JAZL/ChemGist-CHON huggingface dataset:
Compound: 209414-08-4
SMILES: O=C(c1c2c(ccc1)cccc2)c3c4c(cccc4)n(c3)CCCCCC
InChIKey: PALJPGHWDUHUPO-UHFFFAOYSA-N
Synonyms: 209414-08-4, JWH-019, (1-Hexyl-1H-indol-3-yl)-1-naphthalenylmethanone, 1-Hexyl-3-(naphthalen-1-oyl)indole, 1-Hexyl-3-(1-naphthoyl)indole, DEA No. 7019, 0Z73828O4J, J2.929.918H, DTXSID70175118, JWH019, RefChem:150671, DTXCID6097609, (1-hexyl-1H-indol-3-yl)(naphthalen-1-yl)methanone, JWH 019, (1-hexylindol-3-yl)-naphthalen-1-ylmethanone, UNII-0Z73828O4J, 1-Hexyl-3-(1-naphthoyl)indoleJWH 19, 1-Hexyl-d13-3-(1-naphthoyl)indoleJWH 19-d13, 1-Hexyl-3-(1-naphthoyl)indoleJWH 19 (1mg/ml in Acetonitrile), SCHEMBL16201689, SCHEMBL29362566, JWH-019, 1mg/ml in Methanol, PALJPGHWDUHUPO-UHFFFAOYSA-N, WDC59825, JWH-019, 0.1mg/ml in Methanol, AKOS015839952, CCG-208723, FH23826, DA-16646, NS00010124, Q423592, Methanone, (1-hexyl-1H-indol-3-yl)-1-naphthalenyl-, 1-Hexyl-3-(1-naphthoyl)indoleJWH 19 (1 mg/ml in Acetonitrile)
Theoretical properties:
molecular_formula: C25H25NO
molecular_weight: 355.5 g/mol
exact_mass: 355.193614421 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 7
heavy_atom_count: 27
topological_polar_surface_area: 22 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: JWH-019 is an analgesic chemical from the naphthoylindole family that acts as a cannabinoid agonist at both the CB1 and CB2 receptors. It is the N-hexyl homolog of the more common synthetic cannabinoid compound JWH-018. Unlike the butyl homolog JWH-073, which is several times weaker than JWH-018, the hexyl homolog is only slightly less potent, although extending the chain one carbon longer to the heptyl homolog JWH-020 results in dramatic loss of activity. These results show that the optimum side chain length for CB1 binding in the naphthoylindole series is the five-carbon pentyl chain, shorter than in the classical cannabinoids where a seven-carbon heptyl chain produces the most potent compounds. This difference is thought to reflect a slightly different binding conformation adopted by the naphthoylindole compounds as compared to the classical cannabinoids, and may be useful in characterizing the active site of the CB1 and CB2 receptors.
Compound: METHYLCYCLOPENTANE
SMILES: C1(CCCC1)C
InChIKey: GDOPTJXRTPNYNR-UHFFFAOYSA-N
Synonyms: METHYLCYCLOPENTANE, 96-37-7, Cyclopentane, methyl-, Methyl cyclopentane, Methylpentamethylene, Methyl-cyclopentane, 5G26CC1ASK, DTXSID3025590, NSC-24836, DTXCID205590, CHEBI:88429, cyclopentane, methyl, RefChem:6031, 202-503-2, MFCD00001382, CCRIS 6058, HSDB 876, EINECS 202-503-2, NSC 24836, UN2298, UNII-5G26CC1ASK, BRN 1900214, cyclopentylmethane, Methylcyclopentane, 97%, SCHEMBL861, SCHEMBL862, SCHEMBL5359, SCHEMBL7359, Methylcyclopentane [UN2298] [Flammable liquid], SCHEMBL38160, SCHEMBL38358, WLN: L5TJ A1, 4-05-00-00084 (Beilstein Handbook