Gypsoside
C80H126O44
15588-68-8 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  124 137 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 16.1700 12.0032 0.0 0
M  V30 2 O 15.4000 10.6694 0.0 0
M  V30 3 O 15.4000 13.3369 0.0 0
M  V30 4 C 17.9884 15.5538 0.0 0
M  V30 5 C 18.9825 7.8192 0.0 0
M  V30 6 C 20.6971 8.8091 0.0 0
M  V30 7 C 18.6243 16.6549 0.0 0
M  V30 8 O 13.8600 8.0021 0.0 0
M  V30 9 O 10.7800 8.0021 0.0 0
M  V30 10 C 10.7800 13.3369 0.0 0
M  V30 11 C 23.1000 16.0041 0.0 0
M  V30 12 O 9.2400 10.6694 0.0 0
M  V30 13 O 15.4000 5.3347 0.0 0
M  V30 14 C 22.5975 21.5218 0.0 0
M  V30 15 O 21.4177 22.5117 0.0 0
M  V30 16 C 20.8829 20.5319 0.0 0
M  V30 17 O 13.8600 2.6674 0.0 0
M  V30 18 O 24.6400 21.3389 0.0 0
M  V30 19 O 10.7800 2.6674 0.0 0
M  V30 20 O 6.1600 10.6694 0.0 0
M  V30 21 O 18.4800 5.3347 0.0 0
M  V30 22 O 4.6200 13.3369 0.0 0
M  V30 23 C 9.2400 16.0041 0.0 0
M  V30 24 O 20.0200 2.6674 0.0 0
M  V30 25 O 6.1600 16.0041 0.0 0
M  V30 26 O 26.1800 24.0063 0.0 0
M  V30 27 O 18.4800 0.0000 0.0 0
M  V30 28 O 29.2600 24.0063 0.0 0
M  V30 29 C 29.2600 18.6716 0.0 0
M  V30 30 O 28.4900 17.3378 0.0 0
M  V30 31 O 30.8000 18.6716 0.0 0
M  V30 32 O 1.5400 13.3369 0.0 0
M  V30 33 O 30.8000 21.3389 0.0 0
M  V30 34 O 0.0000 16.0043 0.0 0
M  V30 35 O 1.5400 18.6716 0.0 0
M  V30 36 O 30.8000 26.6736 0.0 0
M  V30 37 O 32.3400 24.0063 0.0 0
M  V30 38 O 29.2600 29.3410 0.0 0
M  V30 39 C 35.4200 18.6716 0.0 0
M  V30 40 O 36.9600 18.6716 0.0 0
M  V30 41 O 35.4200 24.0063 0.0 0
M  V30 42 O 26.1800 29.3410 0.0 0
M  V30 43 O 36.9600 21.3389 0.0 0
M  V30 44 O 40.0400 21.3389 0.0 0
M  V30 45 C 36.9600 26.6736 0.0 0
M  V30 46 O 35.4200 26.6736 0.0 0
M  V30 47 O 41.5800 24.0063 0.0 0
M  V30 48 O 40.0400 26.6736 0.0 0
M  V30 49 C 17.7100 12.0032 0.0 0
M  V30 50 C 19.2500 12.0032 0.0 0
M  V30 51 C 16.9400 13.3369 0.0 0
M  V30 52 C 16.9400 10.6694 0.0 0
M  V30 53 C 20.0200 13.3369 0.0 0
M  V30 54 C 20.0200 10.6694 0.0 0
M  V30 55 C 17.7100 14.6705 0.0 0
M  V30 56 C 17.7100 9.3358 0.0 0
M  V30 57 C 19.2500 14.6705 0.0 0
M  V30 58 C 21.5600 13.3369 0.0 0
M  V30 59 C 19.2500 9.3358 0.0 0
M  V30 60 C 20.0200 16.0041 0.0 0
M  V30 61 C 22.3300 14.6705 0.0 0
M  V30 62 C 21.5600 16.0041 0.0 0
M  V30 63 C 19.2500 17.3379 0.0 0
M  V30 64 C 22.3300 17.3378 0.0 0
M  V30 65 C 20.0200 18.6716 0.0 0
M  V30 66 C 21.5600 18.6716 0.0 0
M  V30 67 C 23.8700 17.3378 0.0 0
M  V30 68 C 22.3300 20.0052 0.0 0
M  V30 69 C 24.6400 18.6716 0.0 0
M  V30 70 C 23.8700 20.0052 0.0 0
