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Showing structure for FDB013034 (Oleanolic acid)
Mrv1652309272007302D 36 40 0 0 0 0 999 V2000 9983.2622 9983.5214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9983.9732 9982.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9986.1124 9983.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9986.8254 9983.9417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9986.1124 9982.7046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9985.9290 9986.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9984.8677 9986.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9984.6863 9983.5317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9981.8392 9983.5214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9979.7027 9981.4533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9982.5509 9982.2875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9981.8373 9982.6934 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9982.5518 9981.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9983.2663 9981.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9981.1278 9983.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9980.4133 9982.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9983.2629 9984.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9982.5485 9983.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9982.5485 9983.1125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9983.2629 9982.7001 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9983.9725 9983.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9983.9725 9983.1134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9984.6870 9982.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9985.4014 9983.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9985.3987 9985.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9984.6843 9985.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9984.6843 9984.3573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9985.3987 9983.9449 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9986.1132 9984.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9986.1132 9985.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9981.8380 9981.1568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9980.4134 9981.8681 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9981.8389 9981.8681 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9980.6107 9980.8142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9981.6512 9980.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9981.1260 9981.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 25 30 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 1 0 0 0 0 15 12 1 0 0 0 0 12 9 1 1 0 0 0 19 12 1 0 0 0 0 19 11 1 6 0 0 0 14 20 1 0 0 0 0 20 1 1 1 0 0 0 20 22 1 0 0 0 0 22 2 1 6 0 0 0 17 21 2 0 0 0 0 25 6 1 0 0 0 0 25 7 1 0 0 0 0 27 21 1 0 0 0 0 27 8 1 1 0 0 0 24 28 1 0 0 0 0 28 3 1 1 0 0 0 33 31 1 6 0 0 0 36 34 1 0 0 0 0 36 35 1 0 0 0 0 32 36 1 0 0 0 0 36 33 1 0 0 0 0 12 33 1 0 0 0 0 33 13 1 0 0 0 0 16 32 1 0 0 0 0 32 10 1 1 0 0 0 M END > <DATABASE_ID> FDB013034 > <DATABASE_NAME> foodb > <SMILES> [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1 > <INCHI_KEY> MIJYXULNPSFWEK-GTOFXWBISA-N > <FORMULA> C30H48O3 > <MOLECULAR_WEIGHT> 456.711 > <EXACT_MASS> 456.360345406 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 81 > <JCHEM_AVERAGE_POLARIZABILITY> 54.867786088496075 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid > <ALOGPS_LOGP> 7.09 > <JCHEM_LOGP> 6.594833433333333 > <ALOGPS_LOGS> -5.75 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 19.489433291560097 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.744260336518661 > <JCHEM_PKA_STRONGEST_BASIC> -0.835123022210091 > <JCHEM_POLAR_SURFACE_AREA> 57.53 > <JCHEM_REFRACTIVITY> 133.62449999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.17e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> oleanolic acid > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for FDB013034 (Oleanolic acid)