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Showing structure for FDB006781 (Estriol)
Mrv1652309152018252D 24 27 0 0 0 0 999 V2000 10001.078110001.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.8009 9998.1252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10000.364510000.1943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9999.6525 9998.9603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10001.0781 9998.9603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9998.2277 9999.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.5133 9999.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.5133 9998.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.2277 9998.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.9386 9999.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.9386 9998.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.6531 9998.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.3676 9998.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.365610001.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.651110000.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.6511 9999.7870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10000.3656 9999.3746 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10001.864810000.8671 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10001.080210000.6121 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10001.0801 9999.7871 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10001.8648 9999.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.349610000.1996 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10002.119710001.6517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10003.174610000.1996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 2 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 9 11 1 0 0 0 0 10 6 1 0 0 0 0 16 10 1 0 0 0 0 16 4 1 6 0 0 0 13 17 1 0 0 0 0 17 3 1 1 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 18 23 1 1 0 0 0 22 24 1 6 0 0 0 17 20 1 0 0 0 0 20 5 1 6 0 0 0 14 19 1 0 0 0 0 19 1 1 1 0 0 0 M END > <DATABASE_ID> FDB006781 > <DATABASE_NAME> foodb > <SMILES> [H][C@@]12C[C@@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3 > <INCHI_IDENTIFIER> InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1 > <INCHI_KEY> PROQIPRRNZUXQM-ZXXIGWHRSA-N > <FORMULA> C18H24O3 > <MOLECULAR_WEIGHT> 288.3814 > <EXACT_MASS> 288.172544634 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 45 > <JCHEM_AVERAGE_POLARIZABILITY> 33.08429086433415 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (1S,10R,11S,13R,14R,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,13,14-triol > <ALOGPS_LOGP> 2.54 > <JCHEM_LOGP> 2.6705977213333343 > <ALOGPS_LOGS> -3.38 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.6240954646046 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.326834303487214 > <JCHEM_PKA_STRONGEST_BASIC> -3.15653538815926 > <JCHEM_POLAR_SURFACE_AREA> 60.69 > <JCHEM_REFRACTIVITY> 81.2662 > <JCHEM_ROTATABLE_BOND_COUNT> 0 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.19e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,10R,11S,13R,14R,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,13,14-triol > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for FDB006781 (Estriol)