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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
54457	TUNFSRHWOTWDNC-UHFFFAOYSA-N	TUNFSRHWOTWDNC	CCCCCCCCCCCCCC(=O)O	C14H28O2	228.2089301	n-Tetradecanoate	✔	11005	HMDB0000806	C06424	CHEBI:28875	Organic compounds	Lipids and lipid-like molecules	Fatty Acyls	Fatty acids and conjugates	Long-chain fatty acids	Aliphatic acyclic compounds	Straight chain fatty acids (FA0101), Fatty Acids and Conjugates (FA01), Fatty Acyls (FA)	—	APOLAR, POLAR	AMP, WAX, WCX	AMP_1, AMP_3, AMP_4, NA_NA, WAX_1, WAX_2, WAX_3, WAX_4, WCX_1, WCX_2, WCX_3, WCX_4	AMD, C30, PHE	DIMSn, LCMSMS	NEGATIVE	✔	✘	✔	✔	✔	—	✔	✘	2
54470	TVIDDXQYHWJXFK-UHFFFAOYSA-N	TVIDDXQYHWJXFK	C(CCCCCC(=O)O)CCCCC(=O)O	C12H22O4	230.1518092	n-Dodecane-a,w-dioate	✔	12736	HMDB0000623	C02678	CHEBI:4676	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	AMP, WAX, WCX	AMP_4, NA_NA, WAX_3, WCX_1	AMD, C30, PHE	LCMSMS	NEGATIVE	✔	✘	✔	✔	✔	—	✔	✔	2
54479	TWBYWOBDOCUKOW-UHFFFAOYSA-N	TWBYWOBDOCUKOW	C1=CN=CC=C1C(=O)O	C6H5NO2	123.0320284	UNL	✔	5922	HMDB0060665	C07446	CHEBI:6032	Organic compounds	Organoheterocyclic compounds	Pyridines and derivatives	Pyridinecarboxylic acids and derivatives	Pyridinecarboxylic acids	Aromatic heteromonocyclic compounds	—	—	POLAR	WAX, WCX	NA_NA, WAX_1, WAX_2, WAX_3, WCX_1	AMD, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
54534	UAUDZVJPLUQNMU-KTKRTIGZSA-N	UAUDZVJPLUQNMU	CCCCCCCC/C=C\CCCCCCCCCCCC(=O)N	C22H43NO	337.334465	(Z)-13-docosenamide	✔	5365371	—	—	—	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, AMP_4, C18_2, C18_3, 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	POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
54552	UBORTCNDUKBEOP-UUOKFMHZSA-N	UBORTCNDUKBEOP	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)NC2=O	C10H12N4O6	284.0756841	9-D-Ribofuranosylxanthine	✔	64959	HMDB0000299	C01762	CHEBI:18107	Organic compounds	Nucleosides, nucleotides, and analogues	Purine nucleosides	Undefined	Purine nucleosides	Aromatic heteropolycyclic compounds	—	—	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
54588	UDMBCSSLTHHNCD-KQYNXXCUSA-N	UDMBCSSLTHHNCD	C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N	C10H14N5O7P	347.0630848	Adenosine-5'-monophosphorate	✔	6083	HMDB0000045	C00020, D02769	CHEBI:16027	Organic compounds	Nucleosides, nucleotides, and analogues	Purine nucleotides	Purine ribonucleotides	Purine ribonucleoside monophosphates	Aromatic heteropolycyclic compounds	—	—	POLAR	CRUDE, WAX, WCX	CRUDE_0, NA_NA, WAX_4, WCX_1, WCX_2, WCX_3	AMD, PHE	DIMSn, GC-MS, LCMSMS	NEGATIVE, POSITIVE	✔	✔	✔	✔	✔	—	✔	✔	2
