Mrv0541 02241201202D 67 68 0 0 1 0 999 V2000 23.4458 -3.4578 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.8116 -3.6856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4052 -3.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4741 -4.8642 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.1084 -4.6265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5148 -4.8642 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.4458 -2.6328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7709 -4.6265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5225 -4.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1671 -3.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6529 -3.5357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8098 -4.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8486 -4.6265 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.8874 -4.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9262 -4.6265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0986 -5.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6854 -5.7788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0657 -4.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7802 -4.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4946 -4.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2091 -4.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9236 -4.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6381 -4.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3526 -4.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0670 -4.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7815 -4.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4959 -4.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2104 -4.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9249 -4.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6394 -4.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3539 -4.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0684 -4.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7828 -4.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4973 -4.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2118 -4.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2118 -3.3890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2380 -6.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9525 -5.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6669 -6.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3814 -6.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0959 -5.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8104 -6.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5249 -6.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2393 -5.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9538 -6.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6683 -6.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3827 -5.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0972 -6.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8117 -5.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5262 -6.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2407 -5.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9552 -6.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6696 -5.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3841 -6.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3841 -6.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0136 -5.0679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.6885 -3.8992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.0544 -4.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6479 -3.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7168 -5.3056 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.3511 -5.0679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7575 -5.3056 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.6885 -3.0742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.7652 -5.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4098 -3.4468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8956 -3.9772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2563 -5.5093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 1 0 0 0 6 5 1 1 0 0 0 1 6 1 1 0 0 0 7 1 1 0 0 0 0 8 4 1 0 0 0 0 9 6 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 8 12 1 0 0 0 0 15 14 1 0 0 0 0 13 16 1 6 0 0 0 13 17 1 1 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 20 2 0 0 0 0 22 21 1 0 0 0 0 23 22 1 0 0 0 0 24 23 2 0 0 0 0 25 24 1 0 0 0 0 26 25 1 0 0 0 0 27 26 2 0 0 0 0 28 27 1 0 0 0 0 29 28 1 0 0 0 0 30 29 1 0 0 0 0 31 30 1 0 0 0 0 32 31 1 0 0 0 0 33 32 1 0 0 0 0 34 33 1 0 0 0 0 35 34 1 0 0 0 0 36 35 2 0 0 0 0 15 35 1 0 0 0 0 38 37 1 0 0 0 0 39 38 1 0 0 0 0 40 39 2 0 0 0 0 41 40 1 0 0 0 0 42 41 1 0 0 0 0 43 42 2 0 0 0 0 44 43 1 0 0 0 0 45 44 1 0 0 0 0 46 45 2 0 0 0 0 47 46 1 0 0 0 0 48 47 1 0 0 0 0 49 48 1 0 0 0 0 50 49 1 0 0 0 0 51 50 1 0 0 0 0 52 51 1 0 0 0 0 53 52 1 0 0 0 0 54 53 1 0 0 0 0 55 54 2 0 0 0 0 16 54 1 0 0 0 0 9 56 1 0 0 0 0 58 57 1 0 0 0 0 59 58 1 0 0 0 0 60 59 1 0 0 0 0 60 61 1 1 0 0 0 62 61 1 1 0 0 0 57 62 1 1 0 0 0 63 57 1 0 0 0 0 56 60 1 0 0 0 0 64 62 1 0 0 0 0 58 65 1 0 0 0 0 59 66 1 0 0 0 0 64 67 1 0 0 0 0 M END > BMDB0011127 > bmdb > [H][C@](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)C(O)C2O)[C@H](O)C(O)C1O)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC > InChI=1S/C51H84O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h5-8,11-14,17-20,39-41,44-52,55-60H,3-4,9-10,15-16,21-38H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t39-,40-,41-,44+,45+,46?,47?,48?,49?,50-,51-/m1/s1 > KDYAPQVYJXUQNY-JTADZIJASA-N > C51H84O15 > 937.2037 > 936.581022018 > 13 > 105.7426352860593 > 0 > 7 > 0 > 0 > (2S)-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-{[(2R,5R,6R)-3,4,5-trihydroxy-6-({[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate > 6.06 > 8.068167210666665 > -5.45 > 0 > 2 > 0 > 12.432924895860126 > 11.910700359940154 > -2.981083422322401 > 231.12999999999994 > 257.6291000000001 > 38 > 0 > 3.29e-03 g/l > (2S)-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-{[(2R,5R,6R)-3,4,5-trihydroxy-6-({[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate > 0 > BMDB0011127 > 1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-(Galactosyl-alpha-1-6-Galactosyl-beta-1)-glycerol $$$$