introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a sphinganine derivative having a beta-D-glucosyl group at the 1-position and an octadecanoyl group attached to the nitrogen. It has a role as an epitope.
IUPAC name: N-[(2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]octadecanamide
SMILES: CCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][=Branch1][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C42H83NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h35-37,39-42,44-45,47-49H,3-34H2,1-2H3,(H,43,46)/t35-,36+,37+,39+,40-,41+,42+/m0/s1
Topological polar surface area: 149.0
XLogP: 12.9
The molecule is a chlorophenoxyacetic acid that is (4-chlorophenoxy)acetic acid substituted by a methyl group at position 2. It has a role as a synthetic auxin, an environmental contaminant and a phenoxy herbicide. It is a chlorophenoxyacetic acid and a member of monochlorobenzenes.
IUPAC name: 2-(4-chloro-2-methylphenoxy)acetic acid
SMILES: Cc1cc(Cl)ccc1OCC(=O)O
SELFIES: [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
Topological polar surface area: 46.5
XLogP: 2.6
The molecule is a member of the class of 1,3-benzoxazoles that is 1,3-benzoxazol-2-ol in which the hydrogen atom at position 5 is substituted by chlorine. A centrally acting muscle relaxant with sedative properties, it is used for the symptomatic treatment of painful muscle spasm. It has a role as a muscle relaxant and a sedative. It is a member of 1,3-benzoxazoles, an organochlorine compound and a heteroaryl hydroxy compound.
IUPAC name: 5-chloro-3H-1,3-benzoxazol-2-one
SMILES: Oc1nc2cc(Cl)ccc2o1
SELFIES: [O][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2]
InChI: InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
Topological polar surface area: 38.3
XLogP: 1.8
The molecule is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Ala-Leu. It is a tautomer of an Ala-Leu.
IUPAC name: (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-4-methylpentanoate
SMILES: CC(C)C[C@H](N=C(O)[C@H](C)N)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][O][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H18N2O3/c1-5(2)4-7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1
Topological polar surface area: 96.9
XLogP: -2.1
The molecule is a sulfonamide, a member of tryptamines and a heteroarylpiperidine. It has a role as a serotonergic agonist and a vasoconstrictor agent.
IUPAC name: N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethanesulfonamide
SMILES: CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1
SELFIES: [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][C][=C][NH1][C][=C][Branch1][N][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][Ring1][N][=C][Ring1][S]
InChI: InChI=1S/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3
Topological polar surface area: 73.6
XLogP: 2.0
The molecule is an isomer of selinene where the double bond in the octahydronaphthalene ring system is endocyclic (2R,4aR,8aR)-configuration.. It has a role as a plant metabolite. It is a selinene and a member of octahydronaphthalenes.
IUPAC name: (3R,4aR,8aR)-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene
SMILES: C=C(C)[C@@H]1CC[C@@]2(C)CCC=C(C)[C@@H]2C1
SELFIES: [C][=C][Branch1][C][C][C@@H1][C][C][C@@][Branch1][C][C][C][C][C][=C][Branch1][C][C][C@@H1][Ring1][Branch2][C][Ring1][N]
InChI: InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14+,15-/m1/s1
Topological polar surface area: 0.0
XLogP: 5.2
The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of benzo scarlet 4BNS free acid. It is a conjugate base of a benzo scarlet 4BNS free acid.
