N	JPIJQSOTBSSVTP	C([C@H]([C@@H](C(=O)O)O)O)O	C4H8O5	136.0371734	threonate	✔	151152	HMDB0000943	—	CHEBI:49059	Organic compounds	Organic oxygen compounds	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	Sugar acids and derivatives	Aliphatic acyclic compounds	Fatty Acids and Conjugates (FA01), Fatty Acyls (FA)	—	POLAR	WAX	NA_NA, WAX_1, WAX_2	AMD, PHE	DIMSn, LCMSMS	NEGATIVE	✔	✘	✔	✔	✔	—	✔	✘	2
51323	KDXKERNSBIXSRK-UHFFFAOYSA-N	KDXKERNSBIXSRK	C(CC[NH3+])CC(C(=O)[O-])N	C6H14N2O2	146.1055277	D-Lysine	✔	866, 5248709	HMDB0142894	—	CHEBI:25094	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, WCX_2, WCX_3	AMD, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
51324	KDXKERNSBIXSRK-YFKPBYRVSA-N	KDXKERNSBIXSRK	[H+].C(CCN)C[C@@H](C(=O)[O-])N	C6H14N2O2	146.1055277	D-Lysine	✔	5962, 71774817, 122198194	HMDB0000182	C00047	CHEBI:18019	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	CRUDE, WAX, WCX	CRUDE_0, NA_NA, WAX_1, WCX_1, WCX_2, WCX_3	AMD, PHE	DIMSn, GC-MS, LCMSMS, NMR	NEGATIVE, POSITIVE	✔	✔	✔	✔	✔	—	✔	✔	1, 2
51325	KDYFGRWQOYBRFD-UHFFFAOYSA-N	KDYFGRWQOYBRFD	[H+].[H+].C(CC(=O)[O-])C(=O)[O-]	C4H6O4	118.0266087	Asuccin	✔	1110, 21952380	HMDB0000254	C00042	CHEBI:15741	Organic compounds	Organic acids and derivatives	Carboxylic acids and derivatives	Dicarboxylic acids and derivatives	Dicarboxylic acids 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_2, WCX_3, WCX_4	AMD, PHE	DIMSn, LCMSMS	NEGATIVE	✔	✘	✔	✔	✔	—	✔	✔	2
51385	KHWCHTKSEGGWEX-RRKCRQDMSA-N	KHWCHTKSEGGWEX	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O	C10H14N5O6P	331.0681702	Deoxyadenylic acid	✔	12599	HMDB0000905	C00360	CHEBI:17713	Organic compounds	Nucleosides, nucleotides, and analogues	Purine nucleotides	Purine deoxyribonucleotides	Purine 2'-deoxyribonucleoside monophosphates	Aromatic heteropolycyclic compounds	—	—	POLAR	WAX	NA_NA, WAX_4	AMD, PHE	LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✘	✔	2
51388	KIDHWZJUCRJVML-UHFFFAOYSA-N	KIDHWZJUCRJVML	C(CCN)CN	C4H12N2	88.10004839	Putrescine	✔	1045	HMDB0001414	C02896, C00134	CHEBI:17148	Organic compounds	Organic nitrogen compounds	Organonitrogen compounds	Amines	Monoalkylamines	Aliphatic acyclic compounds	—	—	POLAR	CRUDE, WAX, WCX	CRUDE_0, NA_NA, WAX_1, WAX_2, WCX_1, WCX_4	AMD, PHE	DIMSn, GC-MS, NMR	POSITIVE	✔	✔	✔	✔	✔	—	✘	✔	1, 2
51433	KLLGGGQNRTVBSU-JDTPQGGVSA-N	KLLGGGQNRTVBSU	CC/C=C\CC(/C=C/C=C\CCCCCCCC(=O)O)O	C18H30O3	294.2194948	13-OH-9Z,11E,15Z-octadecatrienoate	✔	10469728	HMDB0010203	—	CHEBI:72641	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), Hydroxy fatty acids (FA0105), Unsaturated fatty acids (FA0103), Fatty Acyls (FA)	—	APOLAR, POLAR	AMP, WAX, WCX	AMP_2, NA_NA, WAX_2, WAX_3, WCX_1, WCX_2	AMD, C30, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
51468	KPGXRSRHYNQIFN-UHFFFAOYSA-N	KPGXRSRHYNQIFN	[H+].[H+].C(CC(=O)[O-])C(=O)C(=O)[O-]	C5H6O5	146.0215233	2-Oxo-1,5-pentanedioate	✔	51, 156274072	HMDB0000208	C00026	CHEBI:30915	Organic compounds	Organic acids and derivatives	Keto acids and derivatives	Gamma-keto acids and derivatives	Gamma-keto acids and derivatives	Aliphatic acyclic compounds	Dicarboxylic acids (FA0117)	—	POLAR	WCX	WCX_1	AMD	LCMSMS	NEGATIVE	✔	✘	✔	✔	✔	—	✘	✘	2

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