Mrv1572004261603082D 122134 0 0 0 0 999 V2000 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 5.6468 -9.8010 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 7.3414 -15.2597 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 4.9183 -13.0195 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 9.6457 -11.5520 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 4.0641 -1.2738 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 8.5865 -4.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7356 -14.6997 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 5.5240 -13.5796 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 7.1592 -16.0644 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 4.1303 -13.2641 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 8.8578 -11.7966 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0195 -3.9321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9477 -14.9443 0.0000 C 0 0 0 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 5.3419 -14.3842 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 6.3713 -16.3090 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 3.9482 -14.0688 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 8.6757 -12.6012 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7655 -15.7489 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 4.5540 -14.6288 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 1 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 7.8878 -12.8458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8684 -4.7788 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2820 -12.2858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3796 -4.1143 0.0000 C 0 0 1 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 7.0405 -10.1164 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 6.6741 -14.1463 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 6.5632 -13.5787 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 7.4641 -11.4811 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7107 -3.3586 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2515 -12.1120 0.0000 O 0 0 0 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 7.7650 -16.6244 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 3.5246 -12.7041 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 6.1892 -17.1136 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 3.1603 -14.3134 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 9.2814 -13.1613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9776 -15.9935 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 4.3719 -15.4335 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 9.2179 -7.1469 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 5.3729 -1.8474 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 8.8474 -3.3483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3119 -13.3350 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 6.9177 -13.8950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1098 -5.0170 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 8.2520 -11.2365 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 7.7056 -13.6505 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 6.4941 -12.5304 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 6.8583 -10.9211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4636 -12.3566 0.0000 H 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 8.4935 -13.4059 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 7.0999 -13.0904 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 8.0699 -12.0412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1995 -4.0232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6762 -11.7257 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 