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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
51532	KUSXXCNWFFLERW-ORIPQNMZSA-N	KUSXXCNWFFLERW	CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(C(CCC/C=C/CCCCCCCCC)O)O	C41H81NO4	651.6165601	—	✔	14757368	—	—	—	Organic compounds	Organic oxygen compounds	Organooxygen compounds	Alcohols and polyols	Secondary alcohols	Aliphatic acyclic compounds	—	—	APOLAR	AMP, C18	AMP_1, C18_1, C18_3, NA_NA	C30	LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✘	2
51598	KZSNJWFQEVHDMF-BYPYZUCNSA-N	KZSNJWFQEVHDMF	[H+].CC(C)[C@@H](C(=O)[O-])N	C5H11NO2	117.0789786	(2S)-2-Amino-3-methylbutanoic acid	✔	6287, 6971018, 88733505	HMDB0000883	D00039, C00183	CHEBI:16414, CHEBI:57762	Organic compounds	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Valine 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_4, WCX_1, WCX_2	AMD, PHE	DIMSn, GC-MS, LCMSMS, NMR	NEGATIVE, POSITIVE	✔	✔	✔	✔	✔	—	✔	✔	1, 2
51628	LDCYZAJDBXYCGN-UHFFFAOYSA-N	LDCYZAJDBXYCGN	C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)[O-])[NH3+]	C11H12N2O3	220.0847923	5-Hydroxytryptophan	✔	144, 25243949	HMDB0000472	C01017	CHEBI:28171	Organic compounds	Organoheterocyclic compounds	Indoles and derivatives	Tryptamines and derivatives	Serotonins	Aromatic heteropolycyclic compounds	—	—	POLAR	WCX	NA_NA, WCX_1	PHE	DIMSn, LCMSMS	NEGATIVE	✔	✘	✔	✔	✔	—	✔	✘	2
51629	LDCYZAJDBXYCGN-VIFPVBQESA-N	LDCYZAJDBXYCGN	C1=CC2=C(C=C1O)C(=CN2)C[C@@H](C(=O)[O-])[NH3+]	C11H12N2O3	220.0847923	5-Hydroxy-L-tryptophan	✔	439280, 6971044	—	C00643, D07339	CHEBI:17780, CHEBI:58266	Organic compounds	Organoheterocyclic compounds	Indoles and derivatives	Tryptamines and derivatives	Serotonins	Aromatic heteropolycyclic compounds	—	—	POLAR	WAX, WCX	NA_NA, WAX_1, WCX_1	PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✘	✔	2
51646	LEVWYRKDKASIDU-IMJSIDKUSA-N	LEVWYRKDKASIDU	C([C@@H](C(=O)[O-])[NH3+])SSC[C@@H](C(=O)[O-])[NH3+]	C6H12N2O4S2	240.0238492	Oxidized L-cysteine	✔	67678, 6992103	HMDB0000192	D03636, C00491	CHEBI:35491, CHEBI:16283	Organic compounds	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	L-cysteine-S-conjugates	Aliphatic acyclic compounds	Dicarboxylic acids (FA0117)	—	POLAR	CRUDE, WAX, WCX	CRUDE_0, NA_NA, WAX_1, WAX_4, WCX_1	AMD, PHE	DIMSn, GC-MS, LCMSMS, NMR	NEGATIVE, POSITIVE	✔	✔	✔	✔	✔	—	✔	✔	1, 2
51658	LFTYTUAZOPRMMI-CFRASDGPSA-N	LFTYTUAZOPRMMI	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O	C17H27N3O17P2	607.0815704	Uridine diphospho-N-acetyl-delta-glucosamine	✔	445675	HMDB0000290	C00043	—	Organic compounds	Nucleosides, nucleotides, and analogues	Pyrimidine nucleotides	Pyrimidine nucleotide sugars	Pyrimidine nucleotide sugars	Aromatic heteromonocyclic compounds	—	—	POLAR	WAX, WCX	NA_NA, WAX_1, WAX_4, WCX_1, WCX_2, WCX_4	AMD, PHE	DIMSn, LCMSMS, NMR	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	1, 2
51660	LFTYTUAZOPRMMI-NESSUJCYSA-N	LFTYTUAZOPRMMI	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O	C17H27N3O17P2	607.0815704	UD2	✔	23700	HMDB0060522	—	CHEBI:67168	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
51661	LFTYTUAZOPRMMI-UHFFFAOYSA-N	LFTYTUAZOPRMMI	CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O	C17H27N3O17P2	607.0815704	UDP-N-Acetyl-a-D-glucosamine dianion	✔	1167	HMDB0062760, HMDB0000304	—	—	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