Reference), CHEMBL30940, SCHEMBL144531, SCHEMBL465020, SCHEMBL653418, SCHEMBL1178319, SCHEMBL2263803, SCHEMBL2535439, SCHEMBL3224682, SCHEMBL3236261, SCHEMBL3362869, SCHEMBL4554897, SCHEMBL4939624, SCHEMBL8790789, SCHEMBL9204426, SCHEMBL17311850, NSC24836, UFA12051, Tox21_202882, MSK002039, AKOS015842660, Methylcyclopentane, analytical standard, MSK002039-100M, UN 2298, CAS-96-37-7, MSK002039-1000M, NCGC00260428-01, M0203, NS00019504, Methylcyclopentane [UN2298]  [Flammable liquid], Methylcyclopentane Solution in Methanol, 100ug/mL, Q412979, Methylcyclopentane Solution in Methanol, 1000ug/mL, InChI=1/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H, 5310-57-6
Theoretical properties:
molecular_formula: C6H12
molecular_weight: 84.16 g/mol
exact_mass: 84.093900383 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 6
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: COLORLESS LIQUID
color: COLORLESS LIQUID
odor: Like gasoline
boiling_point: 161.2 °F at 760 mmHg (NTP, 1992)
melting_point: -224.3 °F (NTP, 1992)
density: 0.749 at 68 °F (USCG, 1999) - Less dense than water; will float
solubility: less than 1 mg/mL at 72 °F (NTP, 1992)
flash_point: -11 °F (NTP, 1992)
vapor_pressure: 100 mmHg at 64.2 °F ; 200 mmHg at 93.2 °F (NTP, 1992)
Descriptions:
pubchem: Methylcyclopentane is a cycloalkane that is cyclopentane substituted by a single methyl group. It has a role as a plant metabolite and a human metabolite. It is a volatile organic compound and a cycloalkane. It derives from a hydride of a cyclopentane.
chebi: A cycloalkane that is cyclopentane substituted by a single methyl group.
chembl: METHYLCYCLOPENTANE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Methylcyclopentane is an organic compound with the chemical formula CH3C5H9. It is a colourless, flammable liquid with a faint odor. It is a component of the naphthene fraction of petroleum usually obtained as a mixture with cyclohexane. It is mainly converted in naphthene reformers to benzene.
As of early 1990s, it was present in American and European gasoline in small amounts, and by 2011 its share in US gasoline varied between 1 and 3%. It has a research octane number of 103 and motor octane number of 95.
The C6 core of methylcyclopentane is not perfectly planar and can pucker to alleviate stress in its structure.
Compound: Hexyl acetate
SMILES: O=C(OCCCCCC)C
InChIKey: AOGQPLXWSUTHQB-UHFFFAOYSA-N
Synonyms: Hexyl acetate, 142-92-7, n-Hexyl acetate, Acetic Acid Hexyl Ester, ACETIC ACID, HEXYL ESTER, Hexyl ethanoate, 1-Hexyl acetate, n-Hexyl ethanoate, Hexyl alcohol, acetate, FEMA No. 2565, Hexylester kyseliny octove, NSC 7323, MFCD00009524, Acetic acid n-hexyl ester, Hexyl ester of acetic acid, 7U7KU3MWT0, DTXSID6022006, NSC-7323, l-Hexyl acetate, Hexyl acetate (natural), HSDB 5641, Hexylester kyseliny octove [Czech], EINECS 205-572-7, UNII-7U7KU3MWT0, BRN 1747138, AI3-28569, Acetate C6, Hexyl acetate, 99%, acidic acid hexyl ester, Acetic acid-hexyl ester, N- HEXYL ACETATE, DSSTox_CID_2006, EC 205-572-7, Acetic acid, n-hexyl