Mrv1652307042107073D 106107 0 0 0 0 999 V2000 -10.0907 4.7717 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8915 3.7312 0.8205 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8444 2.7180 0.2925 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.3307 2.0856 -0.9493 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4210 1.1077 -1.5676 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1665 -0.1501 -0.8697 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6121 -0.2002 0.4871 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3509 -1.6521 0.8891 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6884 -1.7352 2.5269 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.6014 -2.4453 -0.1151 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2514 -1.9578 -0.4947 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2526 -1.8684 0.6317 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9580 -1.3771 0.0081 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9096 -1.2658 1.0936 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6704 -0.7906 0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3478 0.5156 0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8074 0.8069 -0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1255 2.1609 -0.6460 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6137 -0.1816 -0.9837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8288 0.2051 -1.7333 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8945 0.7550 -0.7667 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1816 -0.3361 0.1990 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2226 -0.1066 1.2073 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1494 0.9410 2.2187 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1227 2.3697 1.8792 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0734 3.2742 3.4638 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3792 2.8459 1.1415 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2378 4.2990 0.8445 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3160 4.9442 0.0889 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6892 5.0413 0.5831 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4943 3.8330 0.8482 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6593 2.9314 -0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3080 -1.5428 -0.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1838 -2.4345 -1.3725 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0235 -3.7998 -1.3181 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8301 -4.3908 -2.5753 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1985 -5.6086 -2.3254 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7181 -6.2904 -1.0686 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5698 -7.6784 -1.1588 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1675 -5.9120 -0.8809 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7637 -6.6305 0.1456 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2334 -4.4211 -0.6283 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3790 -3.8625 -1.2013 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -1.8008 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4553 5.7099 0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8605 4.4066 -0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1558 5.0291 -0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7974 3.1186 1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4624 4.1456 1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9858 3.4025 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5929 2.1209 1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6747 2.8530 -1.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2738 1.5038 -0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7994 0.8995 -2.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4084 1.6039 -1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1086 -0.8152 -0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5222 -0.7811 -1.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8153 0.4834 0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4881 0.0491 1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3773 -2.1297 0.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4501 -3.4764 0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1905 -2.6515 -1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8789 -2.6565 -1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2358 -0.9561 -0.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1007 -2.8281 1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5304 -1.1122 1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5658 -2.1252 -0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0791 -0.4298 -0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1798 -0.5757 1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7268 -2.2722 1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9970 1.2767 0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5458 2.8954 -0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5372 1.0521 -2.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2290 -0.5867 -2.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7817 0.9627 -1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5079 1.6683 -0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2139 -0.7286 0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4612 -1.2392 -0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3074 -1.1035 1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2155 -0.0857 0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1802 0.7466 2.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9183 0.7782 3.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2343 2.7285 1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6462 2.2158 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1950 2.7303 1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2733 4.5223 0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0713 4.8306 1.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9634 6.0205 -0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2740 4.5017 -0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6833 5.7175 1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3016 5.6968 -0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2952 3.2601 1.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5860 4.2019 1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7138 2.8151 -0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9114 1.9147 0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4969 3.2691 -0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 -4.0692 -0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 -6.3314 -3.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0968 -5.4732 -2.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 -5.9864 -0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8041 -8.0500 -0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6636 -6.0896 -1.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7772 -6.0144 0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1992 -4.1899 0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1595 -4.4306 -1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1275 -2.8403 0.0106 H 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 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 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 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 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 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 19 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 38 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 33 44 2 0 0 0 0 44 15 1 0 0 0 0 42 35 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 2 48 1 0 0 0 0 2 49 1 0 0 0 0 3 50 1 0 0 0 0 3 51 1 0 0 0 0 4 52 1 0 0 0 0 4 53 1 0 0 0 0 5 54 1 0 0 0 0 5 55 1 0 0 0 0 6 56 1 0 0 0 0 6 57 1 0 0 0 0 7 58 1 0 0 0 0 7 59 1 0 0 0 0 8 60 1 1 0 0 0 10 61 1 0 0 0 0 10 62 1 0 0 0 0 11 63 1 0 0 0 0 11 64 1 0 0 0 0 12 65 1 0 0 0 0 12 66 1 0 0 0 0 13 67 1 0 0 0 0 13 68 1 0 0 0 0 14 69 1 0 0 0 0 14 70 1 0 0 0 0 16 71 1 0 0 0 0 18 72 1 0 0 0 0 20 73 1 0 0 0 0 20 74 1 0 0 0 0 21 75 1 0 0 0 0 21 76 1 0 0 0 0 22 77 1 0 0 0 0 22 78 1 0 0 0 0 23 79 1 0 0 0 0 23 80 1 0 0 0 0 24 81 1 0 0 0 0 24 82 1 0 0 0 0 25 83 1 6 0 0 0 27 84 1 0 0 0 0 27 85 1 0 0 0 0 28 86 1 0 0 0 0 28 87 1 0 0 0 0 29 88 1 0 0 0 0 29 89 1 0 0 0 0 30 90 1 0 0 0 0 30 91 1 0 0 0 0 31 92 1 0 0 0 0 31 93 1 0 0 0 0 32 94 1 0 0 0 0 32 95 1 0 0 0 0 32 96 1 0 0 0 0 35 97 1 1 0 0 0 37 98 1 0 0 0 0 37 99 1 0 0 0 0 38100 1 1 0 0 0 39101 1 0 0 0 0 40102 1 6 0 0 0 41103 1 0 0 0 0 42104 1 1 0 0 0 43105 1 0 0 0 0 44106 1 0 0 0 0 M END > NP0014515 > NP-MRD > [H]OC1=C(C(O[C@@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])=C([H])C(=C1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(Cl)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(Cl)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] > InChI=1S/C36H62Cl2O6/c1-3-5-7-9-14-20-29(38)21-15-10-12-18-27-24-31(39)30(23-17-11-16-22-28(37)19-13-8-6-4-2)33(25-27)44-36-35(42)34(41)32(40)26-43-36/h24-25,28-29,32,34-36,39-42H,3-23,26H2,1-2H3/t28-,29-,32+,34-,35+,36+/m0/s1 > XYNWKOXRMZVNTQ-UJGBXLCDSA-N > C36H62Cl2O6 > 661.79 > 660.3923451 > 6 > 106 > 77.26533799372893 > 0 > 4 > 0 > 0 > (2R,3R,4S,5R)-2-{2-[(6S)-6-chlorododecyl]-5-[(6S)-6-chlorotridecyl]-3-hydroxyphenoxy}oxane-3,4,5-triol > 8.74 > 10.916050752999999 > -6.56 > 0 > 2 > 0 > 12.23671618149137 > 9.859834676656098 > -3.5265985058363567 > 99.38000000000001 > 181.5481 > 25 > 0 > 1.84e-04 g/l > (2R,3R,4S,5R)-2-{2-[(6S)-6-chlorododecyl]-5-[(6S)-6-chlorotridecyl]-3-hydroxyphenoxy}oxane-3,4,5-triol > 0 > NP0014515 > Bartoloside A $$$$