51678	LGRFSURHDFAFJT-UHFFFAOYSA-N	LGRFSURHDFAFJT	C1=CC=C2C(=C1)C(=O)OC2=O	C8H4O3	148.016044	Isobenzofuran-1,3-Dione	✔	6811	—	—	CHEBI:36605	Organic compounds	Organoheterocyclic compounds	Benzofurans	Benzofuranones	Phthalic anhydrides	Aromatic heteropolycyclic compounds	Dicarboxylic acids (FA0117), Benzofuranoids (PK1310)	—	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	POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
51774	LNQVTSROQXJCDD-KQYNXXCUSA-N	LNQVTSROQXJCDD	C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O)O)N	C10H14N5O7P	347.0630848	Methylmalonyl-Coenzyme A	✔	41211	HMDB0003540	C01367	CHEBI:28931	Organic compounds	Nucleosides, nucleotides, and analogues	Ribonucleoside 3'-phosphates	Undefined	Ribonucleoside 3'-phosphates	Aromatic heteropolycyclic compounds	—	—	POLAR	WAX, WCX	NA_NA, WAX_4, WCX_1	AMD, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
51777	LOIYMIARKYCTBW-OWOJBTEDSA-N	LOIYMIARKYCTBW	C1=C(NC=N1)/C=C/C(=O)O	C6H6N2O2	138.0429274	(2E)-3-(1H-imidazol-4-yl)prop-2-enoic acid	✔	736715	HMDB0000301, HMDB0034174	C00785	CHEBI:27248, CHEBI:30817	Organic compounds	Organoheterocyclic compounds	Azoles	Imidazoles	Imidazolyl carboxylic acids and derivatives	Aromatic heteromonocyclic 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
51829	LRQKBLKVPFOOQJ-YFKPBYRVSA-N	LRQKBLKVPFOOQJ	CCCC[C@@H](C(=O)[O-])[NH3+]	C6H13NO2	131.0946287	L-2-aminohexanoate	✔	21236, 6991974	HMDB0001645	C01933	CHEBI:58455, CHEBI:18347	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	WAX, WCX	NA_NA, WAX_1, WAX_2, WAX_3, WCX_1, WCX_2, WCX_4	AMD, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
51901	LXCDJSOYWPJYDC-UHFFFAOYSA-N	LXCDJSOYWPJYDC	CCCCCCCCCCCCCCCCCCCCCC(C(=O)NC(CO)C(C(CCCCCCCCCCCCCC)O)O)O	C41H83NO5	669.6271248	2-oxidanyl-N-[1,3,4-tris(oxidanyl)octadecan-2-yl]tricosanamide	✔	25200791	HMDB0035470	—	—	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_3, C18_2, C18_3, NA_NA	C30	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✘	2
51925	LYRFLYHAGKPMFH-UHFFFAOYSA-N	LYRFLYHAGKPMFH	CCCCCCCCCCCCCCCCCC(=O)N	C18H37NO	283.2875148	Petrac VYN-eze	✔	31292	HMDB0034146	C13846	CHEBI:34900	Organic compounds	Organic acids and derivatives	Carboximidic acids and derivatives	Carboximidic acids	Carboximidic acids	Aliphatic acyclic compounds	—	—	APOLAR, POLAR	AMP, WAX, WCX	AMP_1, NA_NA, WAX_4, WCX_1, WCX_2	C30, PHE	DIMSn, LCMSMS	POSITIVE	✔	✘	✔	✔	✔	—	✘	✔	2
51984	MCRJLMXYVFDXLS-QGQBRVLBSA-N	MCRJLMXYVFDXLS	CC/C=C\C/C=C\CC(/C=C/C=C\C/C=C\CCCC(=O)O)O	C20H30O3	318.2194948	12-hydroxyicosa-(5Z,8Z,10E,14Z,17Z)-pentaenoic acid	✔	10041593	HMDB0010202	—	CHEBI:72645	Organic compounds	Lipids and lipid-like molecules	Fatty Acyls	Eicosanoids	Hydroxyeicosapentaenoic acids	Aliphatic acyclic compounds	Fatty Acids and Conjugates (FA01), Hydroxy fatty acids (FA0105), Unsaturated fatty acids (FA0103), Hydroxy/hydroperoxyeicosapentaenoic acids (FA0307), Fatty Acyls (FA), Eicosanoids (FA03)	—	POLAR	—	NA_NA	PHE	LCMSMS	NEGATIVE	✔	✘	✔	✔	✔	—	✔	✘	2
51997	MDSUKZSLOATHMH-UHFFFAOYSA-N	MDSUKZSLOATHMH	CC(C)CC(C(=O)NC(C(C)C)C(=O)O)N	C11H22N2O3	230.1630426	Leu-Val	✔	352038	HMDB0028942	—	—	Organic compounds	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Dipeptides	Aliphatic acyclic compounds	Branched fatty acids (FA0102), 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
52077	MKYUCBXUUSZMQB-MKZMYESJSA-N	MKYUCBXUUSZMQB	CC/C=C\CC(C(/C=C/C(CCCCCCCC(=O)O)O)O)O	C18H32O5	328.2249741	Corchorifatty acid F	✔	44559173	HMDB0035919	—	—	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)	—	POLAR	WAX, WCX	NA_NA, WAX_3, WCX_1, WCX_2	AMD, PHE	DIMSn, LCMSMS	NEGATIVE	✔	✘	✔	✔	✔	—	✔	✘	2
