Mrv0541 02241208082D 70 76 0 0 0 0 999 V2000 2.1443 -2.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4293 -3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -3.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7143 -4.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7143 -1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7143 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4279 -3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4279 -3.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1429 -4.3313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -4.3313 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 1.4293 -3.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1443 -4.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 -3.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5730 -4.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1443 -5.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 -5.5689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5730 -5.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2880 -5.5689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1443 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4279 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1429 -1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8580 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8580 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1429 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4279 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7143 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1429 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5716 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5716 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2866 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4293 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4293 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1443 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5730 -1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5730 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1443 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7143 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 4.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 4.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4293 4.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4293 3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 5.5689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2880 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2880 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0016 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7167 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7167 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0016 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0016 -2.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4303 -1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4303 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0016 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7167 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0002 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7153 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0002 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7153 -3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7153 -3.9188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4303 -2.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 21 1 0 0 0 0 2 3 2 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 8 2 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 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 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 19 2 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 33 1 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 31 1 0 0 0 0 25 26 1 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 31 32 1 0 0 0 0 32 65 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 41 1 0 0 0 0 35 36 1 0 0 0 0 35 40 1 0 0 0 0 36 37 1 0 0 0 0 36 39 1 0 0 0 0 37 38 1 0 0 0 0 38 54 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 44 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 52 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 50 53 1 0 0 0 0 51 52 2 0 0 0 0 54 55 1 0 0 0 0 54 59 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 63 1 0 0 0 0 57 58 1 0 0 0 0 57 62 1 0 0 0 0 58 59 1 0 0 0 0 58 61 1 0 0 0 0 59 60 1 0 0 0 0 63 64 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 68 70 1 0 0 0 0 M CHG 1 12 1 M END > CHEM029354 > chemdb > OCC1OC(OC2C(O)C(O)C(COC(=O)\C=C\C3=CC=C(O)C=C3)OC2OC2=CC3=C(OC4OC(COC(=O)CC(O)=O)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O > InChI=1S/C45H48O25/c46-15-27-33(54)36(57)40(61)44(67-27)70-42-38(59)35(56)29(16-62-31(52)10-3-18-1-6-20(47)7-2-18)69-45(42)66-26-13-23-24(64-41(26)19-4-8-21(48)9-5-19)11-22(49)12-25(23)65-43-39(60)37(58)34(55)28(68-43)17-63-32(53)14-30(50)51/h1-13,27-29,33-40,42-46,54-61H,14-17H2,(H3-,47,48,49,50,51,52)/p+1 > MEMCAMOQDXSLTL-UHFFFAOYSA-O > C45H49O25 > 989.8556 > 989.256292118 > 22 > 94.69487585943477 > 0 > 13 > 1 > 0 > 5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-3-{[4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-1λ⁴-chromen-1-ylium > 1.18 > -0.40640000000000337 > -3.48 > 1 > 7 > -1 > 6.659405458436034 > 3.3242247756612 > -3.678966004708503 > 401.18000000000006 > 235.8785000000001 > 18 > 0 > 3.41e-01 g/l > 5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-3-{[4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-1λ⁴-chromen-1-ylium > 0 > Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-(6-O-malonyl-b-D-glucopyranoside) > 218963-76-9 $$$$