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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
53581	QQHJDPROMQRDLA-UHFFFAOYSA-N	QQHJDPROMQRDLA	C(CCCCCCCC(=O)O)CCCCCCC(=O)O	C16H30O4	286.2144094	a,w-Tetradecanedicarboxylate	✔	10459	HMDB0000672	C19615	CHEBI:73722	Organic compounds	Lipids and lipid-like molecules	Fatty Acyls	Fatty acids and conjugates	Long-chain fatty acids	Aliphatic acyclic compounds	Dicarboxylic acids (FA0117), Fatty Acids and Conjugates (FA01), Fatty Acyls (FA)	—	APOLAR, POLAR	AMP, C18, WAX, WCX	AMP_1, AMP_2, AMP_3, AMP_4, C18_1, C18_3, WAX_1, WCX_1, WCX_2, WCX_3, WCX_4	C30, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✘	✔	2
53685	QYSXJUFSXHHAJI-YRZJJWOYSA-N	QYSXJUFSXHHAJI	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C	C27H44O	384.339216	(1s,3z)-3-[(2e)-2-[(1r,3ar,7as)-7a-Methyl-1-[(2r)-6-Methylheptan-2-Yl]-2,3,3a,5,6,7-Hexahydro-1h-Inden-4-Ylidene]ethylidene]-4-Methylidene-Cyclohexan-1-Ol	✔	5280795	—	C05443, D00188	CHEBI:28940	Organic compounds	Lipids and lipid-like molecules	Steroids and steroid derivatives	Vitamin D and derivatives	Vitamin D and derivatives	Aliphatic homopolycyclic compounds	C30 isoprenoids (triterpenes) (PR0106), Secosteroids (ST03), Prenol Lipids (PR), Sterol Lipids (ST)	—	APOLAR, POLAR	AMP, C18, WCX	AMP_1, C18_2, C18_3, NA_NA, WCX_1	C30, PHE	DIMSn, LCMSMS	POSITIVE	✔	✘	✔	✔	✔	—	✘	✔	2
53707	RADKZDMFGJYCBB-UHFFFAOYSA-N	RADKZDMFGJYCBB	CC1=NC=C(C(=C1O)C=O)CO	C8H9NO3	167.0582431	3-Hydroxy-5-(Hydroxymethyl)-2-Methylisonicotinaldehyde	✔	1050	HMDB0001545	C00250	CHEBI:17310	Organic compounds	Organoheterocyclic compounds	Pyridines and derivatives	Pyridine carboxaldehydes	Pyridoxals and derivatives	Aromatic heteromonocyclic compounds	—	—	POLAR	WAX, WCX	NA_NA, WAX_1, WAX_2, WAX_3, WAX_4, WCX_1, WCX_2, WCX_3	AMD, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
53725	RBEJCQPPFCKTRZ-LHMZYYNSSA-N	RBEJCQPPFCKTRZ	CCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O	C17H35NO2	285.2667794	(E,2S,3R)-2-aminoheptadec-4-ene-1,3-diol	✔	5283557	—	—	CHEBI:74220	Organic compounds	Organic nitrogen compounds	Organonitrogen compounds	Amines	1,2-aminoalcohols	Aliphatic acyclic compounds	—	—	APOLAR, POLAR	AMP, WAX, WCX	AMP_1, AMP_3, NA_NA, WAX_2, WCX_1, WCX_2, WCX_3	AMD, C30, PHE	DIMSn, LCMSMS	POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
53779	RFCQJGFZUQFYRF-UHFFFAOYSA-N	RFCQJGFZUQFYRF	COC1C(C(OC1N2C=CC(=NC2=O)N)CO)O	C10H15N3O5	257.1011706	4-amino-1-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one	✔	301382	—	—	—	Organic compounds	Nucleosides, nucleotides, and analogues	Pyrimidine nucleosides	Undefined	Pyrimidine nucleosides	Aromatic heteromonocyclic compounds	—	—	POLAR	WAX, WCX	NA_NA, WAX_1, WCX_1	AMD	LCMSMS	POSITIVE	✔	✘	✔	✔	✔	—	✘	✔	2
