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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
52515	NPDSHTNEKLQQIJ-ZJHFMPGASA-N	NPDSHTNEKLQQIJ	CCCCC/C=C\C=C\C(CCCCCCCC(=O)O)O	C18H32O3	296.2351449	9-Hydroxy-10,12-octadecadienoic acid	✔	5282944	HMDB0062652	—	CHEBI:68946, CHEBI:72651	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_1, NA_1, NA_NA, WAX_2, WAX_3, WAX_4, WCX_1, WCX_2	AMD, C30, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
52519	NPOAOTPXWNWTSH-UHFFFAOYSA-N	NPOAOTPXWNWTSH	CC(CC(=O)O)(CC(=O)O)O	C6H10O5	162.0528234	Meglutol (USAN/INN)	✔	1662	HMDB0000355, HMDB0059737	C03761, D04897	CHEBI:16831	Organic compounds	Lipids and lipid-like molecules	Fatty Acyls	Fatty acids and conjugates	Hydroxy fatty acids	Aliphatic acyclic compounds	Branched fatty acids (FA0102), Dicarboxylic acids (FA0117), Hydroxy fatty acids (FA0105), Fatty Acyls (FA), Fatty Acids and Conjugates (FA01)	—	POLAR	WAX, WCX	NA_NA, WAX_3, WCX_1	AMD, PHE	DIMSn, LCMSMS	NEGATIVE	✔	✘	✔	✔	✔	—	✔	✔	2
52565	NTNWOCRCBQPEKQ-YFKPBYRVSA-N	NTNWOCRCBQPEKQ	CN=C(N)NCCC[C@@H](C(=O)[O-])[NH3+]	C7H16N4O2	188.1273258	NG-monomethyl-L-argine	✔	132862, 46906075	HMDB0029416	C03884	CHEBI:60257, CHEBI:28229	Organic compounds	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Arginine and derivatives	Aliphatic acyclic compounds	Fatty Acids and Conjugates (FA01), Fatty Acyls (FA)	—	POLAR	WAX, WCX	NA_NA, WAX_1, WCX_3	AMD, PHE	LCMSMS	POSITIVE	✔	✘	✔	✔	✔	—	✔	✘	2
52571	NTYJJOPFIAHURM-UHFFFAOYSA-N	NTYJJOPFIAHURM	C1=C(NC=N1)CCN	C5H9N3	111.0796473	Histaminum (TN)	✔	774	HMDB0060263, HMDB0000870	C00388, D08040	CHEBI:18295	Organic compounds	Organic nitrogen compounds	Organonitrogen compounds	Amines	2-arylethylamines	Aromatic heteromonocyclic compounds	—	—	POLAR	WAX, WCX	NA_NA, WAX_1, WCX_3	AMD, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
52631	NYHBQMYGNKIUIF-UUOKFMHZSA-N	NYHBQMYGNKIUIF	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N	C10H13N5O5	283.0916685	2-amino-Inosine	✔	135398635	HMDB0000133	C00387	CHEBI:16750	Organic compounds	Nucleosides, nucleotides, and analogues	Purine nucleosides	Undefined	Purine nucleosides	Aromatic heteropolycyclic compounds	—	—	POLAR	WAX, WCX	WAX_1, WCX_1	AMD, PHE	LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
52636	NYOXRYYXRWJDKP-GYKMGIIDSA-N	NYOXRYYXRWJDKP	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C	C27H44O	384.339216	4-Cholesten-3-one	✔	91477	HMDB0000921	C00599	CHEBI:16175	Organic compounds	Lipids and lipid-like molecules	Steroids and steroid derivatives	Cholestane steroids	Cholesterols and derivatives	Aliphatic homopolycyclic compounds	Sterol Lipids (ST), Cholesterol and derivatives (ST0101)	—	APOLAR, POLAR	AMP, C18, WCX	AMP_1, C18_2, C18_3, NA_NA, WCX_1	C30, PHE	DIMSn, LCMSMS	POSITIVE	✔	✘	✔	✔	✔	—	✘	✔	2
52706	ODHCTXKNWHHXJC-VKHMYHEASA-N	ODHCTXKNWHHXJC	C1CC(=O)N[C@@H]1C(=O)O	C5H7NO3	129.0425931	L-Pyroglutamate	✔	7405	HMDB0000267	C01879	CHEBI:18183	Organic compounds	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Alpha amino acids and derivatives	Aliphatic heteromonocyclic compounds	—	—	POLAR	CRUDE, WAX, WCX	CRUDE_0, NA_NA, WAX_1, WAX_2, WAX_3, WAX_4, WCX_1, WCX_3	AMD, PHE	DIMSn, GC-MS, LCMSMS	NEGATIVE, POSITIVE	✔	✔	✔	✔	✔	—	✔	✔	2
52710	ODKSFYDXXFIFQN-BYPYZUCNSA-N	ODKSFYDXXFIFQN	C(C[C@@H](C(=O)[O-])N)C[NH+]=C(N)N	C6H14N4O2	174.1116757	(S)-2-Amino-5-guanidinovaleric acid	✔	6322, 28782	HMDB0000517	D02982, C00062	CHEBI:16467	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_2, WAX_4, WCX_1, WCX_2, WCX_3, WCX_4	AMD, PHE	DIMSn, LCMSMS, NMR	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
