Mrv0541 02231219312D 34 38 0 0 1 0 999 V2000 22.7033 -12.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7191 -11.1260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3342 -8.9623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8931 -8.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1048 -11.4527 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.3840 -11.8542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.7907 -11.8488 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.3777 -12.6792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.8034 -12.6737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0921 -13.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1048 -10.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6500 -11.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4766 -11.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6367 -13.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4766 -10.6608 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.8992 -11.8256 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.7907 -10.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4189 -11.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8925 -12.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4766 -12.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3716 -13.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1847 -10.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1847 -11.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4766 -9.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5111 -11.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1072 -11.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9024 -10.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9024 -11.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1648 -9.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6498 -10.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9024 -8.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6498 -9.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3342 -10.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3962 -11.2207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 26 2 0 0 0 0 3 32 1 0 0 0 0 4 31 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 18 1 1 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 34 1 6 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 20 1 6 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 21 1 6 0 0 0 9 10 1 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 13 23 2 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 15 24 1 6 0 0 0 16 19 1 0 0 0 0 16 25 1 6 0 0 0 16 26 1 0 0 0 0 22 27 1 0 0 0 0 22 29 2 0 0 0 0 23 28 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 M END > <DATABASE_ID> FDB022989 > <DATABASE_NAME> foodb > <SMILES> [H][C@@]12C[C@@](C)(CC[C@]1(C)CC[C@]1(C)C3=CC=C4C(C)=C(O)C(=O)C=C4[C@]3(C)CC[C@@]21C)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1 > <INCHI_KEY> KQJSQWZMSAGSHN-JJWQIEBTSA-N > <FORMULA> C29H38O4 > <MOLECULAR_WEIGHT> 450.6096 > <EXACT_MASS> 450.277009704 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_AVERAGE_POLARIZABILITY> 51.31000795482818 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,4aS,6aS,12bR,14aS,14bR)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylic acid > <ALOGPS_LOGP> 6.10 > <JCHEM_LOGP> 5.330473822333335 > <ALOGPS_LOGS> -5.29 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 9.752589907083818 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.776638642631893 > <JCHEM_PKA_STRONGEST_BASIC> -3.462479182438531 > <JCHEM_POLAR_SURFACE_AREA> 74.6 > <JCHEM_REFRACTIVITY> 132.74609999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.33e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> triterpene > <JCHEM_VEBER_RULE> 0 > <FOODB_ID> FDB022989 > <GENERIC_NAME> Celastrol $$$$