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Showing structure for FDB012475 (1,5,8-Trihydroxy-3-methyl-2-prenylxanthone)
Mrv1652309272007262D 25 27 0 0 0 0 999 V2000 9999.3414 9999.0947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9997.9103 9999.0947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9997.910310002.3950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10000.7693 9999.0947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10002.1987 9999.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.914510000.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.6282 9999.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.343910000.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.6282 9999.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.198710001.5700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10002.914510001.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.335510001.5696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.621110001.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.621110000.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.3355 9999.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.910110001.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.195510001.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.195510000.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.9100 9999.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.484210001.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.484210000.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.773210001.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.058710001.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.058710000.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.7731 9999.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 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 12 13 1 0 0 0 0 13 16 2 0 0 0 0 19 14 2 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 22 2 0 0 0 0 25 21 2 0 0 0 0 15 24 1 0 0 0 0 12 23 1 0 0 0 0 25 4 1 0 0 0 0 21 5 1 0 0 0 0 20 10 1 0 0 0 0 16 3 1 0 0 0 0 19 2 1 0 0 0 0 1 15 2 0 0 0 0 M END > <DATABASE_ID> FDB012475 > <DATABASE_NAME> foodb > <SMILES> COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C1=C(O)C=CC(O)=C1O2 > <INCHI_IDENTIFIER> InChI=1S/C19H18O6/c1-9(2)4-5-10-13(24-3)8-14-16(17(10)22)18(23)15-11(20)6-7-12(21)19(15)25-14/h4,6-8,20-22H,5H2,1-3H3 > <INCHI_KEY> AAANZTDKTFGJLZ-UHFFFAOYSA-N > <FORMULA> C19H18O6 > <MOLECULAR_WEIGHT> 342.3426 > <EXACT_MASS> 342.110338308 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 43 > <JCHEM_AVERAGE_POLARIZABILITY> 35.693780806506055 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 1,5,8-trihydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one > <ALOGPS_LOGP> 3.38 > <JCHEM_LOGP> 4.919839989000001 > <ALOGPS_LOGS> -3.91 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 8.5330619156437 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.890221414276168 > <JCHEM_PKA_STRONGEST_BASIC> -3.7798537815648587 > <JCHEM_POLAR_SURFACE_AREA> 96.22 > <JCHEM_REFRACTIVITY> 93.46499999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 4.19e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> 1,5,8-trihydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)xanthen-9-one > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for FDB012475 (1,5,8-Trihydroxy-3-methyl-2-prenylxanthone)