53780	RFCQJGFZUQFYRF-ZOQUXTDFSA-N	RFCQJGFZUQFYRF	CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O	C10H15N3O5	257.1011706	2'-O-Methylcytidine	✔	150971	—	—	—	Organic compounds	Nucleosides, nucleotides, and analogues	Pyrimidine nucleosides	Undefined	Pyrimidine nucleosides	Aromatic heteromonocyclic compounds	—	—	POLAR	WAX	NA_NA, WAX_1	AMD, PHE	LCMSMS	POSITIVE	✔	✘	✔	✔	✔	—	✔	✘	2
53789	RFMMMVDNIPUKGG-UHFFFAOYSA-N	RFMMMVDNIPUKGG	CC(=O)NC(CCC(=O)O)C(=O)O	C7H11NO5	189.0637225	Ac-Glu-OH	✔	185	HMDB0001138	—	—	Organic compounds	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Glutamic 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_3, WCX_1	AMD	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✘	✔	2
53808	RGHHSNMVTDWUBI-UHFFFAOYSA-N	RGHHSNMVTDWUBI	C1=CC(=CC=C1C=O)O	C7H6O2	122.0367794	4-Hydroxybenzaldehyde	✔	126	HMDB0011718	C00633	CHEBI:17597	Organic compounds	Organic oxygen compounds	Organooxygen compounds	Carbonyl compounds	Hydroxybenzaldehydes	Aromatic homomonocyclic compounds	—	—	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, POSITIVE	✔	✘	✔	✔	✔	—	✘	✔	2
53839	RIGQYOKCOHPLTC-QOSDPKFLSA-N	RIGQYOKCOHPLTC	CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(/C=C/CCCCCCCCCCC)O	C38H75NO3	593.5746953	—	✔	138252461	—	—	—	Organic compounds	Organic oxygen compounds	Organooxygen compounds	Alcohols and polyols	Secondary alcohols	Aliphatic acyclic compounds	—	—	APOLAR, POLAR	AMP, C18, WAX, WCX	AMP_1, AMP_3, C18_2, C18_3, NA_NA, WAX_2, WCX_1, WCX_2	C30, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✘	2
53914	ROHFNLRQFUQHCH-UHFFFAOYSA-N	ROHFNLRQFUQHCH	CC(C)CC(C(=O)[O-])[NH3+]	C6H13NO2	131.0946287	2-azaniumyl-4-methyl-pentanoate	✔	857, 5255803	—	—	CHEBI:25017	Organic compounds	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Leucine 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, WCX_1, WCX_2, WCX_4	AMD, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
53915	ROHFNLRQFUQHCH-YFKPBYRVSA-N	ROHFNLRQFUQHCH	CC(C)C[C@@H](C(=O)[O-])[NH3+]	C6H13NO2	131.0946287	L-alpha-Aminoisocaproate	✔	6106, 7045798	HMDB0000687, HMDB0062203	D00030, C00123	CHEBI:57427, CHEBI:15603	Organic compounds	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Leucine 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, WCX_1, WCX_2, WCX_4	AMD, PHE	DIMSn, GC-MS, LCMSMS, NMR	NEGATIVE, POSITIVE	✔	✔	✔	✔	✔	—	✔	✔	1, 2
53946	RQFCJASXJCIDSX-UUOKFMHZSA-N	RQFCJASXJCIDSX	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N	C10H14N5O8P	363.0579994	guanosine-5'-monophosphate	✔	135398631	HMDB0001397	C00144	CHEBI:17345	Organic compounds	Nucleosides, nucleotides, and analogues	Purine nucleotides	Purine ribonucleotides	Purine ribonucleoside monophosphates	Aromatic heteropolycyclic compounds	—	—	POLAR	WAX, WCX	NA_NA, WAX_4, WCX_1	AMD, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
