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Showing structure for #
Mrv1652309042000242D 30 31 0 0 0 0 999 V2000 9993.807010000.0511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.6567 9999.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.3706 9998.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.0846 9999.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.7985 9998.8096 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9999.5120 9999.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.2257 9998.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.9413 9999.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.6548 9998.8096 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10002.3704 9999.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.0839 9998.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.7974 9999.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.5130 9998.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10005.2265 9999.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.5130 9997.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.6548 9997.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.7985 9997.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.6567 9998.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9992.3794 9999.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9992.3794 9997.5669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9993.8064 9999.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9993.0920 9998.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9993.0919 9997.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9993.8063 9997.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995.2315 9999.2202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9994.5170 9998.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9994.5170 9997.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995.2315 9997.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995.9459 9997.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995.9459 9998.8077 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 1 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 1 21 1 0 0 0 0 23 20 1 0 0 0 0 22 19 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 25 26 1 0 0 0 0 25 30 1 0 0 0 0 30 2 1 0 0 0 0 30 18 1 1 0 0 0 26 21 2 0 0 0 0 24 27 2 0 0 0 0 M END > <DATABASE_ID> EE000238 > <DATABASE_NAME> test > <SMILES> CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=CC(O)=C(C)C(C)=C2O1 > <INCHI_IDENTIFIER> InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1 > <INCHI_KEY> QUEDXNHFTDJVIY-DQCZWYHMSA-N > <FORMULA> C28H48O2 > <MOLECULAR_WEIGHT> 416.6795 > <EXACT_MASS> 416.36543078 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 78 > <JCHEM_AVERAGE_POLARIZABILITY> 54.11729989786745 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol > <ALOGPS_LOGP> 8.81 > <JCHEM_LOGP> 9.994295870666667 > <ALOGPS_LOGS> -7.75 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.470460494566392 > <JCHEM_PKA_STRONGEST_BASIC> -4.852416276824041 > <JCHEM_POLAR_SURFACE_AREA> 29.46 > <JCHEM_REFRACTIVITY> 130.33289999999994 > <JCHEM_ROTATABLE_BOND_COUNT> 12 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.37e-06 g/l > <JCHEM_TRADITIONAL_IUPAC> gamma-tocopherol > <JCHEM_VEBER_RULE> 0 $$$$
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MOL
SDF
PDB
SMILES
InChI
Structure for EE000238 (gamma-Tocopherol)
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3D Structure for EE000238 (gamma-Tocopherol)
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Mrv1652309042000242D 30 31 0 0 0 0 999 V2000 9993.807010000.0511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.6567 9999.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.3706 9998.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.0846 9999.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.7985 9998.8096 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9999.5120 9999.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.2257 9998.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.9413 9999.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.6548 9998.8096 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10002.3704 9999.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.0839 9998.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.7974 9999.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.5130 9998.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10005.2265 9999.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.5130 9997.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.6548 9997.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.7985 9997.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.6567 9998.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9992.3794 9999.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9992.3794 9997.5669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9993.8064 9999.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9993.0920 9998.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9993.0919 9997.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9993.8063 9997.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995.2315 9999.2202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9994.5170 9998.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9994.5170 9997.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995.2315 9997.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995.9459 9997.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995.9459 9998.8077 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 1 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 1 21 1 0 0 0 0 23 20 1 0 0 0 0 22 19 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 25 26 1 0 0 0 0 25 30 1 0 0 0 0 30 2 1 0 0 0 0 30 18 1 1 0 0 0 26 21 2 0 0 0 0 24 27 2 0 0 0 0 M END > <DATABASE_ID> EE000238 > <DATABASE_NAME> test > <SMILES> CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=CC(O)=C(C)C(C)=C2O1 > <INCHI_IDENTIFIER> InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1 > <INCHI_KEY> QUEDXNHFTDJVIY-DQCZWYHMSA-N > <FORMULA> C28H48O2 > <MOLECULAR_WEIGHT> 416.6795 > <EXACT_MASS> 416.36543078 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 78 > <JCHEM_AVERAGE_POLARIZABILITY> 54.11729989786745 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol > <ALOGPS_LOGP> 8.81 > <JCHEM_LOGP> 9.994295870666667 > <ALOGPS_LOGS> -7.75 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.470460494566392 > <JCHEM_PKA_STRONGEST_BASIC> -4.852416276824041 > <JCHEM_POLAR_SURFACE_AREA> 29.46 > <JCHEM_REFRACTIVITY> 130.33289999999994 > <JCHEM_ROTATABLE_BOND_COUNT> 12 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.37e-06 g/l > <JCHEM_TRADITIONAL_IUPAC> gamma-tocopherol > <JCHEM_VEBER_RULE> 0 $$$$