Mrv0541 02231219402D 42 43 0 0 1 0 999 V2000 32.5681 -7.4360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1376 -24.3488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5981 -22.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0106 -21.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6950 -10.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1075 -9.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1376 -19.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5666 -16.9237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1390 -14.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5681 -12.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1390 -9.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5666 -21.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4232 -22.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2825 -9.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5681 -8.2610 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.1376 -21.8738 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.1376 -23.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2825 -8.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4232 -23.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8535 -8.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8522 -19.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2811 -17.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4246 -14.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8535 -11.9736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1376 -21.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8522 -20.6363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5666 -19.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1390 -12.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9956 -16.9237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7101 -14.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2811 -18.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4246 -13.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5666 -18.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1390 -13.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9956 -16.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7101 -15.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8535 -11.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5681 -10.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8535 -9.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8522 -22.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5681 -9.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8522 -23.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15 1 1 1 0 0 0 2 17 1 0 0 0 0 3 13 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 14 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 14 18 1 0 0 0 0 14 41 1 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 16 25 1 1 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 20 39 1 0 0 0 0 21 26 1 0 0 0 0 21 27 2 0 0 0 0 22 29 2 0 0 0 0 22 31 1 0 0 0 0 23 30 2 0 0 0 0 23 32 1 0 0 0 0 24 28 2 0 0 0 0 24 37 1 0 0 0 0 25 26 2 0 0 0 0 27 33 1 0 0 0 0 28 34 1 0 0 0 0 29 35 1 0 0 0 0 30 36 1 0 0 0 0 31 33 2 0 0 0 0 32 34 2 0 0 0 0 35 36 2 0 0 0 0 37 38 2 0 0 0 0 38 41 1 0 0 0 0 39 41 2 0 0 0 0 40 42 2 0 0 0 0 M END > <DATABASE_ID> YMDB01519 > <DATABASE_NAME> YMDB > <SMILES> O[C@@H]1CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H]2C(C)=CC(O)CC2(C)C)C(C)(C)C1 > <INCHI_IDENTIFIER> InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35?,36-,37+/m1/s1 > <INCHI_KEY> KBPHJBAIARWVSC-RTIVXWJOSA-N > <FORMULA> C40H56O2 > <MOLECULAR_WEIGHT> 568.8714 > <EXACT_MASS> 568.428031036 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_AVERAGE_POLARIZABILITY> 73.3787748950564 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol > <ALOGPS_LOGP> 8.29 > <JCHEM_LOGP> 8.550209330666668 > <ALOGPS_LOGS> -5.89 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 18.907213404525137 > <JCHEM_PKA_STRONGEST_ACIDIC> 18.21727233987641 > <JCHEM_PKA_STRONGEST_BASIC> -0.9139435291721482 > <JCHEM_POLAR_SURFACE_AREA> 40.46 > <JCHEM_REFRACTIVITY> 195.0634 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.32e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol > <JCHEM_VEBER_RULE> 0 > <YMDB_ID> YMDB01519 > <GENERIC_NAME> Lutein > <SYNONYMS> (3R,3'R,6'R)-Lutein; (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL; (3R,3'R)-Beta,Beta-Carotene-3,3'-Diol, Lutein; 3,3'-Dihydroxy-alpha-carotene; 4,5-Didehydro-5,6-dihydro-beta,beta-carotene-3,3'-diol; all-trans-(+)-Xanthophyll; all-trans-Lutein; all-trans-Xanthophyll; beta,epsilon-Carotene-3,3'-diol; Carotenoid; Lutein; Lutein ester; Lutein, all-trans-; Luteine; Phylloxanthin; trans-Lutein; Vegetable lutein; Vegetable luteol; Xanthophyll; Xanthophyll, all-trans-(+ )- $$$$