M  V30 71 C 13.8600 10.6694 0.0 0
M  V30 72 C 13.0900 9.3358 0.0 0
M  V30 73 O 13.0900 12.0032 0.0 0
M  V30 74 C 11.5500 9.3358 0.0 0
M  V30 75 C 11.5500 12.0032 0.0 0
M  V30 76 C 10.7800 10.6694 0.0 0
M  V30 77 C 13.0900 6.6685 0.0 0
M  V30 78 C 13.8600 5.3347 0.0 0
M  V30 79 O 11.5500 6.6685 0.0 0
M  V30 80 C 13.0900 4.0011 0.0 0
M  V30 81 C 10.7800 5.3347 0.0 0
M  V30 82 C 11.5500 4.0011 0.0 0
M  V30 83 C 8.4700 12.0032 0.0 0
M  V30 84 C 6.9300 12.0032 0.0 0
M  V30 85 O 9.2400 13.3369 0.0 0
M  V30 86 C 6.1600 13.3369 0.0 0
M  V30 87 C 8.4700 14.6705 0.0 0
M  V30 88 C 6.9300 14.6705 0.0 0
M  V30 89 C 16.1700 4.0011 0.0 0
M  V30 90 C 17.7100 4.0011 0.0 0
M  V30 91 O 15.4000 2.6674 0.0 0
M  V30 92 C 18.4800 2.6674 0.0 0
M  V30 93 C 16.1700 1.3338 0.0 0
M  V30 94 C 17.7100 1.3336 0.0 0
M  V30 95 C 26.1800 21.3389 0.0 0
M  V30 96 C 26.9500 22.6725 0.0 0
M  V30 97 O 26.9500 20.0052 0.0 0
M  V30 98 C 28.4900 22.6725 0.0 0
M  V30 99 C 28.4900 20.0052 0.0 0
M  V30 100 C 29.2600 21.3389 0.0 0
M  V30 101 C 3.8500 14.6705 0.0 0
M  V30 102 C 2.3100 14.6705 0.0 0
M  V30 103 O 4.6200 16.0041 0.0 0
M  V30 104 C 1.5400 16.0043 0.0 0
M  V30 105 C 3.8500 17.3379 0.0 0
M  V30 106 C 2.3100 17.3379 0.0 0
M  V30 107 C 28.4900 25.3399 0.0 0
M  V30 108 C 29.2600 26.6736 0.0 0
M  V30 109 O 26.9500 25.3399 0.0 0
M  V30 110 C 28.4900 28.0072 0.0 0
M  V30 111 C 26.1800 26.6736 0.0 0
M  V30 112 C 26.9500 28.0072 0.0 0
M  V30 113 C 32.3400 21.3389 0.0 0
M  V30 114 O 33.1100 20.0052 0.0 0
M  V30 115 C 33.1100 22.6725 0.0 0
M  V30 116 C 34.6500 20.0052 0.0 0
M  V30 117 C 34.6500 22.6725 0.0 0
M  V30 118 C 35.4200 21.3389 0.0 0
M  V30 119 C 37.7300 22.6725 0.0 0
M  V30 120 O 36.9600 24.0063 0.0 0
M  V30 121 C 39.2700 22.6725 0.0 0
M  V30 122 C 37.7300 25.3399 0.0 0
M  V30 123 C 40.0400 24.0063 0.0 0
M  V30 124 C 39.2700 25.3399 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 1 3
M  V30 3 1 1 49
M  V30 4 1 2 71
M  V30 5 1 4 57
M  V30 6 1 5 59
M  V30 7 1 6 59
M  V30 8 1 7 60
M  V30 9 1 8 72
M  V30 10 1 8 77
M  V30 11 1 9 74
M  V30 12 1 10 75
M  V30 13 1 11 64
M  V30 14 1 12 76
M  V30 15 1 12 83
M  V30 16 1 13 78
M  V30 17 1 13 89
M  V30 18 2 14 15
M  V30 19 1 14 68
M  V30 20 1 16 68
M  V30 21 1 17 80
M  V30 22 1 18 70
M  V30 23 1 18 95
M  V30 24 1 19 82
M  V30 25 1 20 84
M  V30 26 1 21 90
M  V30 27 1 22 86
M  V30 28 1 22 101
M  V30 29 1 23 87
M  V30 30 1 24 92
M  V30 31 1 25 88
M  V30 32 1 26 96
M  V30 33 1 27 94
M  V30 34 1 28 98
M  V30 35 1 28 107
M  V30 36 1 29 30