ester, DSSTox_RID_78665, EXCEED 600, HEXYL ACETATE [FCC], DSSTox_GSID_29061, SCHEMBL94649, SCHEMBL94650, HEXYL ACETATE [FHFI], 4-02-00-00159 (Beilstein Handbook Reference), WLN: 6OV1, SCHEMBL127398, SCHEMBL129583, HEXYL ESTER ACETIC ACID, DTXCID602006, SCHEMBL6393350, CHEMBL2228454, SCHEMBL11476479, CHEBI:87510, FEMA 2565, NSC7323, Hexyl acetate, analytical standard, Tox21_200711, Tox21_301393, LMFA07010184, SBB060306, Hexyl acetate, >=98%, FCC, FG, AKOS015907932, MSK014089-100B, ACETIC ACID, HEXYL ESTER [HSDB], NCGC00248805-01, NCGC00255245-01, NCGC00258265-01, CAS-142-92-7, FH175244, LS-13519, CAS-88230-35-7, A0032, Hexyl acetate, natural, >=98%, FCC, FG, NS00003895, ST50823926, Hexyl acetate Solution in Acetone, 100ug/mL, Q418672
Theoretical properties:
molecular_formula: C8H16O2
molecular_weight: 144.21 g/mol
exact_mass: 144.115029749 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 6
heavy_atom_count: 10
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
odor: Sweet-fruity, pearl-like odor
boiling_point: 334.4 to 338 °F at 760 mmHg (USCG, 1999)
melting_point: -112 °F (USCG, 1999)
density: 0.876 (USCG, 1999) - Less dense than water; will float
solubility: Very soluble in alcohol and ether
flash_point: 99 °F (USCG, 1999)
vapor_pressure: 1.32 [mmHg]
Descriptions:
pubchem: Hexyl acetate is the acetate ester of hexan-1-ol. It has a role as a metabolite. It is functionally related to a hexan-1-ol.
chebi: The acetate ester of  hexan-1-ol.
chembl: HEXYL ACETATE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Hexyl acetate is an ester with the molecular formula C8H16O2.  It is mainly used as a solvent for resins, polymers, fats and oils. It is also used as a paint additive to improve its dispersion on a surface.
Hexyl acetate is also used as a flavoring because of its fruity odor, and it is naturally present in many fruits (such as apples and plums) as well as alcoholic beverages.
Compound: CHEMBL285066
SMILES: O=C1N(CC(=O)N2C1CCC2)CN3CCN(c4c5c(ccc4)cccc5)CC3
InChIKey: CTZWGZSINBFHFD-UHFFFAOYSA-N
Synonyms: CHEMBL285066, 2-(4-Naphthalen-1-yl-piperazin-1-ylmethyl)-hexahydro-pyrrolo[1,2-a]pyrazine-1,4-dione, SCHEMBL29392013, BDBM50126475, Q12744889, 2-[(4-Naphthalen-1-ylpiperazin-1-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
Theoretical properties:
molecular_formula: C22H26N4O2
molecular_weight: 378.5 g/mol
exact_mass: 378.20557608 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 28
topological_polar_surface_area: 47.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: CSP-2503 is a potent and selective 5-HT1A receptor agonist, 5-HT2A receptor antagonist, and 5-HT3 receptor antagonist of the naphthylpiperazine class. First synthesized in 2003, it was designed based on computational models and QSAR studies. In rat studies, CSP-2503 has demonstrated anxiolytic effects, and thus has been suggested as a treatment for anxiety in humans with a multimodal mechanism of action.