52783	OIRDTQYFTABQOQ-KQYNXXCUSA-N	OIRDTQYFTABQOQ	C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N	C10H13N5O4	267.0967539	AMP	✔	60961	HMDB0000050	C00212, D00045	CHEBI:16335	Organic compounds	Nucleosides, nucleotides, and analogues	Purine nucleosides	Undefined	Purine nucleosides	Aromatic heteropolycyclic compounds	—	—	POLAR	WAX, WCX	NA_NA, WAX_1, WAX_2, WCX_1	AMD, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
52826	OLNJUISKUQQNIM-UHFFFAOYSA-N	OLNJUISKUQQNIM	C1=CC=C2C(=C1)C(=CN2)C=O	C9H7NO	145.0527638	INDOLE-3-CARBOXYALDEHYDE	✔	10256	HMDB0029737	C08493	—	Organic compounds	Organoheterocyclic compounds	Indoles and derivatives	Indoles	Indoles	Aromatic heteropolycyclic compounds	—	—	POLAR	WAX, WCX	NA_NA, WAX_1, WAX_3, WAX_4, WCX_1	AMD, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
52850	ONIBWKKTOPOVIA-BYPYZUCNSA-N	ONIBWKKTOPOVIA	C1C[C@H]([NH2+]C1)C(=O)[O-]	C5H9NO2	115.0633285	L-proline	✔	145742, 6971047	HMDB0000162	C00148, D00035	CHEBI:60039, CHEBI:17203	Organic compounds	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Proline and derivatives	Aliphatic heteromonocyclic compounds	—	—	POLAR	CRUDE, WAX, WCX	CRUDE_0, NA_NA, WAX_1, WAX_2, WAX_3, WAX_4, WCX_1, WCX_2, WCX_3, WCX_4	AMD, PHE	DIMSn, GC-MS, LCMSMS	NEGATIVE, POSITIVE	✔	✔	✔	✔	✔	—	✔	✔	2
52918	OTCCIMWXFLJLIA-BYPYZUCNSA-N	OTCCIMWXFLJLIA	CC(=O)N[C@@H](CC(=O)O)C(=O)O	C6H9NO5	175.0480724	Acetyl-l-aspartic acid	✔	65065	HMDB0000812	C01042	CHEBI:21547	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_4, WCX_1	AMD	LCMSMS	NEGATIVE	✔	✘	✔	✔	✔	—	✔	✔	2
52946	OUYCCCASQSFEME-QMMMGPOBSA-N	OUYCCCASQSFEME	C1=CC(=CC=C1C[C@@H](C(=O)[O-])[NH3+])O	C9H11NO3	181.0738932	L-tyrosine	✔	6057, 6942100	HMDB0000158	C00082, D00022	CHEBI:58315, CHEBI:17895	Organic compounds	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Tyrosine and derivatives	Aromatic homomonocyclic compounds	—	—	POLAR	CRUDE, WAX, WCX	CRUDE_0, NA_NA, WAX_1, WAX_2, WAX_3, WCX_1, WCX_2, WCX_3, WCX_4	AMD, PHE	DIMSn, GC-MS, LCMSMS, NMR	NEGATIVE, POSITIVE	✔	✔	✔	✔	✔	—	✔	✔	1, 2
52947	OUYCCCASQSFEME-UHFFFAOYSA-N	OUYCCCASQSFEME	C1=CC(=CC=C1CC(C(=O)[O-])[NH3+])O	C9H11NO3	181.0738932	2-Amino-3-(p-hydroxyphenyl)propionic acid	✔	1153, 4300518	—	C01536	CHEBI:18186	Organic compounds	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Tyrosine and derivatives	Aromatic homomonocyclic 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
52966	OVYNGSFVYRPRCG-KQYNXXCUSA-N	OVYNGSFVYRPRCG	CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)CO)O	C11H15N5O5	297.1073186	2'-O-Methylguanosine	✔	135406950	—	—	CHEBI:19229	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
52998	OYIFNHCXNCRBQI-UHFFFAOYSA-N	OYIFNHCXNCRBQI	C(CC(C(=O)[O-])[NH3+])CC(=O)O	C6H11NO4	161.0688078	DL-a-Aminoadipic acid	✔	469, 59366488	HMDB0000510	—	CHEBI:37024	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), Dicarboxylic acids (FA0117), Fatty Acyls (FA)	—	POLAR	WAX, WCX	NA_NA, WAX_1, WAX_2, WAX_3, WCX_1	AMD, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
53190	PMMYEEVYMWASQN-DMTCNVIQSA-N	PMMYEEVYMWASQN	C1[C@H](C[NH2+][C@@H]1C(=O)[O-])O	C5H9NO3	131.0582431	trans-hydroxy-L-proline	✔	5810, 6971053	HMDB0036576, HMDB0000725	C01157	CHEBI:58375, CHEBI:18095	Organic compounds	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Proline and derivatives	Aliphatic heteromonocyclic compounds	—	—	POLAR	WAX, WCX	NA_NA, WAX_1, WCX_1	AMD, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✘	✔	2
