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Showing structure for FDB012204 (Procyanidin B2)
Procyanidin dimer B2 Mrv1572001071617282D 43 48 0 0 1 0 999 V2000 -0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0221 -0.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7366 -0.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7366 -1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0221 -2.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0221 -3.0275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6924 -1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6924 -0.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4068 -0.5525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1213 -0.9650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1213 -1.7900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8358 -2.2025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4068 -2.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8358 -0.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8358 0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5503 0.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5503 1.5100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2647 0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 0.6850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2647 -0.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5503 -0.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4511 -0.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 6 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 2 14 1 0 0 0 0 7 14 1 0 0 0 0 5 15 1 6 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 15 22 1 0 0 0 0 2 23 1 1 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 23 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 6 0 0 0 32 34 1 0 0 0 0 28 34 1 0 0 0 0 31 35 1 6 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 2 0 0 0 0 35 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > <DATABASE_ID> FDB012204 > <DATABASE_NAME> foodb > <SMILES> [H][C@]1([C@@H](O)[C@H](OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C=C1)C1=C(O)C=C(O)C2=C1O[C@@H]([C@H](O)C2)C1=CC(O)=C(O)C=C1 > <INCHI_IDENTIFIER> InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28-,29-/m1/s1 > <INCHI_KEY> XFZJEEAOWLFHDH-NFJBMHMQSA-N > <FORMULA> C30H26O12 > <MOLECULAR_WEIGHT> 578.526 > <EXACT_MASS> 578.142426277 > <JCHEM_ACCEPTOR_COUNT> 12 > <JCHEM_ATOM_COUNT> 68 > <JCHEM_AVERAGE_POLARIZABILITY> 57.15317190753751 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 10 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol > <ALOGPS_LOGP> 2.29 > <JCHEM_LOGP> 3.1157450136666665 > <ALOGPS_LOGS> -3.62 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 9.12686840566425 > <JCHEM_PKA_STRONGEST_ACIDIC> 8.693248815093794 > <JCHEM_PKA_STRONGEST_BASIC> -5.176560370760915 > <JCHEM_POLAR_SURFACE_AREA> 220.75999999999996 > <JCHEM_REFRACTIVITY> 146.50799999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.38e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> procyanidin B2 > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for FDB012204 (Procyanidin B2)