53951	RQNSKRXMANOPQY-BQBZGAKWSA-N	RQNSKRXMANOPQY	CSCC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N	C10H18N2O5S	278.0936429	(2S)-2-amino-5-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-5-oxopentanoic acid	✔	7009567	HMDB0034367	—	—	Organic compounds	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Dipeptides	Aliphatic acyclic compounds	Thia fatty acids (FA0113), Dicarboxylic acids (FA0117), N-acyl amines (FA0802), Fatty Acyls (FA), Fatty Acids and Conjugates (FA01), Fatty amides (FA08)	—	POLAR	WAX, WCX	NA_NA, WAX_1, WAX_2, WAX_3, WCX_1	AMD, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✘	2
53979	RSPURTUNRHNVGF-IOSLPCCCSA-N	RSPURTUNRHNVGF	CN(C)C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O	C12H17N5O5	311.1229687	N,N-dimethyl-Guanosine	✔	135501639	HMDB0004824	—	CHEBI:19289	Organic compounds	Nucleosides, nucleotides, and analogues	Purine nucleosides	Undefined	Purine nucleosides	Aromatic heteropolycyclic compounds	—	—	POLAR	WAX	NA_NA, WAX_1	AMD, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✘	✔	2
53980	RSWGJHLUYNHPMX-ONCXSQPRSA-N	RSWGJHLUYNHPMX	CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)O)C	C20H30O2	302.2245802	Abietate	✔	10569	—	C06087	CHEBI:28987	Organic compounds	Lipids and lipid-like molecules	Prenol lipids	Diterpenoids	Diterpenoids	Aliphatic homopolycyclic compounds	C20 isoprenoids (diterpenes) (PR0104), Prenol Lipids (PR)	—	APOLAR	AMP, C18	AMP_4, C18_3	C30	LCMSMS	POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
53997	RUFPHBVGCFYCNW-UHFFFAOYSA-N	RUFPHBVGCFYCNW	C1=CC=C2C(=C1)C=CC=C2N	C10H9N	143.0734993	Unknown Ligand	✔	8640	—	C14790	CHEBI:50450	Organic compounds	Benzenoids	Naphthalenes	Undefined	Naphthalenes	Aromatic homopolycyclic compounds	—	—	POLAR	WAX, WCX	NA_NA, WAX_1, WAX_3, WCX_1	AMD, PHE	DIMSn, LCMSMS	POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
54076	RZRNAYUHWVFMIP-KTKRTIGZSA-N	RZRNAYUHWVFMIP	CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)O	C21H40O4	356.2926598	Glyceryl Monooleate	✔	5283468	HMDB0094684	—	CHEBI:75342	Organic compounds	Lipids and lipid-like molecules	Glycerolipids	Monoradylglycerols	1-monoacylglycerols	Aliphatic acyclic compounds	Fatty esters (FA07), Monoacylglycerols (GL0101), Fatty Acyls (FA), Glycerolipids (GL)	—	APOLAR, POLAR	C18, WCX	C18_1, C18_2, C18_3, NA_NA, WCX_1	C30, PHE	DIMSn, LCMSMS	POSITIVE	✔	✘	✔	✔	✔	—	✔	✘	2
54128	SDNYRTVJOFMYIW-UHFFFAOYSA-N	SDNYRTVJOFMYIW	CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC	C55H106O6	862.7989411	TG(16:0/18:0/18:0)	✔	91865316	HMDB0005365	—	—	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_3, NA_NA	C30	DIMSn, LCMSMS	POSITIVE	✔	✘	✔	✔	✔	—	✔	✘	2
54137	SECPZKHBENQXJG-FPLPWBNLSA-N	SECPZKHBENQXJG	CCCCCC/C=C\CCCCCCCC(=O)O	C16H30O2	254.2245802	(Z)-9-Hexadecenoate	✔	445638	HMDB0003229	C08362	CHEBI:28716	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	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
