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Showing structure for FDB006541 (Traumatinic acid)
Mrv1652305271900312D 16 15 0 0 0 0 999 V2000 23.7979 -7.5166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0834 -8.7541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5104 -7.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2248 -6.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5113 -7.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2258 -7.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7969 -7.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9402 -7.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0826 -7.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6546 -7.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3680 -7.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3691 -7.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6537 -7.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0834 -7.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9392 -7.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2248 -7.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 2 0 0 0 0 3 16 1 0 0 0 0 4 16 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 M END > <DATABASE_ID> FDB006541 > <DATABASE_NAME> foodb > <SMILES> OC(=O)CCCCCCCC\C=C\C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+ > <INCHI_KEY> MAZWDMBCPDUFDJ-VQHVLOKHSA-N > <FORMULA> C12H20O4 > <MOLECULAR_WEIGHT> 228.2848 > <EXACT_MASS> 228.136159128 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 36 > <JCHEM_AVERAGE_POLARIZABILITY> 26.06205161412626 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (2E)-dodec-2-enedioic acid > <ALOGPS_LOGP> 2.96 > <JCHEM_LOGP> 3.1558898423333335 > <ALOGPS_LOGS> -3.11 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 5.324346188153568 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.722275115342478 > <JCHEM_POLAR_SURFACE_AREA> 74.6 > <JCHEM_REFRACTIVITY> 61.438300000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.78e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> traumatic acid > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for FDB006541 (Traumatinic acid)