Mrv1652305221920392D 84 92 0 0 1 0 999 V2000 5.6468 -9.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 -1.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3953 -0.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6168 -8.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3476 -4.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 -7.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9197 -4.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7066 -3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4347 -9.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0641 -1.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5865 -4.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3862 -6.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4085 -5.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7553 -0.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9064 0.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0410 -9.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0039 -4.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5439 -7.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0997 -4.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0110 -8.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0195 -3.9321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5663 -6.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0774 -5.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4817 -5.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9511 -6.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1632 -6.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0865 0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2231 -8.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7240 -7.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7686 -5.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8991 -5.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2351 -7.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2575 -5.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1380 -5.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5569 -6.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3748 -7.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5869 -7.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6884 -4.6878 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9811 -7.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8684 -4.7788 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3796 -4.1143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0405 -10.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5530 -1.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2323 -3.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9610 -5.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9772 -4.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3681 -6.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7107 -3.3586 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9354 -0.7914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 0.9020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2531 -9.4855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7650 -4.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0328 -8.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6109 -3.8139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5976 0.7199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6174 -7.8762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3929 -8.6481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0513 -5.3252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5553 -6.1429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4152 -7.3189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9263 -6.6543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0332 -6.7797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3448 -6.4087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9805 -8.0179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4047 -8.5071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8284 -9.8718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8583 -10.9211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3729 -1.8474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8474 -3.3483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2285 -4.9610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7173 -5.6255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9329 -6.8184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5315 -3.4628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1932 -7.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5307 -3.2676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8183 -5.5025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5373 -5.5345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5596 -4.2053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2219 -2.6940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6512 -4.4627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5067 -4.7926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3573 -5.4434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0485 -4.8699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8907 -3.4497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9 1 2 0 0 0 0 9 4 1 0 0 0 0 10 2 2 0 0 0 0 10 3 1 0 0 0 0 11 5 2 0 0 0 0 12 6 2 0 0 0 0 13 7 2 0 0 0 0 14 2 1 0 0 0 0 15 3 2 0 0 0 0 16 1 1 0 0 0 0 17 5 1 0 0 0 0 18 6 1 0 0 0 0 19 7 1 0 0 0 0 20 4 2 0 0 0 0 21 8 1 0 0 0 0 22 12 1 0 0 0 0 23 13 1 0 0 0 0 23 22 1 0 0 0 0 24 11 1 0 0 0 0 25 24 1 0 0 0 0 26 25 2 0 0 0 0 27 14 2 0 0 0 0 27 15 1 0 0 0 0 28 16 2 0 0 0 0 28 20 1 0 0 0 0 29 18 2 0 0 0 0 30 19 2 0 0 0 0 31 17 2 0 0 0 0 32 22 2 0 0 0 0 32 29 1 0 0 0 0 33 23 2 0 0 0 0 33 30 1 0 0 0 0 34 24 2 0 0 0 0 34 31 1 0 0 0 0 35 25 1 0 0 0 0 36 35 2 0 0 0 0 37 36 1 0 0 0 0 38 21 1 0 0 0 0 39 26 1 0 0 0 0 39 37 2 0 0 0 0 40 38 1 0 0 0 0 41 40 1 0 0 0 0 42 9 1 0 0 0 0 43 10 1 0 0 0 0 44 11 1 0 0 0 0 45 12 1 0 0 0 0 46 13 1 0 0 0 0 47 26 1 0 0 0 0 48 41 1 0 0 0 0 49 14 1 0 0 0 0 50 15 1 0 0 0 0 51 16 1 0 0 0 0 52 17 1 0 0 0 0 53 18 1 0 0 0 0 54 19 1 0 0 0 0 55 27 1 0 0 0 0 56 28 1 0 0 0 0 57 29 1 0 0 0 0 58 30 1 0 0 0 0 59 31 1 0 0 0 0 60 32 1 0 0 0 0 61 33 1 0 0 0 0 62 34 1 0 0 0 0 63 35 1 0 0 0 0 64 36 1 0 0 0 0 65 37 1 0 0 0 0 66 42 2 0 0 0 0 67 42 1 0 0 0 0 68 43 2 0 0 0 0 69 44 2 0 0 0 0 70 45 2 0 0 0 0 71 46 2 0 0 0 0 72 47 2 0 0 0 0 73 8 1 0 0 0 0 73 44 1 0 0 0 0 74 20 1 0 0 0 0 74 39 1 0 0 0 0 75 21 1 0 0 0 0 75 48 1 0 0 0 0 76 38 1 0 0 0 0 76 47 1 0 0 0 0 77 40 1 0 0 0 0 77 45 1 0 0 0 0 78 41 1 0 0 0 0 78 46 1 0 0 0 0 79 43 1 0 0 0 0 48 79 1 1 0 0 0 21 80 1 1 0 0 0 38 81 1 6 0 0 0 40 82 1 1 0 0 0 41 83 1 6 0 0 0 48 84 1 6 0 0 0 M END > FDB018801 > foodb > [H][C@@]12COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C(OC4=CC(=CC(O)=C4O)C(O)=O)=C(O)C(O)=C3O)C(=O)O[C@@]1([H])[C@]1([H])OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]1([H])[C@@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C1)O2 > InChI=1S/C48H32O31/c49-14-2-10(3-15(50)27(14)55)43(68)79-48-41-40(77-45(70)12-6-18(53)29(57)32(60)22(12)23-13(46(71)78-41)7-19(54)30(58)33(23)61)38-21(75-48)8-73-44(69)11-5-17(52)31(59)34(62)24(11)25-26(47(72)76-38)39(37(65)36(64)35(25)63)74-20-4-9(42(66)67)1-16(51)28(20)56/h1-7,21,38,40-41,48-65H,8H2,(H,66,67)/t21-,38-,40+,41-,48-/m1/s1 > VQIUUNUVZNWSSC-PVQGVBEGSA-N > C48H32O31 > 1104.7491 > 1104.092754306 > 25 > 111 > 96.91107866434689 > 0 > 18 > 0 > 0 > 3-{[(1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-36-yl]oxy}-4,5-dihydroxybenzoic acid > 3.63 > 4.0891787399999995 > -2.92 > 1 > 9 > -3 > 6.151147771633455 > 3.918625890180076 > -6.17566903383855 > 531.1700000000001 > 250.36210000000017 > 6 > 0 > 1.34e+00 g/l > 3-{[(1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-36-yl]oxy}-4,5-dihydroxybenzoic acid > 0 > FDB018801 > Sanguiin H2 $$$$