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Showing structure for #
Mrv0541 04191212032D 32 34 0 0 1 0 999 V2000 -1.0890 1.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0890 -0.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4101 -0.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8950 0.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8035 0.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0890 -1.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8035 0.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8035 -1.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8035 -2.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0890 -2.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5179 -2.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3745 -2.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5179 -3.6735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8035 -4.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2324 -4.0860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3044 2.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4101 1.9440 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1246 2.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8390 1.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9825 2.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2680 1.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5535 2.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4101 1.1190 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1246 1.5315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3745 0.0390 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3745 -0.7860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3745 0.8640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3745 1.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2680 1.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9825 1.5315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0890 -3.6735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3745 -4.0860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25 27 1 0 0 0 0 27 23 1 0 0 0 0 27 1 1 0 0 0 0 25 2 1 0 0 0 0 25 3 1 0 0 0 0 23 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 31 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 31 14 1 0 0 0 0 13 15 1 6 0 0 0 3 4 1 0 0 0 0 5 7 1 0 0 0 0 13 14 1 0 0 0 0 23 17 1 0 0 0 0 17 16 1 6 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 22 29 1 0 0 0 0 29 20 1 0 0 0 0 29 21 1 0 0 0 0 23 24 1 6 0 0 0 25 26 1 6 0 0 0 27 28 1 1 0 0 0 29 30 1 0 0 0 0 31 32 1 1 0 0 0 M END > <DATABASE_ID> EE001443 > <DATABASE_NAME> ExposomeExplorer > <SMILES> C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C > <INCHI_IDENTIFIER> InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1 > <INCHI_KEY> GMRQFYUYWCNGIN-NKMMMXOESA-N > <FORMULA> C27H44O3 > <MOLECULAR_WEIGHT> 416.6365 > <EXACT_MASS> 416.329045274 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_AVERAGE_POLARIZABILITY> 51.02439043535808 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol > <ALOGPS_LOGP> 5.51 > <JCHEM_LOGP> 4.3507409966666675 > <ALOGPS_LOGS> -4.80 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 15.288747760735944 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.392873609845417 > <JCHEM_PKA_STRONGEST_BASIC> -1.2544418727034898 > <JCHEM_POLAR_SURFACE_AREA> 60.69 > <JCHEM_REFRACTIVITY> 126.53249999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 6.67e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> calcitriol > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for EE001443 (1,25-Dihydroxycholecalciferol)
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3D Structure for EE001443 (1,25-Dihydroxycholecalciferol)
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Mrv0541 04191212032D 32 34 0 0 1 0 999 V2000 -1.0890 1.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0890 -0.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4101 -0.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8950 0.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8035 0.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0890 -1.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8035 0.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8035 -1.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8035 -2.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0890 -2.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5179 -2.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3745 -2.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5179 -3.6735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8035 -4.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2324 -4.0860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3044 2.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4101 1.9440 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1246 2.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8390 1.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9825 2.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2680 1.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5535 2.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4101 1.1190 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1246 1.5315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3745 0.0390 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3745 -0.7860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3745 0.8640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3745 1.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2680 1.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9825 1.5315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0890 -3.6735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3745 -4.0860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25 27 1 0 0 0 0 27 23 1 0 0 0 0 27 1 1 0 0 0 0 25 2 1 0 0 0 0 25 3 1 0 0 0 0 23 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 31 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 31 14 1 0 0 0 0 13 15 1 6 0 0 0 3 4 1 0 0 0 0 5 7 1 0 0 0 0 13 14 1 0 0 0 0 23 17 1 0 0 0 0 17 16 1 6 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 22 29 1 0 0 0 0 29 20 1 0 0 0 0 29 21 1 0 0 0 0 23 24 1 6 0 0 0 25 26 1 6 0 0 0 27 28 1 1 0 0 0 29 30 1 0 0 0 0 31 32 1 1 0 0 0 M END > <DATABASE_ID> EE001443 > <DATABASE_NAME> ExposomeExplorer > <SMILES> C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C > <INCHI_IDENTIFIER> InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1 > <INCHI_KEY> GMRQFYUYWCNGIN-NKMMMXOESA-N > <FORMULA> C27H44O3 > <MOLECULAR_WEIGHT> 416.6365 > <EXACT_MASS> 416.329045274 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_AVERAGE_POLARIZABILITY> 51.02439043535808 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol > <ALOGPS_LOGP> 5.51 > <JCHEM_LOGP> 4.3507409966666675 > <ALOGPS_LOGS> -4.80 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 15.288747760735944 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.392873609845417 > <JCHEM_PKA_STRONGEST_BASIC> -1.2544418727034898 > <JCHEM_POLAR_SURFACE_AREA> 60.69 > <JCHEM_REFRACTIVITY> 126.53249999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 6.67e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> calcitriol > <JCHEM_VEBER_RULE> 0 $$$$