53191	PMMYEEVYMWASQN-QWWZWVQMSA-N	PMMYEEVYMWASQN	C1[C@H](C[NH2+][C@H]1C(=O)[O-])O	C5H9NO3	131.0582431	cis-4-hydroxy-D-proline	✔	440014, 6971279	HMDB0060460	C03440	CHEBI:57690, CHEBI:16231	Organic compounds	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Proline and derivatives	Aliphatic heteromonocyclic compounds	—	—	POLAR	WAX	NA_NA, WAX_1, WAX_2	AMD, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✘	✔	2
53226	POULHZVOKOAJMA-UHFFFAOYSA-N	POULHZVOKOAJMA	CCCCCCCCCCCC(=O)O	C12H24O2	200.17763	Dodecanoate	✔	3893	HMDB0000638	C02679	CHEBI:30805	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)	—	APOLAR, POLAR	AMP, WAX, WCX	AMP_3, 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
53322	PVNIIMVLHYAWGP-UHFFFAOYSA-N	PVNIIMVLHYAWGP	[H+].C1=CC(=CN=C1)C(=O)[O-]	C6H5NO2	123.0320284	nicolar	✔	938, 117629482	HMDB0001488	C00253, D00049	CHEBI:15940	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
53426	QEFRNWWLZKMPFJ-YGVKFDHGSA-N	QEFRNWWLZKMPFJ	CS(=O)CC[C@@H](C(=O)[O-])[NH3+]	C5H11NO3S	165.0459644	L-Methionine S-oxide	✔	158980, 1548907	—	C02989	CHEBI:17016	Organic compounds	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	L-alpha-amino acids	Aliphatic acyclic compounds	Thia fatty acids (FA0113), Fatty Acyls (FA), Fatty Acids and Conjugates (FA01)	—	POLAR	WAX	NA_NA, WAX_1	AMD, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✘	2
53493	QIQXTHQIDYTFRH-UHFFFAOYSA-N	QIQXTHQIDYTFRH	[H+].CCCCCCCCCCCCCCCCCC(=O)[O-]	C18H36O2	284.2715304	n-Octadecanoic acid	✔	5281, 139057051	HMDB0000827	D00119, C01530	CHEBI:28842	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_2, WAX_1, WAX_2, WAX_3, WAX_4, WCX_1, WCX_2, WCX_3, WCX_4	AMD, C30, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✘	✔	2
53498	QIVBCDIJIAJPQS-SECBINFHSA-N	QIVBCDIJIAJPQS	C1=CC=C2C(=C1)C(=CN2)C[C@H](C(=O)[O-])[NH3+]	C11H12N2O2	204.0898776	D-tryptophane	✔	9060, 6923517	HMDB0013609	C00525	CHEBI:57719, CHEBI:16296	Organic compounds	Organoheterocyclic compounds	Indoles and derivatives	Indolyl carboxylic acids and derivatives	Indolyl carboxylic acids and derivatives	Aromatic heteropolycyclic compounds	—	—	POLAR	WAX, WCX	NA_NA, WAX_1, WCX_1	AMD, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
53499	QIVBCDIJIAJPQS-UHFFFAOYSA-N	QIVBCDIJIAJPQS	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)[O-])[NH3+]	C11H12N2O2	204.0898776	DL-alpha-Amino-3-indolepropionic acid	✔	1148, 4099458	HMDB0030396	C00806	CHEBI:64554, CHEBI:27897	Organic compounds	Organoheterocyclic compounds	Indoles and derivatives	Indolyl carboxylic acids and derivatives	Indolyl carboxylic acids and derivatives	Aromatic heteropolycyclic compounds	—	—	POLAR	WAX, WCX	NA_NA, WAX_1, WCX_1, WCX_2	AMD, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
53500	QIVBCDIJIAJPQS-VIFPVBQESA-N	QIVBCDIJIAJPQS	C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)[O-])[NH3+]	C11H12N2O2	204.0898776	3-Indol-3-ylalanine	✔	6305, 6923516	HMDB0000929	C00078, D00020	CHEBI:16828, CHEBI:57912	Organic compounds	Organoheterocyclic compounds	Indoles and derivatives	Indolyl carboxylic acids and derivatives	Indolyl carboxylic acids and derivatives	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

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Summary