54632	UGQMRVRMYYASKQ-KQYNXXCUSA-N	UGQMRVRMYYASKQ	C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O	C10H12N4O5	268.0807695	Hypoxanthine-9-beta-delta-ribofuranoside	✔	135398641	HMDB0000195	D00054, C00294	CHEBI:17596	Organic compounds	Nucleosides, nucleotides, and analogues	Purine nucleosides	Undefined	Purine nucleosides	Aromatic heteropolycyclic compounds	—	—	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
54642	UHDGCWIWMRVCDJ-XVFCMESISA-N	UHDGCWIWMRVCDJ	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O	C9H13N3O5	243.0855205	4-Amino-1-Beta-D-Ribofuranosyl-2(1h)-Pyrimidinone	✔	6175	HMDB0000089	D07769, C00475	CHEBI:17562	Organic compounds	Nucleosides, nucleotides, and analogues	Pyrimidine nucleosides	Undefined	Pyrimidine nucleosides	Aromatic heteromonocyclic compounds	—	—	POLAR	WAX, WCX	NA_NA, WAX_1, WAX_2, WCX_1, WCX_2	AMD, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
54678	UIZLUZTVNFGFMX-UHFFFAOYSA-N	UIZLUZTVNFGFMX	CCCCCC(=O)CCC1C(CC(C1CCC(=O)O)O)O	C16H28O5	300.193674	3-[3,5-dihydroxy-2-(3-ketooctyl)cyclopentyl]propionic acid	✔	53393990	—	—	—	Organic compounds	Lipids and lipid-like molecules	Fatty Acyls	Eicosanoids	Prostaglandins and related compounds	Aliphatic homomonocyclic compounds	Prostaglandins (FA0301), Fatty Acyls (FA), Eicosanoids (FA03)	—	POLAR	WAX	WAX_3	AMD	LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✘	✘	2
54759	UOOOPKANIPLQPU-XVFCMESISA-N	UOOOPKANIPLQPU	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)O	C9H14N3O8P	323.0518514	Cytidine 3'-phosphate	✔	66535	—	C05822	CHEBI:53013	Organic compounds	Organic oxygen compounds	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	Pentose phosphates	Aromatic heteromonocyclic compounds	—	—	POLAR	WAX, WCX	WAX_4, WCX_1	AMD, PHE	DIMSn, LCMSMS	NEGATIVE	✔	✘	✔	✔	✔	—	✔	✔	2
54855	UVOIUTYXLKCPEC-LAPDZXRHSA-N	UVOIUTYXLKCPEC	CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(/C=C/CCCCCCCCCCC)O	C40H79NO3	621.6059954	—	✔	138275683	—	—	—	Organic compounds	Organic oxygen compounds	Organooxygen compounds	Alcohols and polyols	Secondary alcohols	Aliphatic acyclic compounds	—	—	APOLAR, POLAR	AMP, C18, WCX	AMP_1, AMP_3, C18_1, C18_2, NA_NA, WCX_1	C30, PHE	LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✘	2
54987	VGONTNSXDCQUGY-RRKCRQDMSA-N	VGONTNSXDCQUGY	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CNC3=O)CO)O	C10H12N4O4	252.0858549	delta-Ino	✔	135398593	HMDB0000071	C05512	CHEBI:28997	Organic compounds	Nucleosides, nucleotides, and analogues	Purine nucleosides	Purine 2'-deoxyribonucleosides	Purine 2'-deoxyribonucleosides	Aromatic heteropolycyclic compounds	—	—	POLAR	WAX, WCX	NA_NA, WAX_1, WCX_1	AMD, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
55172	VVLXCWVSSLFQDS-QWRGUYRKSA-N	VVLXCWVSSLFQDS	C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O	C14H18N2O6	310.1164863	N-L-gamma-Glutamyl-L-tyrosine	✔	94340	HMDB0011741	—	CHEBI:82969	Organic compounds	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Tyrosine and derivatives	Aromatic homomonocyclic compounds	Dicarboxylic acids (FA0117)	—	POLAR	WAX, WCX	NA_NA, WAX_1, WAX_2, WAX_3, WAX_4, WCX_1	AMD, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✘	2