IUPAC name: 4-hydroxy-7-[[5-hydroxy-7-sulfonato-6-[(6-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-2-yl]carbamoylamino]-3-[(3-methoxyphenyl)diazenyl]naphthalene-2-sulfonate
SMILES: COc1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(NC(=O)Nc4ccc5c([O-])c(N=Nc6ccc7cc(S(=O)(=O)[O-])ccc7c6)c(S(=O)(=O)O)cc5c4)ccc3c2[O-])c1
SELFIES: [C][O][C][=C][C][=C][C][Branch2][#Branch1][P][N][=N][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Branch1][P][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][O-1][=C][Branch2][Ring1][O][N][=N][C][=C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][Ring1][#Branch2][=C][Ring1][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C][C][=C][C][Ring2][Ring2][=Branch2][=C][Ring2][Ring2][P][O-1][=C][Ring2][Branch1][#Branch2]
InChI: InChI=1S/C38H28N6O13S3/c1-57-28-4-2-3-26(19-28)41-43-34-32(59(51,52)53)17-22-14-24(8-11-30(22)36(34)45)39-38(47)40-25-9-12-31-23(15-25)18-33(60(54,55)56)35(37(31)46)44-42-27-7-5-21-16-29(58(48,49)50)10-6-20(21)13-27/h2-19,45-46H,1H3,(H2,39,40,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/p-3
Topological polar surface area: 337.0
XLogP: 5.0
The molecule is a pyridinecarboxamide that is nicotinamide substituted by a methyl group at C-2. It has a role as a metabolite. It derives from a nicotinamide.
IUPAC name: 2-methylpyridine-3-carboxamide
SMILES: Cc1ncccc1C(=N)O
SELFIES: [C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=N][O]
InChI: InChI=1S/C7H8N2O/c1-5-6(7(8)10)3-2-4-9-5/h2-4H,1H3,(H2,8,10)
Topological polar surface area: 56.0
XLogP: 0.1
The molecule is a retinol in which all four exocyclic double bonds have E- (trans-) geometry. It has a role as a human metabolite and a mouse metabolite. It is a retinol and a primary allylic alcohol.
IUPAC name: (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1
SELFIES: [C][C][=C][Branch1][P][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
Topological polar surface area: 20.2
XLogP: 5.7
The molecule is a pteroate that is the conjugate base of 7,8-dihydropteroic acid, arising from deprotonation of the carboxy group. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a pteroate. It is a conjugate base of a 7,8-dihydropteroic acid.
IUPAC name: 4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoate
SMILES: N=c1nc([O-])c2c([nH]1)NCC(CNc1ccc(C(=O)O)cc1)=N2
SELFIES: [N][=C][N][=C][Branch1][C][O-1][C][=C][Branch1][Ring2][NH1][Ring1][#Branch1][N][C][C][Branch2][Ring1][C][C][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][=N][Ring2][Ring1][C]
InChI: InChI=1S/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21)/p-1
Topological polar surface area: 144.0
XLogP: 0.5
The molecule is the 17-O-propionate ester of clobetasol. A potent corticosteroid, it is used to treat various skin disorders, including exzema and psoriasis. It has a role as an anti-inflammatory drug. It is an 11beta-hydroxy steroid, a 20-oxo steroid, a glucocorticoid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a chlorinated steroid. It derives from a clobetasol and a propionic acid.
IUPAC name: [(8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
SMILES: CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
SELFIES: [C][C][C][=Branch1][C][=O][O][C@][Branch1][#Branch1][C][=Branch1][C][=O][C][Cl][C@@H1][Branch1][C][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@@][Ring2][Ring1][C][Ring2][Ring1][#Branch2][C]
InChI: InChI=1S/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1
Topological polar surface area: 80.7
XLogP: 3.8
The molecule is a pentacyclic triterpenoid that is olean-18-ene substituted by a beta-hydroxy group at position 3 and oxo group at position 1. It has been isolated from the leaves and twigs of Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a secondary alcohol and a cyclic terpene ketone. It derives from a hydride of an oleanane.