Compound: Q7263189
SMILES: O=C1NC(C(=O)NCCCCC(C(NC(C(NC1C(O)C)=O)CCCN(O)C=O)=O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2N3c4c(C=C(C3NCC2)NC(=O)CCC(N)C(=O)O)cc(O)c(c4)O)CO)CCCN=C(N)N)CO)CCCN(O)C=O)C(O)C
InChIKey: QIRRYPHVUMPBDX-UHFFFAOYSA-N
Synonyms: Q7263189
Theoretical properties:
molecular_formula: C56H88N18O22
molecular_weight: 1365.4 g/mol
exact_mass: 1364.63205651 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 23
hydrogen_bond_acceptor_count: 26
rotatable_bond_count: 31
heavy_atom_count: 96
topological_polar_surface_area: 636 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: glycyl-l-histidyl-l-lysine
SMILES: O=C(O)[C@@H](NC(=O)[C@@H](NC(=O)CN)Cc1[nH]cnc1)CCCCN
InChIKey: MVORZMQFXBLMHM-QWRGUYRKSA-N
Synonyms: glycyl-l-histidyl-l-lysine, 49557-75-7, Prezatide, Liver cell growth factor, Glycyl-histidyl-lysine, Copper(II)ghk, KOLLAREN, ORISTAR GHK, Growth-modulating peptide (human), 39TG2H631E, PC-1020 FREE BASE, DTXSID30197831, NSC-379527, N(2)-(N-Glycyl-L-histidyl)-L-lysine, Natural Cedarwood Oil, RefChem:868497, Seacall Natural Cedarwood Oil, DTXCID90120322, Gly-his-lys, L-Lysine, glycyl-L-histidyl-, Tripeptide-1, Copper Peptide, GHK-Cu, MFCD00036754, NSC 379527, C14H24N6O4, (S)-6-Amino-2-((S)-2-(2-aminoacetamido)-3-(1H-imidazol-4-yl)propanamido)hexanoic acid, CHEMBL1814493, ghk, H-Gly-His-Lys-OH, Copper glycyl-histidyl-lysine, UNII-39TG2H631E, NSC379527, Copper Peptide(GHK-Cu, GHK-Copper), Tripeptide-1/GHK, Gly-L-His-L-Lys, GLY-HIS-LYS-OH, GHK [MI], (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid, SCHEMBL259085, C.P.P., orb1302801, SCHEMBL19087235, CHEBI:75430, GLXC-23067, EX-A7713, HY-P0046, BDBM50350478, AKOS016003505, AKOS040758595, DB11296, 1227510-36-2, AC-31946, BG162807, BP-41196, DA-72333, DS-14630, SY041831, CS-0005654, NS00070865, I10329, F045580, Glycyl-L-Histidyl-L-Lysine (H-Gly-L-His-L-Lys-OH), (2S)-6-amino-2-[(2S)-2-(2-aminoacetamido)-3-(1H-imidazol-5-yl)propanamido]hexanoic acid, (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-4-yl)propanoyl]amino]hexanoic acid, GHK, Prezatide monoacetate, Gly-His-Lys acetate, N2-(N-Glycyl-L-histidyl)-L-lysine monoacetate
Theoretical properties:
molecular_formula: C14H24N6O4
molecular_weight: 340.38 g/mol
exact_mass: 340.18590327 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 11
heavy_atom_count: 24
topological_polar_surface_area: 176 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Gly-His-Lys is a tripeptide composed of glycine, L-histidine and L-lysine residues joined in sequence. It has a role as a metabolite, a chelator, a hepatoprotective agent and a vulnerary.
chebi: A tripeptide composed of glycine, <small>L</small>-histidine and <small>L</small>-lysine residues joined in sequence.
chembl: Unnamed Compound is a protein listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Copper peptide GHK-Cu is a naturally occurring copper complex of the tripeptide glycyl-L-histidyl-L-lysine. The tripeptide has strong affinity for copper(II) and was first isolated from human plasma. It can be found also in saliva and urine.
SMILES: O1CC23c4c(ccc(c4)O)CC(C2CC1)N(CC5CC5)CC3
InChIKey: USEITRSTDJBLBU-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C19H25NO2
molecular_weight: 299.4 g/mol
exact_mass: 299.188529040 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 22
topological_polar_surface_area: 32.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Plicadin
SMILES: O=c1oc2c3c(OC(C)(C)C=C3)ccc2c4c1c5c(cc(O)cc5)o4
InChIKey: SPBFWPDNBGDCCJ-UHFFFAOYSA-N
Synonyms: Plicadin, 137551-37-2, BH5TRC6URK, SCHEMBL29572212, DTXSID501029563, Q7204947, 2H,6H-Benzofuro(3,2-C)pyrano(2,3-H)(1)benzopyran-6-one, 9-hydroxy-2,2-dimethyl-, 9-Hydroxy-2,2-dimethyl-2H,6H-[1]benzofuro[3,2-c]pyrano[2,3-h]chromen-6-one, 9-Hydroxy-2,2-dimethyl-2H,6H-benzofuro(3,2-C)pyrano(2,3-H)(1)benzopyran-6-one
Theoretical properties:
molecular_formula: C20H14O5
molecular_weight: 334.3 g/mol
exact_mass: 334.08412354 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 0
heavy_atom_count: 25
topological_polar_surface_area: 68.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Plicadin is a coumestan found in the herb Psoralea plicata.
