Mrv0541 01251306392D 33 37 0 0 0 0 999 V2000 -4.9381 -7.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6525 -7.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6525 -8.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9381 -9.1450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2236 -8.7325 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2236 -7.9074 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5091 -7.4949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5091 -9.1450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7947 -8.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7947 -7.9074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3670 -9.1450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3670 -9.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6525 -10.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9381 -9.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2236 -7.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0802 -9.1449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2236 -9.5575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9381 -8.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2236 -10.3825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3670 -8.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0966 -5.4004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9216 -5.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1766 -6.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5091 -6.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8417 -6.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0815 -8.7324 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7959 -9.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7959 -9.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0814 -7.9074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6525 -11.2075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5104 -10.3825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0814 -10.3825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0814 -11.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 7 6 1 0 0 0 0 6 5 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 14 4 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 7 24 1 6 0 0 0 6 15 1 6 0 0 0 9 16 2 0 0 0 0 8 17 1 1 0 0 0 5 17 1 1 0 0 0 4 18 1 1 0 0 0 14 19 1 0 0 0 0 11 20 1 1 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 21 25 1 0 0 0 0 12 11 1 0 0 0 0 26 11 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 26 29 1 6 0 0 0 13 30 2 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > <DATABASE_ID> FDB017389 > <DATABASE_NAME> foodb > <SMILES> COC(=O)C[C@H](O)[C@@]1(C)CC(=O)C(O)[C@]2(C)C1CC[C@@]1(C)[C@@H](OC(=O)[C@H]3O[C@@]213)C1=COC=C1 > <INCHI_IDENTIFIER> InChI=1S/C24H30O9/c1-21(15(26)9-16(27)30-4)10-13(25)17(28)23(3)14(21)5-7-22(2)18(12-6-8-31-11-12)32-20(29)19-24(22,23)33-19/h6,8,11,14-15,17-19,26,28H,5,7,9-10H2,1-4H3/t14?,15-,17?,18-,19+,21-,22-,23-,24+/m0/s1 > <INCHI_KEY> HMNKPIJMXBZMJF-IHGWNHGOSA-N > <FORMULA> C24H30O9 > <MOLECULAR_WEIGHT> 462.4896 > <EXACT_MASS> 462.188982558 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_AVERAGE_POLARIZABILITY> 46.50843394569763 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> methyl (3S)-3-[(1R,2S,6S,10S,11R,14S)-11-(furan-3-yl)-3-hydroxy-2,6,10-trimethyl-4,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]-3-hydroxypropanoate > <ALOGPS_LOGP> 1.51 > <JCHEM_LOGP> 1.2051429293333338 > <ALOGPS_LOGS> -3.35 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.427936520358564 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.859083527018669 > <JCHEM_PKA_STRONGEST_BASIC> -3.0538626234323525 > <JCHEM_POLAR_SURFACE_AREA> 135.79999999999998 > <JCHEM_REFRACTIVITY> 110.54499999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.05e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> methyl (3S)-3-[(1R,2S,6S,10S,11R,14S)-11-(furan-3-yl)-3-hydroxy-2,6,10-trimethyl-4,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]-3-hydroxypropanoate > <JCHEM_VEBER_RULE> 0 > <FOODB_ID> FDB017389 > <GENERIC_NAME> Retrocalamin $$$$