IUPAC name: (3S,4aS,6aS,6aR,6bR,8aR,14aS,14bR)-3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-3,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-2H-picen-1-one
SMILES: CC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)C(=O)C[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC1
SELFIES: [C][C][Branch1][C][C][C][=C][C@H1][C][C][C@@H1][C@@][Branch1][C][C][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][O][C][C][C@@][Ring1][#C][Branch1][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C][C][C@@][Ring2][Ring1][=Branch2][Branch1][C][C][C][C][Ring2][Ring1][#C]
InChI: InChI=1S/C30H48O2/c1-25(2)13-14-27(5)15-16-28(6)19(20(27)18-25)9-10-22-29(28,7)12-11-21-26(3,4)23(31)17-24(32)30(21,22)8/h18-19,21-23,31H,9-17H2,1-8H3/t19-,21+,22+,23+,27-,28-,29-,30+/m1/s1
Topological polar surface area: 37.3
XLogP: 8.1
The molecule is an S-farnesyl-L-cysteine where the C=C double bonds at the 2- and 6-positions both have (E)-configuration. It is a tautomer of a S-[(2E,6E)-farnesyl]-L-cysteine zwitterion.
IUPAC name: (2R)-2-amino-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](N)C(=O)O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][S][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H31NO2S/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-22-13-17(19)18(20)21/h7,9,11,17H,5-6,8,10,12-13,19H2,1-4H3,(H,20,21)/b15-9+,16-11+/t17-/m0/s1
Topological polar surface area: 88.6
XLogP: 2.5
The molecule is an organic heterotetracyclic compound that is 4,4,6a,12b-tetramethyl-11-oxo-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromen-3-yl acetate substituted by hydroxy groups at positions 4a and 12a and by a 4-methoxyphenyl group at position 9 (the 3R,4aR,6aR,12aS,12bS steroisomer). Isolated from the culture broth of Penicillium, it acts as a selective inhibitor of acetylcholinesterase. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an antimicrobial agent and a Penicillium metabolite. It is an organic heterotetracyclic compound, an aromatic ether, a tertiary alcohol, a cyclic ketone, a delta-lactone and an acetate ester.
IUPAC name: [(1S,2S,5R,7R,10R)-1,7-dihydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-16-oxo-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] acetate
SMILES: COc1ccc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)CC[C@@H](OC(C)=O)C(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Branch1][N][C][=C][C][=C][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][#Branch1][C][C@][Branch1][C][O][C@@][Branch1][C][C][C][C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Branch1][C][C][Branch1][C][C][C@][Ring1][=N][Branch1][C][O][C][C][C@@][Ring2][Ring1][Ring1][Branch1][C][C][O][Ring2][Ring1][O][C][=C][Ring2][Ring2][Ring1]
InChI: InChI=1S/C29H36O8/c1-17(30)35-23-11-12-26(4)28(32,25(23,2)3)14-13-27(5)29(26,33)16-20-22(37-27)15-21(36-24(20)31)18-7-9-19(34-6)10-8-18/h7-10,15,23,32-33H,11-14,16H2,1-6H3/t23-,26+,27-,28-,29+/m1/s1
Topological polar surface area: 112.0
XLogP: 3.5
The molecule is a methanesulfonate salt obtained by reaction of eribulin with one equivalent of methanesulfonic acid. A fully synthetic macrocyclic ketone analogue of marine sponge natural products. Inhibits growth phase of microtubules via tubulin-based antimitotic mechanism, which leads to G2/M cell-cycle block, disruption of mitotic spindles, and, ultimately, apoptotic cell death after prolonged mitotic blockage. It has a role as an antineoplastic agent and a microtubule-destabilising agent. It contains an eribulin(1+).