Compound: CARTAZOLATE
SMILES: O=C(OCC)c1c(NCCCC)c2c(n(CC)nc2)nc1
InChIKey: IQNQAOGGWGCROX-UHFFFAOYSA-N
Synonyms: CARTAZOLATE, 34966-41-1, Cartazolato, Cartazolatum, SQ 65396, SQ-65396, NSC-166873, 8K93Z46WPY, DTXSID20188511, 4-Butylamino-1-ethyl-lH-pyrazolo-(3,4-b)pyridine-5-carboxylic acid ethyl ester, RefChem:918099, DTXCID80111002, ethyl 4-(butylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylate, CHEMBL8184, ethyl 4-(butylamino)-1-ethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate, 4-Butylamino-1-ethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid ethyl ester, Ethyl 4-(butylamino)-1-ethyl-1H-pyrazolo(3,4-b)-pyridine-5-carboxylate, Ethyl 4-(butylamino)-1-ethyl-1H-pyrazolo[3,4-b]-pyridine-5-carboxylate, 1H-Pyrazolo(3,4-b)pyridine-5-carboxylic acid, 4-(butylamino)-1-ethyl-, ethyl ester, Cartazolate [USAN:INN], Cartazolatum [INN-Latin], Cartazolato [INN-Spanish], UNII-8K93Z46WPY, NSC 166873, CARTAZOLATE [INN], Cartazolate (USAN/INN), CARTAZOLATE [USAN], SCHEMBL123839, IQNQAOGGWGCROX-UHFFFAOYSA-N, BDBM50098221, NSC166873, PDSP1_000995, PDSP2_000979, AKOS015909564, NS00122321, D03413, L001167, Q5047060, 1H-Pyrazolo[3, 4-(butylamino)-1-ethyl-, ethyl ester
Theoretical properties:
molecular_formula: C15H22N4O2
molecular_weight: 290.36 g/mol
exact_mass: 290.17427596 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 8
heavy_atom_count: 21
topological_polar_surface_area: 69 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: CARTAZOLATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Cartazolate (SQ-65,396) is a drug of the pyrazolopyridine class. It acts as a GABAA receptor positive allosteric modulator at the barbiturate binding site of the complex and has anxiolytic effects in animals. It is also known to act as an adenosine antagonist at the A1 and A2 subtypes and as a phosphodiesterase inhibitor. Cartazolate was tested in human clinical trials and was found to be efficacious for anxiety but was never marketed. It was developed by a team at E.R. Squibb and Sons in the 1970s.
