HMDB05795.mol Mrv2104 06072104322D 78 87 0 0 0 0 999 V2000 -6.3211 2.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3211 1.3416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6073 0.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8935 1.3416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8935 2.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6073 2.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1797 2.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4630 2.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7492 2.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7492 3.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4630 3.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1797 3.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6073 3.4057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0349 2.5800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0349 0.9288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3775 4.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4630 4.6384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0382 2.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3302 2.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3302 3.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0382 3.8099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4630 1.3416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7492 0.9260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0354 1.3416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3187 0.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6049 1.3416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6049 2.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6163 3.8156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1797 0.9288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3187 0.1032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1089 2.5858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1089 0.9288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8256 2.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5366 2.5858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5366 3.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8256 3.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1089 3.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1777 4.2341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2503 3.8213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8285 4.6412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2384 1.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9522 1.8749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6512 0.7482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8935 0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6073 0.1032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4807 -0.1978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8959 -0.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6512 -0.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9374 -0.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9374 -1.3158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3651 -0.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1931 -1.2986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9785 0.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1620 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8013 0.1462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5256 -2.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9121 -2.6030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2422 -2.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9040 -3.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3885 -3.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2112 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5466 -3.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0621 -2.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0841 -3.3053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0531 -4.6412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6957 -4.4721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6756 -1.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2891 -2.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0746 -2.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2495 -1.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6360 -0.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8505 -1.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5151 -0.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1286 0.2838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0349 -1.0664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6880 -2.6832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5184 -3.1907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9532 1.0492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 6 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 12 16 1 0 0 0 0 11 17 1 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 10 21 1 0 0 0 0 8 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 18 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 19 27 2 0 0 0 0 20 28 2 0 0 0 0 22 29 2 0 0 0 0 25 30 1 0 0 0 0 27 31 1 0 0 0 0 26 32 1 0 0 0 0 31 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 31 37 1 0 0 0 0 37 38 1 0 0 0 0 35 39 1 0 0 0 0 36 40 1 0 0 0 0 33 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 4 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 43 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 47 49 1 0 0 0 0 48 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 52 56 1 0 0 0 0 56 57 2 0 0 0 0 56 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 58 63 1 0 0 0 0 59 64 1 0 0 0 0 60 65 1 0 0 0 0 61 66 1 0 0 0 0 63 67 1 0 0 0 0 67 68 2 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 67 72 1 0 0 0 0 55 73 1 0 0 0 0 73 74 2 0 0 0 0 72 73 1 0 0 0 0 70 75 1 0 0 0 0 69 76 1 0 0 0 0 68 77 1 0 0 0 0 54 78 2 0 0 0 0 M END > PHUB001742 > phytohub > OC1COC(=O)C2=CC(O)=C(O)C(O)=C2C2=C3C(=O)OC4=C5C(C(=O)OC(C(O)=C2O)=C35)=C(C(O)=C4O)C2=C(C=C(O)C(O)=C2O)C(=O)OC1C1OC(=O)C2=C(O)C(O)=C(O)C=C2C2=C(O)C(O)=C(O)C=C2C(=O)OC1C=O > InChI=1/C48H28O30/c49-5-16-40(76-46(70)20-7(1-11(50)30(58)34(20)62)17-8(44(68)74-16)2-12(51)27(55)31(17)59)39-15(54)6-73-43(67)9-3-13(52)28(56)32(60)18(9)21-25-23-24-26(48(72)78-41(23)37(65)35(21)63)22(36(64)38(66)42(24)77-47(25)71)19-10(45(69)75-39)4-14(53)29(57)33(19)61/h1-5,15-16,39-40,50-66H,6H2 > BFMMRDUWGRKGNX-UHFFFAOYNA-N > C48H28O30 > 1084.722 > 1084.066539502 > 24 > 106 > -2.8118324059544735 > 94.90295919106163 > 0 > 17 > 0 > 0 > 3,4,5,15,16,17-hexahydroxy-8,13-dioxo-11-{3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-8,14,26,31-tetraoxo-9,13,25,32-tetraoxaheptacyclo[25.8.0.0^{2,7}.0^{15,20}.0^{21,30}.0^{24,29}.0^{28,33}]pentatriaconta-1(27),2(7),3,5,15,17,19,21(30),22,24(29),28(33),34-dodecaen-10-yl}-9,12-dioxatricyclo[12.4.0.0^{2,7}]octadeca-1(18),2,4,6,14,16-hexaene-10-carbaldehyde > 3.28 > 3.957916027666667 > -2.76 > 0 > -3 > 10 > -4 > 5.002515061912687 > 4.3196457126570085 > -4.352338578212109 > 518.7800000000002 > 248.24660000000003 > 2 > 0 > 1.90e+00 g/l > 3,4,5,15,16,17-hexahydroxy-8,13-dioxo-11-{3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-8,14,26,31-tetraoxo-9,13,25,32-tetraoxaheptacyclo[25.8.0.0^{2,7}.0^{15,20}.0^{21,30}.0^{24,29}.0^{28,33}]pentatriaconta-1(27),2(7),3,5,15,17,19,21(30),22,24(29),28(33),34-dodecaen-10-yl}-9,12-dioxatricyclo[12.4.0.0^{2,7}]octadeca-1(18),2,4,6,14,16-hexaene-10-carbaldehyde > 0 $$$$