Mrv1652305271900322D 33 34 0 0 0 0 999 V2000 26.4422 -11.6182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4422 -8.3182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8686 -10.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5831 -10.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7265 -10.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2976 -10.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0120 -10.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1541 -10.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4410 -10.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4397 -10.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7252 -10.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8686 -11.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1555 -10.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7265 -11.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0107 -10.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8699 -10.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0107 -11.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2963 -10.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5844 -10.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2989 -10.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5844 -11.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0133 -10.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7278 -10.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7278 -9.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4422 -10.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1568 -10.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1568 -9.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4422 -9.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0133 -9.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8942 -10.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8942 -9.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6418 -10.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6418 -9.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 25 2 0 0 0 0 2 28 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 30 2 0 0 0 0 27 28 1 0 0 0 0 27 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 33 2 0 0 0 0 M END > <DATABASE_ID> YMDB01526 > <DATABASE_NAME> YMDB > <SMILES> CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC1=C(C)C(=O)C2=CC=CC=C2C1=O > <INCHI_IDENTIFIER> InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+ > <INCHI_KEY> MBWXNTAXLNYFJB-LKUDQCMESA-N > <FORMULA> C31H46O2 > <MOLECULAR_WEIGHT> 450.6957 > <EXACT_MASS> 450.349780716 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 79 > <JCHEM_AVERAGE_POLARIZABILITY> 56.796606195944925 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-methyl-3-[(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1,4-dihydronaphthalene-1,4-dione > <ALOGPS_LOGP> 8.48 > <JCHEM_LOGP> 9.696445808333333 > <ALOGPS_LOGS> -6.88 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -7.224343412034619 > <JCHEM_POLAR_SURFACE_AREA> 34.14 > <JCHEM_REFRACTIVITY> 142.95679999999993 > <JCHEM_ROTATABLE_BOND_COUNT> 14 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.92e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> vitamin k1 > <JCHEM_VEBER_RULE> 0 > <YMDB_ID> YMDB01526 > <GENERIC_NAME> Phylloquinone > <SYNONYMS> 1,4-Naphthoquinone, 2-methyl-3-phytyl-; 2-Methyl-3-phythyl-1,4-naphthochinon; 2-Methyl-3-phytyl-1,4-naphthochinon; 2-methyl-3-phytyl-1,4-naphthoquinone; 2-Methyl-3-phytyl-1,4-napthoquinone; 2', 3'-trans-Vitamin K1; 2',3'-trans-Vitamin K1; 3-Phytylmenadione; a-Phylloquinone; alpha-Phylloquinone; Fitomenadiona; Fitomenadione; Kephton; Kinadion; Konakion; Mephyton; Mono-Kay; Monodion; Phyllochinon; Phyllochinonum; Phylloquinone; Phythyl-menadion; Phytomenadione; Phytomenadionum; Phytonadione; Phytonadionum; Phytylmenadione; trans-Phylloquinone; Vitamin K; vitamin k1; Vitamin K1 (VAN); Vitamin K1(20) $$$$