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Showing structure for FDB093572 (Lupalbigenin)
Mrv1652309272007272D 30 32 0 0 0 0 999 V2000 2500.6188 2501.0962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2499.1899 2501.0962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2497.7609 2501.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2497.0464 2502.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2496.3320 2501.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2495.6175 2502.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2496.3320 2501.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2497.7609 2503.5712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2502.7622 2499.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2502.0477 2499.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2502.0477 2498.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2501.3332 2498.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2502.7622 2498.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2504.1912 2500.6837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2503.4767 2501.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2502.7622 2502.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2502.0477 2501.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2502.0477 2501.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2502.7622 2500.6837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2503.4767 2501.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2499.1899 2503.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2498.4753 2503.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2498.4753 2502.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2499.1899 2501.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2500.6188 2503.5712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2499.9043 2503.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2499.9043 2502.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2500.6188 2501.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2501.3332 2502.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2501.3332 2503.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 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 24 2 1 0 0 0 0 23 3 1 0 0 0 0 22 8 1 0 0 0 0 20 14 1 0 0 0 0 19 9 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 2 0 0 0 0 25 26 1 0 0 0 0 25 30 1 0 0 0 0 1 28 2 0 0 0 0 26 21 2 0 0 0 0 24 27 2 0 0 0 0 29 17 1 0 0 0 0 M END > <DATABASE_ID> FDB093572 > <DATABASE_NAME> foodb > <SMILES> CC(C)=CCC1=C(O)C=CC(=C1)C1=COC2=CC(O)=C(CC=C(C)C)C(O)=C2C1=O > <INCHI_IDENTIFIER> InChI=1S/C25H26O5/c1-14(2)5-7-17-11-16(8-10-20(17)26)19-13-30-22-12-21(27)18(9-6-15(3)4)24(28)23(22)25(19)29/h5-6,8,10-13,26-28H,7,9H2,1-4H3 > <INCHI_KEY> HTAZIHDXIUPDQP-UHFFFAOYSA-N > <FORMULA> C25H26O5 > <MOLECULAR_WEIGHT> 406.478 > <EXACT_MASS> 406.178023937 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 56 > <JCHEM_AVERAGE_POLARIZABILITY> 44.48985958755675 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one > <ALOGPS_LOGP> 5.03 > <JCHEM_LOGP> 6.534006388333335 > <ALOGPS_LOGS> -5.15 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 7.905816393605223 > <JCHEM_PKA_STRONGEST_ACIDIC> 6.3606001209661205 > <JCHEM_PKA_STRONGEST_BASIC> -5.3459661712476985 > <JCHEM_POLAR_SURFACE_AREA> 86.99000000000001 > <JCHEM_REFRACTIVITY> 120.16849999999995 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.89e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> lupalbigenin > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for FDB093572 (Lupalbigenin)