55277	WBYWAXJHAXSJNI-VOTSOKGWSA-N	WBYWAXJHAXSJNI	C1=CC=C(C=C1)/C=C/C(=O)O	C9H8O2	148.0524295	(2E)-2-Phenyl-2-propenoic acid	✔	444539	HMDB0000930	C00423, C10438	CHEBI:27386, CHEBI:35697	Organic compounds	Phenylpropanoids and polyketides	Cinnamic acids and derivatives	Cinnamic acids	Cinnamic acids	Aromatic homomonocyclic compounds	—	—	POLAR	WAX, WCX	NA_NA, WAX_1, WCX_1, WCX_2, WCX_3, WCX_4	AMD, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✘	✔	2
55287	WCPTXJJVVDAEMW-XVFCMESISA-N	WCPTXJJVVDAEMW	C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)OP(=O)(O1)O	C9H12N3O7P	305.0412867	3',5'-Cyclic CMP	✔	19236	—	C00941	CHEBI:17065	Organic compounds	Organic oxygen compounds	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	Pentose phosphates	Aromatic heteropolycyclic compounds	—	—	POLAR	WAX, WCX	NA_NA, WAX_2, WAX_3, WAX_4, WCX_1	AMD, PHE	DIMSn, LCMSMS	NEGATIVE	✔	✘	✔	✔	✔	—	✔	✘	2
55332	WHBMMWSBFZVSSR-GSVOUGTGSA-N	WHBMMWSBFZVSSR	C[C@H](CC(=O)O)O	C4H8O3	104.0473441	(R)-(-)-beta-Hydroxybutyrate	✔	92135	HMDB0000011	C01089	CHEBI:17066	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), Fatty Acyls (FA)	—	POLAR	WAX, WCX	NA_NA, WAX_1, WAX_2, WAX_3, WCX_1	AMD	LCMSMS	NEGATIVE	✔	✘	✔	✔	✔	—	✔	✔	2
55338	WHOOUMGHGSPMGR-UHFFFAOYSA-N	WHOOUMGHGSPMGR	C1=CC=C2C(=C1)C(=CN2)CC=O	C10H9NO	159.0684139	1H-indole-3-acetaldehyde	✔	800	HMDB0001190	C00637	CHEBI:18086	Organic compounds	Organoheterocyclic compounds	Indoles and derivatives	Indoles	3-alkylindoles	Aromatic heteropolycyclic compounds	—	—	POLAR	WAX, WCX	NA_NA, WAX_1, WCX_1, WCX_3	AMD, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
55341	WHUUTDBJXJRKMK-UHFFFAOYSA-N	WHUUTDBJXJRKMK	C(CC(=O)O)C(C(=O)[O-])[NH3+]	C5H9NO4	147.0531578	DL-Glutamic acid	✔	611, 57397101	HMDB0060475	C00302, D04341	CHEBI:18237, CHEBI:53373	Organic compounds	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Glutamic acid and derivatives	Aliphatic acyclic compounds	Amino fatty acids (FA0110), Dicarboxylic acids (FA0117), 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
55342	WHUUTDBJXJRKMK-VKHMYHEASA-N	WHUUTDBJXJRKMK	[H+].C(CC(=O)O)[C@@H](C(=O)[O-])N	C5H9NO4	147.0531578	(S)-Glutamic acid	✔	33032, 44272391, 88747398	HMDB0000148	C00025, D00007	CHEBI:53374, CHEBI:16015	Organic compounds	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Glutamic acid and derivatives	Aliphatic acyclic compounds	Amino fatty acids (FA0110), Dicarboxylic acids (FA0117), Fatty Acyls (FA), Fatty Acids and Conjugates (FA01)	—	POLAR	CRUDE, WAX, WCX	CRUDE_0, NA_NA, WAX_1, WAX_2, WAX_3, WAX_4, WCX_1, WCX_3, WCX_4	AMD, PHE	DIMSn, GC-MS, LCMSMS, NMR	NEGATIVE, POSITIVE	✔	✔	✔	✔	✔	—	✔	✔	1, 2