IUPAC name: (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one;methanesulfonic acid
SMILES: C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)CN)O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C.CS(=O)(=O)O
SELFIES: [C][=C][C][C@@H1][C][C][C@@][C][C@H1][O][C@H1][C@@H1][Branch1][Ring2][O][Ring1][#Branch1][C@H1][O][C@H1][Branch1][S][C][C][C@@H1][Ring1][=Branch1][O][C@H1][Ring1][O][C@H1][Ring1][=C][O][Ring1][P][C][C][=Branch1][C][=O][C][C@@H1][C@@H1][Branch1][Ring1][O][C][C@@H1][Branch1][Branch2][C][C@H1][Branch1][C][O][C][N][O][C@H1][Ring1][N][C][C@H1][O][C@@H1][Branch1][O][C][C][C@@H1][Ring2][Ring2][=N][O][Ring2][Ring2][N][C][C@@H1][Branch1][C][C][C][Ring1][O][=C].[C][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C40H59NO11.CH4O3S/c1-19-11-24-5-7-28-20(2)12-26(45-28)9-10-40-17-33-36(51-40)37-38(50-33)39(52-40)35-29(49-37)8-6-25(47-35)13-22(42)14-27-31(16-30(46-24)21(19)3)48-32(34(27)44-4)15-23(43)18-41;1-5(2,3)4/h19,23-39,43H,2-3,5-18,41H2,1,4H3;1H3,(H,2,3,4)/t19-,23+,24+,25-,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39+,40+;/m1./s1
Topological polar surface area: 209.0
The molecule is a member of the class of phenols that is phenol which is substituted by a propyl group at position 2. It has a role as a flavouring agent and a plant metabolite.
IUPAC name: 2-propylphenol
SMILES: CCCc1ccccc1O
SELFIES: [C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
InChI: InChI=1S/C9H12O/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7,10H,2,5H2,1H3
Topological polar surface area: 20.2
XLogP: 2.9
The molecule is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as capryl (decanoyl) while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively. It derives from a decanoic acid, a linoleic acid and a hexadecanoic acid. It is a conjugate acid of a N-capryl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-).
IUPAC name: [(2R)-1-[2-(decanoylamino)ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN=C(O)CCCCCCCCC
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C49H92NO9P/c1-4-7-10-13-16-18-20-22-23-25-27-29-32-35-38-41-49(53)59-46(44-56-48(52)40-37-34-31-28-26-24-21-19-17-14-11-8-5-2)45-58-60(54,55)57-43-42-50-47(51)39-36-33-30-15-12-9-6-3/h16,18,22-23,46H,4-15,17,19-21,24-45H2,1-3H3,(H,50,51)(H,54,55)/b18-16-,23-22-/t46-/m1/s1
Topological polar surface area: 138.0
XLogP: 16.3
The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of 1,3,4,5,7,8-hexahydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonic acid. It is a conjugate base of a 1,3,4,5,7,8-hexahydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonic acid.
IUPAC name: 1,3,4,5,7,8-hexahydroxy-9,10-dioxoanthracene-2,6-disulfonate
SMILES: O=C1c2c([O-])c(O)c(S(=O)(=O)O)c(O)c2C(=O)c2c([O-])c(O)c(S(=O)(=O)O)c(O)c21
SELFIES: [O][=C][C][=C][Branch1][C][O-1][C][Branch1][C][O][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][C][O][=C][Ring1][=N][C][=Branch1][C][=O][C][=C][Branch1][C][O-1][C][Branch1][C][O][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][C][O][=C][Ring1][=N][Ring2][Ring1][=N]
InChI: InChI=1S/C14H8O14S2/c15-5-1-3(9(19)13(29(23,24)25)11(21)7(1)17)6(16)2-4(5)10(20)14(30(26,27)28)12(22)8(2)18/h17-22H,(H,23,24,25)(H,26,27,28)/p-2
Topological polar surface area: 287.0
XLogP: 0.3
The molecule is a methyl ketone that is pent-1-ene substituted by an oxo group at position 4. It has a role as a metabolite. It is a methyl ketone and an olefinic compound.
IUPAC name: pent-4-en-2-one
SMILES: C=CCC(C)=O
SELFIES: [C][=C][C][C][Branch1][C][C][=O]
InChI: InChI=1S/C5H8O/c1-3-4-5(2)6/h3H,1,4H2,2H3
Topological polar surface area: 17.1
XLogP: 0.7
The molecule is an oligopeptide comprising pyroglutamyl, histidyl, tryptophyl, seryl, tyrosyl, D-tryptophyl, leucyl, arginyl, prolyl and glycinamide residues joined in sequence. It is an agonist analogue of gonadotropin-releasing hormone. It has a role as a gonadotropin releasing hormone agonist, an antineoplastic agent and a contraceptive drug.