Compound: PENTADECANOIC ACID
SMILES: O=C(O)CCCCCCCCCCCCCC
InChIKey: WQEPLUUGTLDZJY-UHFFFAOYSA-N
Synonyms: PENTADECANOIC ACID, 1002-84-2, Pentadecylic acid, n-Pentadecanoic acid, C15:0, CCW02D961F, DTXSID2021652, NSC-28486, DTXCID601652, FEMA NO. 4334, CHEBI:42504, NSC28486, fatty acid 15:0, RefChem:171339, 213-693-1, Pentadecyclic acid, n-Pentadecylic acid, MFCD00002745, 2,2-DIDEUTEROPENTADECANOIC ACID, Pentadecanoic acid, 99%, CHEMBL460025, Pentadecanoic-2,2-d2acid(9ci), NSC 28486, F15, EINECS 213-693-1, BRN 1773831, UNII-CCW02D961F, Pentadecyclate, n-Pentadecylate, AI3-36441, n-Pentadecanoate, pentadecans&#xe4;ure, PENTADECANOICACID, tetradecylcarboxylic acid, tetradecyl carboxylic acid, bmse000558, SCHEMBL6311, Pentadecanoic acid, >=99%, 4-02-00-01147 (Beilstein Handbook Reference), WLN: QV14, SCHEMBL147618, SCHEMBL251103, SCHEMBL421576, orb1299267, orb3025213, SCHEMBL1275174, SCHEMBL6797697, FA 15:0a, SCHEMBL10611067, MSK1713, PENTADECANOIC ACID [FHFI], HMS5085I12, Tox21_201197, BDBM50242348, LMFA01010015, s6234, STL453783, AKOS015903762, CS-W004283, EBC-612280, FA 15:0, HY-W004283, Pentadecanoic acid, analytical standard, NCGC00248954-01, NCGC00258749-01, AS-57005, BP-27916, SY009985, CAS-1002-84-2, Pentadecanoic acid, ~99% (capillary GC), DB-343938, NS00015703, P0035, ST51037413, EN300-176407, H10804, 9B1C70C0-EF6E-4FCF-A3D3-DACCDCCF791C, F321973, Q418951, 2,2-DIDEUTEROPENTADECANOIC ACID;PENTADECANOIC-2,2-D2 ACID
Theoretical properties:
molecular_formula: C15H30O2
molecular_weight: 242.40 g/mol
exact_mass: 242.224580195 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 13
heavy_atom_count: 17
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 52.3 °C
Descriptions:
pubchem: Pentadecanoic acid is a straight-chain saturated fatty acid containing fifteen-carbon atoms. It has a role as a plant metabolite, a food component, a Daphnia magna metabolite, an algal metabolite and a human blood serum metabolite. It is a long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a pentadecanoate.
chebi: A straight-chain saturated fatty acid containing fifteen-carbon atoms.
chembl: PENTADECANOIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Pentadecylic acid, also known as pentadecanoic acid or C15:0, is an odd-chain saturated fatty acid. Its molecular formula is CH3(CH2)13CO2H. It is a colorless solid.
A laboratory preparation involves permanganate oxidation of 1-hexadecene (CH3(CH2)13CH=CH2).
It is one of the most common odd-chain fatty acids, which are rare in nature. Pentadecylic acid is found primarily in dairy fat, as well as in ruminant meat and some fish and plants. The butterfat in cow milk is its major dietary source, comprising 1.2% of cow milk fat.
Rare genetic disorders causing unusually high concentrations of C15:0 and C17:0, including Refsum disease, Zellweger syndrome, and propionic acidemia, confirmed endogenous synthesis of these odd-chain FAs in humans, involving alpha oxidation.
Compound: Eckol
SMILES: O1c2c(Oc3c1c(O)cc(c3)O)c(O)cc(c2Oc4cc(O)cc(c4)O)O
InChIKey: PCZZRBGISTUIOA-UHFFFAOYSA-N
Synonyms: Eckol, 88798-74-7, 4-(3,5-dihydroxyphenoxy)dibenzo-p-dioxin-1,3,6,8-tetrol, 1-(3,5-Dihydroxyphenoxy)-2,4,7,9-tetrahydroxydibenzo-1,4-dioxin, 4-(3,5-dihydroxyphenoxy)oxanthrene-1,3,6,8-tetrol, DTXSID40237333, 4A5E8354UB, CHEBI:65819, RefChem:136256, DTXCID40159824, CHEMBL471187, 4-(3,5-dihydroxyphenoxy)-dibenzo(b,e)(1,4)dioxin-1,3,6,8-tetrol, 4-(3,5-Dihydroxyphenoxy)dibenzo[b,e][1,4]dioxine-1,3,6,8-tetraol, Dibenzo[b,e][1,4]dioxin-1,3,6,8-tetrol, 4-(3,5-dihydroxyphenoxy)-, DIBENZO(B,E)(1,4)DIOXIN-1,3,6,8-TETROL, 4-(3,5-DIHYDROXYPHENOXY)-, UNII-4A5E8354UB, orb1703479, SCHEMBL2562621, BDBM50259982, AKOS040745766, DA-63108, FE175743, HY-114203, CS-0079519, Q5332934, 4-(3,5-DIHYDROXYPHENOXY)DIBENZO(B,E)(1,4)DIOXIN-1,3,6,8-TETROL, Dibenzo(b,e)(1,4)-dioxin-1,3,6,8-tetrol, 4-(3,5-dihydroxyphenoxy)-
Theoretical properties:
molecular_formula: C18H12O9
molecular_weight: 372.3 g/mol
exact_mass: 372.04813196 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 2
heavy_atom_count: 27
topological_polar_surface_area: 149 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Eckol is a phlorotannin that is oxanthrene-1,3,6,8-tetrol substituted by a 3,5-dihydroxyphenoxy moiety at position 4. Isolated from the marine brown alga, Ecklonia cava, it exhibits antioxidant activity. It has a role as an antioxidant and a metabolite. It is functionally related to a phloroglucinol.