M  V30 37 2 29 31
M  V30 38 1 29 99
M  V30 39 1 32 102
M  V30 40 1 33 100
M  V30 41 1 33 113
M  V30 42 1 34 104
M  V30 43 1 35 106
M  V30 44 1 36 108
M  V30 45 1 37 115
M  V30 46 1 38 110
M  V30 47 1 39 40
M  V30 48 1 39 116
M  V30 49 1 41 117
M  V30 50 1 42 112
M  V30 51 1 43 118
M  V30 52 1 43 119
M  V30 53 1 44 121
M  V30 54 1 45 46
M  V30 55 1 45 122
M  V30 56 1 47 123
M  V30 57 1 48 124
M  V30 58 1 49 50
M  V30 59 1 49 51
M  V30 60 1 49 52
M  V30 61 1 50 53
M  V30 62 1 50 54
M  V30 63 1 51 55
M  V30 64 1 52 56
M  V30 65 1 53 57
M  V30 66 2 53 58
M  V30 67 1 54 59
M  V30 68 1 55 57
M  V30 69 1 56 59
M  V30 70 1 57 60
M  V30 71 1 58 61
M  V30 72 1 60 62
M  V30 73 1 60 63
M  V30 74 1 61 62
M  V30 75 1 62 64
M  V30 76 1 63 65
M  V30 77 1 64 66
M  V30 78 1 64 67
M  V30 79 1 65 66
M  V30 80 1 66 68
M  V30 81 1 67 69
M  V30 82 1 68 70
M  V30 83 1 69 70
M  V30 84 1 71 72
M  V30 85 1 71 73
M  V30 86 1 72 74
M  V30 87 1 73 75
M  V30 88 1 74 76
M  V30 89 1 75 76
M  V30 90 1 77 78
M  V30 91 1 77 79
M  V30 92 1 78 80
M  V30 93 1 79 81
M  V30 94 1 80 82
M  V30 95 1 81 82
M  V30 96 1 83 84
M  V30 97 1 83 85
M  V30 98 1 84 86
M  V30 99 1 85 87
M  V30 100 1 86 88
M  V30 101 1 87 88
M  V30 102 1 89 90
M  V30 103 1 89 91
M  V30 104 1 90 92
M  V30 105 1 91 93
M  V30 106 1 92 94
M  V30 107 1 93 94
M  V30 108 1 95 96
M  V30 109 1 95 97
M  V30 110 1 96 98
M  V30 111 1 97 99
M  V30 112 1 98 100
M  V30 113 1 99 100
M  V30 114 1 101 102
M  V30 115 1 101 103
M  V30 116 1 102 104
M  V30 117 1 103 105
M  V30 118 1 104 106
M  V30 119 1 105 106
M  V30 120 1 107 108
M  V30 121 1 107 109
M  V30 122 1 108 110
M  V30 123 1 109 111
M  V30 124 1 110 112
M  V30 125 1 111 112
M  V30 126 1 113 114
M  V30 127 1 113 115
M  V30 128 1 114 116
M  V30 129 1 115 117
M  V30 130 1 116 118
M  V30 131 1 117 118
M  V30 132 1 119 120
M  V30 133 1 119 121
M  V30 134 1 120 122
M  V30 135 1 121 123
M  V30 136 1 122 124
M  V30 137 1 123 124
M  V30 END BOND
M  V30 END CTAB
M  END
> <cas.rn>
15588-68-8

> <cas.index.name>
D-Glucopyranosiduronic acid, (3β,4α)-23,28-dioxo-28-[(O-D-xylopyranosyl-(1→3)-O-6-deoxy-D-galactopyranosyl-(1→4)-O-[O-D-xylopyranosyl-(1→3)-D-xylopyranosyl-(1→2)]-6-deoxy-L-mannopyranosyl)oxy]olean-12-en-3-yl O-L-arabinopyranosyl-(1→3)-O-[O-D-galactopyranosyl-(1→4)-D-glucopyranosyl-(1→4)]-

> <molecular.formula>
C80H126O44

> <molecular.weight>
1791.83

> <density.predicted>
1.62±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
2.62±0.70    Most Acidic Temp: 25 °C

$$$$