IUPAC name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILES: CC(C)C[C@H](N=C(O)[C@@H](Cc1c[nH]c2ccccc12)N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@H](CO)N=C(O)[C@H](Cc1c[nH]c2ccccc12)N=C(O)[C@H](Cc1cnc[nH]1)N=C(O)[C@@H]1CCC(O)=N1)C(O)=N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(O)=NCC(=N)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch2][Branch2][#Branch2][N][=C][Branch1][C][O][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][=C][Branch1][C][O][C@@H1][C][C][C][Branch1][C][O][=N][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C][C][=Branch1][C][=N][O]
InChI: InChI=1S/C64H82N18O13/c1-34(2)23-46(56(88)75-45(13-7-21-69-64(66)67)63(95)82-22-8-14-52(82)62(94)72-31-53(65)85)76-58(90)48(25-36-28-70-42-11-5-3-9-40(36)42)78-57(89)47(24-35-15-17-39(84)18-16-35)77-61(93)51(32-83)81-59(91)49(26-37-29-71-43-12-6-4-10-41(37)43)79-60(92)50(27-38-30-68-33-73-38)80-55(87)44-19-20-54(86)74-44/h3-6,9-12,15-18,28-30,33-34,44-52,70-71,83-84H,7-8,13-14,19-27,31-32H2,1-2H3,(H2,65,85)(H,68,73)(H,72,94)(H,74,86)(H,75,88)(H,76,90)(H,77,93)(H,78,89)(H,79,92)(H,80,87)(H,81,91)(H4,66,67,69)/t44-,45-,46-,47-,48+,49-,50-,51-,52-/m0/s1
Topological polar surface area: 490.0
XLogP: -0.3
The molecule is a glycosylglucose consisting of beta-D-xylofuranose and beta-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It derives from a beta-D-xylofuranose and a beta-D-glucose.
IUPAC name: (2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
SMILES: OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C][C@H1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C11H20O10/c12-1-3-5(13)9(17)11(21-3)19-2-4-6(14)7(15)8(16)10(18)20-4/h3-18H,1-2H2/t3-,4-,5+,6-,7+,8-,9-,10-,11-/m1/s1
Topological polar surface area: 169.0
XLogP: -4.1
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,23Z,26Z,29Z,32Z,35Z)-3-hydroxyoctatriacontapentaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,23Z,26Z,29Z,32Z,35Z)-3-hydroxyoctatriacontapentaenoyl-CoA(4-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (3R,23Z,26Z,29Z,32Z,35Z)-3-hydroxyoctatriaconta-23,26,29,32,35-pentaenethioate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C59H100N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-47(67)42-50(69)88-41-40-61-49(68)38-39-62-57(72)54(71)59(2,3)44-81-87(78,79)84-86(76,77)80-43-48-53(83-85(73,74)75)52(70)58(82-48)66-46-65-51-55(60)63-45-64-56(51)66/h5-6,8-9,11-12,14-15,17-18,45-48,52-54,58,67,70-71H,4,7,10,13,16,19-44H2,1-3H3,(H,61,68)(H,62,72)(H,76,77)(H,78,79)(H2,60,63,64)(H2,73,74,75)/b6-5-,9-8-,12-11-,15-14-,18-17-/t47-,48-,52-,53-,54+,58-/m1/s1
Topological polar surface area: 409.0
XLogP: 8.6
The molecule is a 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are stearoyl and (8Z,11Z,14Z)-eicosatrienoyl group respectively. It has a role as a mouse metabolite. It derives from an all-cis-icosa-8,11,14-trienoic acid and an octadecanoic acid.
IUPAC name: (2S)-2-amino-3-[hydroxy-[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C44H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,40-41H,3-10,12,14-16,18,20-21,23,25-39,45H2,1-2H3,(H,48,49)(H,50,51)/b13-11-,19-17-,24-22-/t40-,41+/m1/s1
Topological polar surface area: 172.0
XLogP: 10.8