54146	SEOVTRFCIGRIMH-UHFFFAOYSA-N	SEOVTRFCIGRIMH	C1=CC=C2C(=C1)C(=CN2)CC(=O)O	C10H9NO2	175.0633285	Indole-3-Acetic Acid	✔	802	HMDB0000197	C00954	CHEBI:16411	Organic compounds	Organoheterocyclic compounds	Indoles and derivatives	Indolyl carboxylic acids and derivatives	Indole-3-acetic acid derivatives	Aromatic heteropolycyclic compounds	—	—	POLAR	WAX, WCX	NA_NA, WAX_1, WCX_1	PHE	LCMSMS	NEGATIVE	✔	✘	✔	✔	✔	—	✔	✘	2
54232	SLEHROROQDYRAW-KQYNXXCUSA-N	SLEHROROQDYRAW	CNC1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O	C11H15N5O5	297.1073186	n-methyl-Guanosine	✔	135501934	HMDB0005862	—	CHEBI:19702	Organic compounds	Nucleosides, nucleotides, and analogues	Purine nucleosides	Undefined	Purine nucleosides	Aromatic heteropolycyclic compounds	—	—	POLAR	WAX, WCX	NA_NA, WAX_1, WCX_1, WCX_2	AMD, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✘	2
54264	SNDPXSYFESPGGJ-SCSAIBSYSA-N	SNDPXSYFESPGGJ	CCC[C@H](C(=O)[O-])[NH3+]	C5H11NO2	117.0789786	DL-alpha -Aminovaleric acid	✔	439575, 6950515	HMDB0013716	C01799	CHEBI:28804	Organic compounds	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	D-alpha-amino acids	Aliphatic acyclic compounds	Branched fatty acids (FA0102), Fatty Acyls (FA), Fatty Acids and Conjugates (FA01)	—	POLAR	WAX, WCX	WAX_1, WAX_2, WCX_1	AMD, PHE	DIMSn, LCMSMS	POSITIVE	✔	✘	✔	✔	✔	—	✘	✔	2
54365	SUHOOTKUPISOBE-UHFFFAOYSA-N	SUHOOTKUPISOBE	C(COP(=O)(O)[O-])[NH3+]	C2H8NO4P	141.0190947	1,2-Dioleoyl-Sn-Glycero-3-Phosphoethanolamine	✔	1015, 5232324	HMDB0000224	C00346	CHEBI:17553	Organic compounds	Organic acids and derivatives	Organic phosphoric acids and derivatives	Phosphate esters	Phosphoethanolamines	Aliphatic acyclic compounds	—	—	POLAR	WAX, WCX	WAX_1, WCX_1	AMD, PHE	DIMSn, LCMSMS	NEGATIVE	✔	✘	✔	✔	✔	—	✘	✔	2
54440	SZHOJFHSIKHZHA-UHFFFAOYSA-N	SZHOJFHSIKHZHA	CCCCCCCCCCCCC(=O)O	C13H26O2	214.1932801	1,2-Dioleoyl-Sn-Glycero-3-Phosphoethanolamine	✔	12530	HMDB0000910	C17076	—	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)	—	POLAR	WAX, WCX	NA_NA, WAX_2, WAX_4, WCX_1, WCX_2, WCX_4	AMD, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✘	✘	2
54455	TUHVEAJXIMEOSA-UHFFFAOYSA-N	TUHVEAJXIMEOSA	C(CC(=O)[O-])C[NH+]=C(N)N	C5H11N3O2	145.0851266	4-guanidinobutyrate	✔	500, 25200642	HMDB0003464	C01035	CHEBI:57486, CHEBI:15728	Organic compounds	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Gamma amino acids and derivatives	Aliphatic acyclic compounds	Straight chain fatty acids (FA0101), Fatty Acyls (FA), Fatty Acids and Conjugates (FA01)	—	POLAR	WAX, WCX	NA_NA, WAX_1, WAX_3, WAX_4, WCX_1, WCX_2, WCX_3	AMD, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2

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