Mrv0541 02231219552D 41 45 0 0 1 0 999 V2000 21.5997 -12.1926 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 21.9931 -11.5051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2063 -12.8800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5561 -10.0968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.6253 -7.6522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2872 -12.5858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9123 -11.7991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9485 -8.8455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5945 -10.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3865 -10.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6415 -5.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8494 -5.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6509 -9.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7412 -8.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0986 -9.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9877 -10.1332 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.2534 -5.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1418 -8.8673 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.7351 -8.8727 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.2534 -7.6628 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.8277 -8.4713 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.2436 -9.7036 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.7286 -9.6977 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.4558 -8.4713 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5357 -7.2557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5159 -6.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0009 -6.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0009 -8.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1546 -9.6922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0009 -7.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2534 -8.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5357 -8.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2501 -8.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4431 -10.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4558 -7.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9424 -8.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8277 -7.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1418 -7.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7311 -10.3314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.0046 -8.1545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.0795 -6.9306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 2 9 1 0 0 0 0 22 4 1 1 0 0 0 5 36 1 0 0 0 0 8 36 2 0 0 0 0 9 16 1 0 0 0 0 16 10 1 1 0 0 0 11 17 1 0 0 0 0 12 17 1 0 0 0 0 18 13 1 1 0 0 0 19 14 1 1 0 0 0 21 15 1 6 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 18 21 1 0 0 0 0 18 24 1 0 0 0 0 18 29 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 19 28 1 0 0 0 0 20 25 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 20 36 1 1 0 0 0 21 32 1 0 0 0 0 21 37 1 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 23 39 1 6 0 0 0 24 35 1 0 0 0 0 24 40 1 6 0 0 0 25 26 1 0 0 0 0 25 37 1 0 0 0 0 25 41 1 1 0 0 0 27 30 1 0 0 0 0 28 33 1 0 0 0 0 29 34 1 0 0 0 0 31 32 1 0 0 0 0 35 38 1 0 0 0 0 37 38 2 0 0 0 0 M END > <DATABASE_ID> FDB023363 > <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)(COS(O)(=O)=O)[C@]3([H])CC[C@@]12C)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C30H48O7S/c1-25(2)13-15-30(24(32)33)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(31)27(4,18-37-38(34,35)36)21(26)9-12-29(22,28)6/h7,20-23,31H,8-18H2,1-6H3,(H,32,33)(H,34,35,36)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1 > <INCHI_KEY> XBZYWSMVVKYHQN-MYPRUECHSA-N > <FORMULA> C30H48O7S > <MOLECULAR_WEIGHT> 552.763 > <EXACT_MASS> 552.31207458 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_AVERAGE_POLARIZABILITY> 61.45309370403446 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[(sulfooxy)methyl]-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> 2.19 > <JCHEM_LOGP> 4.070879079103344 > <ALOGPS_LOGS> -5.60 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 4.744259572640628 > <JCHEM_PKA_STRONGEST_ACIDIC> -1.3136080531154608 > <JCHEM_PKA_STRONGEST_BASIC> -2.961474228776085 > <JCHEM_POLAR_SURFACE_AREA> 121.13 > <JCHEM_REFRACTIVITY> 145.39099999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.40e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> triterpenoid > <JCHEM_VEBER_RULE> 0 > <FOODB_ID> FDB023363 > <GENERIC_NAME> Triterpenoid $$$$