Cer(d18:1/20:0) Mrv1652306122021282D 43 42 0 0 0 0 999 V2000 -2.3824 0.3590 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6679 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9699 -0.3554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7950 -0.3554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9590 0.3595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0969 0.7716 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0969 1.5430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8110 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5251 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2392 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9534 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6675 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3816 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0957 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8099 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5240 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2381 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9522 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6664 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3805 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0946 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8087 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5095 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5095 -1.5393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2236 -0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9377 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6518 -0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3660 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0801 -0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5083 -0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2225 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9366 -0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6507 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3648 -0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0790 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7931 -0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5072 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2213 -0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9355 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6496 -0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3637 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0778 -0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 6 0 0 0 5 2 1 0 0 0 0 4 23 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 1 0 0 0 6 8 1 0 0 0 0 8 9 2 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 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 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 1 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 1 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 M END > <DATABASE_ID> CHEM035809 > <DATABASE_NAME> chemdb > <SMILES> [H][C@@](CO)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC > <INCHI_IDENTIFIER> InChI=1S/C38H75NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h31,33,36-37,40-41H,3-30,32,34-35H2,1-2H3,(H,39,42)/b33-31+/t36-,37+/m0/s1 > <INCHI_KEY> XWBWIAOWSABHFI-NUKVNZTCSA-N > <FORMULA> C38H75NO3 > <MOLECULAR_WEIGHT> 594.007 > <EXACT_MASS> 593.574695271 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 117 > <JCHEM_AVERAGE_POLARIZABILITY> 81.75084911649067 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]icosanamide > <ALOGPS_LOGP> 10.01 > <JCHEM_LOGP> 12.643629803666666 > <ALOGPS_LOGS> -7.37 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.235174526465968 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.61974905944669 > <JCHEM_PKA_STRONGEST_BASIC> -1.0489347908069546 > <JCHEM_POLAR_SURFACE_AREA> 69.56 > <JCHEM_REFRACTIVITY> 184.17969999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 34 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.55e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> C20 cer > <JCHEM_VEBER_RULE> 0 > <NAME> Ceramide (d18:1/20:0) $$$$