Cer(d20:0/22:2(6Z,13Z)) Mrv1652312181822112D 46 45 0 0 1 0 999 V2000 11.5317 9.5814 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2462 9.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9607 9.5814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5317 8.6485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8172 9.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8172 10.7654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1031 9.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3889 9.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6748 9.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9607 9.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2466 9.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5324 9.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8183 9.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1041 9.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3900 9.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6758 9.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9617 9.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2476 9.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5334 9.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8193 9.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1052 9.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6090 9.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3231 9.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8268 8.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8268 7.3553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1127 8.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3986 8.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6845 8.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9703 8.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2562 8.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4311 8.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7170 8.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0029 8.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2887 8.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5746 8.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8605 8.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1463 8.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3213 8.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6071 8.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1070 8.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8211 8.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5352 8.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2494 8.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9635 8.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6777 8.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3918 8.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 4 24 1 0 0 0 0 5 1 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 M END > <DATABASE_ID> BMDB0063624 > <DATABASE_NAME> bmdb > <SMILES> CCCCCCCCCCCCCCCCCC(O)[C@H](CO)NC(=O)CCCC\C=C/CCCCC\C=C/CCCCCCCC > <INCHI_IDENTIFIER> InChI=1S/C42H81NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,28,30,40-41,44-45H,3-16,18,20-27,29,31-39H2,1-2H3,(H,43,46)/b19-17-,30-28-/t40-,41?/m0/s1 > <INCHI_KEY> ABZIJOKCYYZWFJ-QWKKJKGWSA-N > <FORMULA> C42H81NO3 > <MOLECULAR_WEIGHT> 648.114 > <EXACT_MASS> 647.621645472 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 127 > <JCHEM_AVERAGE_POLARIZABILITY> 87.43384307527 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (6Z,13Z)-N-[(2S)-1,3-dihydroxyicosan-2-yl]docosa-6,13-dienamide > <ALOGPS_LOGP> 10.44 > <JCHEM_LOGP> 13.904075347000003 > <ALOGPS_LOGS> -7.57 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.485512961649924 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.80948204975812 > <JCHEM_PKA_STRONGEST_BASIC> -1.0434456192420374 > <JCHEM_POLAR_SURFACE_AREA> 69.56 > <JCHEM_REFRACTIVITY> 203.85429999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 37 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.75e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> (6Z,13Z)-N-[(2S)-1,3-dihydroxyicosan-2-yl]docosa-6,13-dienamide > <JCHEM_VEBER_RULE> 0 > <BMDB_ID> BMDB0063624 > <GENERIC_NAME> Cer(d20:0/22:2(6Z,13Z)) $$$$