chebi: A phlorotannin that is oxanthrene-1,3,6,8-tetrol substituted by a 3,5-dihydroxyphenoxy moiety at position 4. Isolated from the marine brown alga, <em>Ecklonia cava</em>, it exhibits antioxidant activity.
chembl: ECKOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Eckol is a phlorotannin isolated from brown algae in the family Lessoniaceae such as species in the genus Ecklonia such as E. cava or E. kurome or in the genus Eisenia such as Eisenia bicyclis.
The molecule possesses a dibenzo-p-dioxin skeleton and a phloroglucinol component. The molecule can also be viewed as a phloroglucinol trimer.
It exhibits an antiplasmin inhibitory effect and a radioprotective effect in a mouse model. It also exhibits an in vitro cytoprotective effect against oxidative stress in Chinese hamster lung fibroblasts. It also shows antithrombotic and profibrinolytic activities.
Compound: [4,5,6-Trihydroxy-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)benzoate
SMILES: O=c1oc2c(O)c(O)cc3c2c4c1c(c(O)c(c4oc3=O)O)-c5c(O)c(O)c(O)cc5C(=O)OC6C(O)C(O)C(O)OC6COC(=O)c7cc(O)c(O)c(c7)O
InChIKey: UKIPVDAOZKIZJT-UHFFFAOYSA-N
Synonyms: [4,5,6-Trihydroxy-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)benzoate, C34H24O22, FT161104, [4,5,6-trihydroxy-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]tetrahydropyran-3-yl] 3,4,5-trihydroxy-2-(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)benzoate
Theoretical properties:
molecular_formula: C34H24O22
molecular_weight: 784.5 g/mol
exact_mass: 784.07592239 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 13
hydrogen_bond_acceptor_count: 22
rotatable_bond_count: 8
heavy_atom_count: 56
topological_polar_surface_area: 377 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Hexahydroxydiphenic acid
SMILES: O=C(O)c1c(c(O)c(O)c(c1)O)-c2c(O)c(O)c(O)cc2C(=O)O
InChIKey: MFTSECOLKFLUSD-UHFFFAOYSA-N
Synonyms: Hexahydroxydiphenic acid, DTXSID901029565, 128785-08-0, RefChem:1086556, DTXCID901514788, 2-(6-carboxy-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxybenzoic acid, CHEMBL5179584, 4,4',5,5',6,6'-hexahydroxydiphenic acid, SCHEMBL674849, SCHEMBL29493314, SCHEMBL31674337, BDBM50595332, C23062, Q5748807
Theoretical properties:
molecular_formula: C14H10O10
molecular_weight: 338.22 g/mol
exact_mass: 338.02739651 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 8
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 3
heavy_atom_count: 24
topological_polar_surface_area: 196 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a unknown type listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Hexahydroxydiphenic acid is an organic compound with the formula [(HO)3C6HCO2H]2. It is the oxidatively coupled derivative of gallic acid It is a white solid, although samples are typically brown owing to oxidation.