12 1 2 0 0 0 0 12 2 1 0 0 0 0 13 3 2 0 0 0 0 13 4 1 0 0 0 0 14 5 2 0 0 0 0 15 6 2 0 0 0 0 16 7 2 0 0 0 0 17 8 2 0 0 0 0 18 9 2 0 0 0 0 19 1 1 0 0 0 0 20 2 2 0 0 0 0 21 3 1 0 0 0 0 22 5 1 0 0 0 0 23 6 1 0 0 0 0 24 7 1 0 0 0 0 25 8 1 0 0 0 0 26 9 1 0 0 0 0 27 4 2 0 0 0 0 28 10 1 1 0 0 0 29 11 1 0 0 0 0 30 15 1 0 0 0 0 31 16 1 0 0 0 0 32 17 1 0 0 0 0 32 30 1 0 0 0 0 33 18 1 0 0 0 0 33 31 1 0 0 0 0 34 14 1 0 0 0 0 35 34 1 0 0 0 0 36 35 2 0 0 0 0 37 19 2 0 0 0 0 37 20 1 0 0 0 0 38 21 2 0 0 0 0 38 27 1 0 0 0 0 39 23 2 0 0 0 0 40 24 2 0 0 0 0 41 25 2 0 0 0 0 42 26 2 0 0 0 0 43 22 2 0 0 0 0 44 28 1 0 0 0 0 45 30 2 0 0 0 0 45 39 1 0 0 0 0 46 31 2 0 0 0 0 46 40 1 0 0 0 0 47 32 2 0 0 0 0 47 41 1 0 0 0 0 48 33 2 0 0 0 0 48 42 1 0 0 0 0 49 34 2 0 0 0 0 49 43 1 0 0 0 0 50 35 1 0 0 0 0 51 50 2 0 0 0 0 52 51 1 0 0 0 0 53 29 1 0 0 0 0 54 36 1 0 0 0 0 54 52 2 0 0 0 0 55 44 1 0 0 0 0 56 53 1 0 0 0 0 57 55 1 0 0 0 0 58 56 1 0 0 0 0 59 12 1 0 0 0 0 60 13 1 0 0 0 0 61 14 1 0 0 0 0 62 15 1 0 0 0 0 63 16 1 0 0 0 0 64 17 1 0 0 0 0 65 18 1 0 0 0 0 66 36 1 0 0 0 0 67 57 1 0 0 0 0 68 58 1 0 0 0 0 69 10 1 0 0 0 0 70 19 1 0 0 0 0 71 20 1 0 0 0 0 72 21 1 0 0 0 0 73 22 1 0 0 0 0 74 23 1 0 0 0 0 75 24 1 0 0 0 0 76 25 1 0 0 0 0 77 26 1 0 0 0 0 78 37 1 0 0 0 0 79 38 1 0 0 0 0 80 39 1 0 0 0 0 81 40 1 0 0 0 0 82 41 1 0 0 0 0 83 42 1 0 0 0 0 84 43 1 0 0 0 0 44 85 1 6 0 0 0 86 45 1 0 0 0 0 87 46 1 0 0 0 0 88 47 1 0 0 0 0 89 48 1 0 0 0 0 90 49 1 0 0 0 0 91 50 1 0 0 0 0 92 51 1 0 0 0 0 93 52 1 0 0 0 0 94 59 2 0 0 0 0 95 60 2 0 0 0 0 96 61 2 0 0 0 0 97 62 2 0 0 0 0 98 63 2 0 0 0 0 99 64 2 0 0 0 0 100 65 2 0 0 0 0 101 66 2 0 0 0 0 102 11 1 0 0 0 0 102 61 1 0 0 0 0 103 27 1 0 0 0 0 103 54 1 0 0 0 0 104 28 1 0 0 0 0 104 67 1 0 0 0 0 105 29 1 0 0 0 0 105 68 1 0 0 0 0 106 53 1 0 0 0 0 106 66 1 0 0 0 0 107 55 1 0 0 0 0 107 62 1 0 0 0 0 108 56 1 0 0 0 0 108 63 1 0 0 0 0 109 57 1 0 0 0 0 109 64 1 0 0 0 0 110 58 1 0 0 0 0 110 65 1 0 0 0 0 111 59 1 0 0 0 0 68111 1 6 0 0 0 112 60 1 0 0 0 0 67112 1 1 0 0 0 28113 1 6 0 0 0 29114 1 6 0 0 0 44115 1 1 0 0 0 53116 1 1 0 0 0 55117 1 6 0 0 0 56118 1 6 0 0 0 57119 1 1 0 0 0 58120 1 1 0 0 0 67121 1 6 0 0 0 68122 1 1 0 0 0 M END > CHEM032587 > chemdb > [H][C@@]1(CO)O[C@]([H])(OC(=O)C2=CC(O)=C(O)C(OC3=C(O)C(O)=C(O)C4=C3C(=O)O[C@@]3([H])[C@]([H])(COC(=O)C5=CC(O)=C(O)C(O)=C45)O[C@@]([H])(OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@@]4([H])OC(=O)C5=CC(O)=C(O)C(O)=C5C5=C(O)C(O)=C(O)C=C5C(=O)O[C@]34[H])=C2)[C@@]2([H])OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@]2([H])[C@@]1([H])O > InChI=1S/C68H48O44/c69-10-28-44(85)55-57(109-64(99)17-8-25(76)41(82)47(88)32(17)30-15(62(97)107-55)6-23(74)39(80)45(30)86)67(104-28)112-60(95)13-3-21(72)38(79)27(4-13)103-54-36-35(50(91)51(92)52(54)93)34-14(5-22(73)43(84)49(34)90)61(96)102-11-29-53(106-66(36)101)56-58(68(105-29)111-59(94)12-1-19(70)37(78)20(71)2-12)110-65(100)18-9-26(77)42(83)48(89)33(18)31-16(63(98)108-56)7-24(75)40(81)46(31)87/h1-9,28-29,44,53,55-58,67-93H,10-11H2/t28-,29-,44-,53-,55+,56+,57-,58-,67+,68-/m0/s1 > AWWZTMCKNVRAEN-SWJCDPGSSA-N > C68H48O44 > 1569.088 > 1568.151844826 > 35 > 160 > 137.69365706757117 > 0 > 25 > 0 > 0 > (1S,2R,19S,20S,22S)-36-[5-({[(10S,11R,13S,14S,15R)-3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2,4,6,18,20-hexaen-11-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-20-yl 3,4,5-trihydroxybenzoate > 3.66 > 4.464297959999999 > -2.78 > 1 > 13 > -2 > 7.1897267189712295 > 6.127214863331105 > -6.413861922756074 > 743.8400000000007 > 353.40089999999924 > 9 > 0 > 2.63e+00 g/l > (1S,2R,19S,20S,22S)-36-[5-({[(10S,11R,13S,14S,15R)-3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2,4,6,18,20-hexaen-11-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-20-yl 3,4,5-trihydroxybenzoate > 0 > Sanguiin H3 > 82262-86-0 $$$$