55426	WNLRTRBMVRJNCN-UHFFFAOYSA-N	WNLRTRBMVRJNCN	[H+].[H+].C(CCC(=O)[O-])CC(=O)[O-]	C6H10O4	146.0579088	Kyselina adipova	✔	196, 22494954	HMDB0000448	D08839, C06104	CHEBI:30832	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)	—	POLAR	WAX, WCX	NA_NA, WAX_2, WAX_3, WAX_4, WCX_1, WCX_4	AMD, PHE	DIMSn, LCMSMS	NEGATIVE	✔	✘	✔	✔	✔	—	✔	✔	2
55460	WPYMKLBDIGXBTP-UHFFFAOYSA-N	WPYMKLBDIGXBTP	[H+].C1=CC=C(C=C1)C(=O)[O-]	C7H6O2	122.0367794	Benzenemethanoate	✔	243, 20144841	HMDB0001870	D00038, C00180, C00539	CHEBI:30746	Organic compounds	Benzenoids	Benzene and substituted derivatives	Benzoic acids and derivatives	Benzoic acids	Aromatic homomonocyclic compounds	—	—	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, POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
55464	WQEPLUUGTLDZJY-UHFFFAOYSA-N	WQEPLUUGTLDZJY	CCCCCCCCCCCCCCC(=O)O	C15H30O2	242.2245802	Pentadecylic acid	✔	13849	HMDB0000826	C16537	—	Organic compounds	Lipids and lipid-like molecules	Fatty Acyls	Fatty acids and conjugates	Long-chain fatty acids	Aliphatic acyclic compounds	Straight chain fatty acids (FA0101), Fatty Acids and Conjugates (FA01), Fatty Acyls (FA)	—	APOLAR, POLAR	AMP, WAX, WCX	AMP_1, AMP_3, AMP_4, NA_NA, WAX_1, WAX_2, WAX_3, WAX_4, WCX_1, WCX_2, WCX_3, WCX_4	AMD, C30, PHE	DIMSn, LCMSMS	NEGATIVE	✔	✘	✔	✔	✔	—	✘	✘	2
55469	WQMBCGHXXVLQTE-CFVMTHIKSA-N	WQMBCGHXXVLQTE	C[C@]12CCCC(=C)[C@@H]1C[C@@](CC2)(C(=C)C(=O)O)O	C15H22O3	250.1568946	2-[(2S,4aR,8aS)-4a-methyl-8-methylidene-2-oxidanyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid	✔	23757244	—	—	—	Organic compounds	Lipids and lipid-like molecules	Prenol lipids	Sesquiterpenoids	Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids	Aliphatic homopolycyclic compounds	C15 isoprenoids (sesquiterpenes) (PR0103), Eudesmane sesquiterpenoids (PR010319), Cycloeudesmane sesquiterpenoids (PR010323), Prenol Lipids (PR)	—	POLAR	WAX, WCX	NA_NA, WAX_2, WAX_4, WCX_1, WCX_2	AMD, PHE	LCMSMS	NEGATIVE	✔	✘	✔	✔	✔	—	✔	✘	2
55471	WQXNXVUDBPYKBA-YFKPBYRVSA-N	WQXNXVUDBPYKBA	CC1=[NH+]CC[C@H](N1)C(=O)[O-]	C6H10N2O2	142.0742276	4CS	✔	126041, 6993223, 137208342	—	C06231	CHEBI:58515, CHEBI:27592	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_2, WCX_4	AMD, PHE	LCMSMS	POSITIVE	✔	✘	✔	✔	✔	—	✘	✔	2
55536	WUUGFSXJNOTRMR-IOSLPCCCSA-N	WUUGFSXJNOTRMR	CSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O	C11H15N5O3S	297.0895605	Methylthioadenosine	✔	439176	HMDB0001173	C00170	CHEBI:17509	Organic compounds	Nucleosides, nucleotides, and analogues	5'-deoxyribonucleosides	5'-deoxy-5'-thionucleosides	5'-deoxy-5'-thionucleosides	Aromatic heteropolycyclic compounds	—	—	POLAR	WAX, WCX	NA_NA, WAX_1, WCX_1, WCX_2, WCX_4	AMD, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2

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