52145	MQIUGAXCHLFZKX-UHFFFAOYSA-N	MQIUGAXCHLFZKX	CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC	C24H38O4	390.2770097	Dioctyl 1,2-benzenedicarboxylate	✔	8346	—	C14227	CHEBI:34679	Organic compounds	Benzenoids	Benzene and substituted derivatives	Benzoic acids and derivatives	Benzoic acid esters	Aromatic homomonocyclic compounds	Dicarboxylic acids (FA0117)	—	APOLAR, POLAR	AMP, C18, WAX, WCX	AMP_1, C18_2, 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
52197	MTCFGRXMJLQNBG-REOHCLBHSA-N	MTCFGRXMJLQNBG	C([C@@H](C(=O)[O-])[NH3+])O	C3H7NO3	105.0425931	2-amino-3-Hydroxypropanoic acid	✔	5951, 6857581	HMDB0000187, HMDB0062263	D00016, C00065	CHEBI:17115	Organic compounds	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Serine and derivatives	Aliphatic acyclic compounds	—	—	POLAR	CRUDE, WAX, WCX	CRUDE_0, NA_NA, WAX_1, WAX_2, WAX_4, WCX_1, WCX_2, WCX_3, WCX_4	AMD, PHE	DIMSn, GC-MS, LCMSMS, NMR	NEGATIVE, POSITIVE	✔	✔	✔	✔	✔	—	✔	✔	1, 2
52198	MTCFGRXMJLQNBG-UHFFFAOYSA-N	MTCFGRXMJLQNBG	C(C(C(=O)[O-])[NH3+])O	C3H7NO3	105.0425931	3-Hydroxyalanine	✔	617, 6857552	—	C00716	CHEBI:17822, CHEBI:35243	Organic compounds	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Serine and derivatives	Aliphatic acyclic compounds	—	—	POLAR	WAX, WCX	NA_NA, WAX_1, WAX_2, WAX_3, WAX_4, WCX_1, WCX_4	AMD, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
52272	MYFMARDICOWMQP-YUMQZZPRSA-N	MYFMARDICOWMQP	CC(C)C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N	C11H20N2O5	260.1372217	(2S)-2-[[(4S)-4-amino-4-carboxy-butanoyl]amino]-4-methyl-pentanoic acid	✔	151023	—	—	CHEBI:68433	Organic compounds	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Dipeptides	Aliphatic acyclic compounds	Branched fatty acids (FA0102), N-acyl amines (FA0802), Dicarboxylic acids (FA0117), 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
52323	NBSCHQHZLSJFNQ-GASJEMHNSA-N	NBSCHQHZLSJFNQ	C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)OP(=O)(O)O	C6H13O9P	260.029719	Glucose 6-phosphic acid	✔	5958	HMDB0001401	C00092	—	Organic compounds	Organic oxygen compounds	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	Hexose phosphates	Aliphatic heteromonocyclic compounds	—	—	POLAR	WAX, WCX	NA_NA, WAX_4, WCX_1	AMD, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✘	✔	2
52331	NCKNBDIYAHEWMH-IMVLJIQESA-N	NCKNBDIYAHEWMH	CCCCCCCCCCCCCCCCCC(=O)NC(CO)C(/C=C/CCCCCCCCC)O	C32H63NO3	509.4807949	—	✔	138217122	—	—	—	Organic compounds	Organic oxygen compounds	Organooxygen compounds	Alcohols and polyols	Secondary alcohols	Aliphatic acyclic compounds	—	—	APOLAR, POLAR	AMP, C18, WAX, WCX	AMP_1, C18_2, NA_NA, WAX_2, WCX_1	AMD, C30, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✘	2
52388	NGSWKAQJJWESNS-ZZXKWVIFSA-N	NGSWKAQJJWESNS	C1=CC(=CC=C1/C=C/C(=O)O)O	C9H8O3	164.0473441	Para coumaric acid	✔	637542	HMDB0002035	C00811	CHEBI:36090, CHEBI:32374	Organic compounds	Phenylpropanoids and polyketides	Cinnamic acids and derivatives	Hydroxycinnamic acids and derivatives	Hydroxycinnamic acids	Aromatic homomonocyclic compounds	—	—	POLAR	WAX, WCX	NA_NA, WAX_1, WAX_2, WCX_1, WCX_2	AMD, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2
52466	NLDDIKRKFXEWBK-UHFFFAOYSA-N	NLDDIKRKFXEWBK	CCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O	C17H26O4	294.1831093	6G [6]-gingerol	✔	3473	HMDB0005783	—	—	Organic compounds	Benzenoids	Phenols	Methoxyphenols	Gingerols	Aromatic homomonocyclic compounds	Fatty alcohols (FA05), Fatty Acyls (FA)	—	POLAR	WAX, WCX	WAX_1, WAX_2, WAX_3, WAX_4, WCX_1, WCX_2, WCX_3, WCX_4	AMD, PHE	DIMSn, LCMSMS	NEGATIVE, POSITIVE	✔	✘	✔	✔	✔	—	✔	✔	2

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