Rutin trihydrate
C27H30O16.3H2O
250249-75-3 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  44 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.6684 10.0100 0.0 0
M  V30 2 O 9.3358 8.4700 0.0 0
M  V30 3 O 0.0000 7.7000 0.0 0
M  V30 4 O 10.6694 6.1600 0.0 0
M  V30 5 O 6.6684 13.0900 0.0 0
M  V30 6 O 0.0000 10.7800 0.0 0
M  V30 7 O 8.0021 1.5400 0.0 0
M  V30 8 C 12.0032 10.0100 0.0 0
M  V30 9 O 13.3369 10.7800 0.0 0
M  V30 10 O 9.3358 14.6300 0.0 0
M  V30 11 O 12.0032 13.0900 0.0 0
M  V30 12 O 16.0041 12.3200 0.0 0
M  V30 13 O 18.6716 10.7800 0.0 0
M  V30 14 C 16.0041 6.1600 0.0 0
M  V30 15 O 18.6716 7.7000 0.0 0
M  V30 16 C 5.3347 7.7000 0.0 0
M  V30 17 C 6.6684 8.4700 0.0 0
M  V30 18 O 5.3347 6.1600 0.0 0
M  V30 19 C 8.0021 7.7000 0.0 0
M  V30 20 C 6.6684 5.3900 0.0 0
M  V30 21 C 8.0021 6.1600 0.0 0
M  V30 22 C 6.6684 3.8500 0.0 0
M  V30 23 C 9.3358 5.3900 0.0 0
M  V30 24 C 8.0021 3.0800 0.0 0
M  V30 25 C 9.3358 3.8500 0.0 0
M  V30 26 C 4.0011 8.4700 0.0 0
M  V30 27 C 2.6674 7.7000 0.0 0
M  V30 28 C 4.0011 10.0100 0.0 0
M  V30 29 C 1.3336 8.4700 0.0 0
M  V30 30 C 2.6674 10.7800 0.0 0
M  V30 31 C 1.3336 10.0100 0.0 0
M  V30 32 C 8.0021 10.7800 0.0 0 CFG=1
M  V30 33 O 9.3358 10.0100 0.0 0
M  V30 34 C 8.0021 12.3200 0.0 0 CFG=2
M  V30 35 C 10.6694 10.7800 0.0 0 CFG=2
M  V30 36 C 9.3358 13.0900 0.0 0 CFG=1
M  V30 37 C 10.6694 12.3200 0.0 0 CFG=1
M  V30 38 C 14.6705 10.0100 0.0 0 CFG=2
M  V30 39 C 16.0041 10.7800 0.0 0 CFG=2
M  V30 40 O 14.6705 8.4700 0.0 0
M  V30 41 C 17.3379 10.0100 0.0 0 CFG=2
M  V30 42 C 16.0041 7.7000 0.0 0 CFG=1
M  V30 43 C 17.3379 8.4700 0.0 0 CFG=1
M  V30 44 O 9.3358 0.0000 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 17
M  V30 2 1 32 1 CFG=1
M  V30 3 2 2 19
M  V30 4 1 3 29
M  V30 5 1 4 23
M  V30 6 1 34 5 CFG=3
M  V30 7 1 6 31
M  V30 8 1 7 24
M  V30 9 1 8 9
M  V30 10 1 35 8 CFG=1
M  V30 11 1 38 9 CFG=1
M  V30 12 1 36 10 CFG=1
M  V30 13 1 37 11 CFG=3
M  V30 14 1 39 12 CFG=3
M  V30 15 1 41 13 CFG=3
M  V30 16 1 42 14 CFG=3
M  V30 17 1 43 15 CFG=1
M  V30 18 2 16 17
M  V30 19 1 16 18
M  V30 20 1 16 26
M  V30 21 1 17 19
M  V30 22 1 18 20
M  V30 23 1 19 21
M  V30 24 1 20 21
M  V30 25 2 20 22
M  V30 26 2 21 23
M  V30 27 1 22 24
M  V30 28 1 23 25
M  V30 29 2 24 25
M  V30 30 2 26 27
M  V30 31 1 26 28
M  V30 32 1 27 29
M  V30 33 2 28 30
M  V30 34 2 29 31
M  V30 35 1 30 31
M  V30 36 1 32 33
M  V30 37 1 32 34
M  V30 38 1 33 35
M  V30 39 1 34 36
M  V30 40 1 35 37
M  V30 41 1 36 37
M  V30 42 1 38 39
M  V30 43 1 38 40
M  V30 44 1 39 41
M  V30 45 1 40 42
M  V30 46 1 41 43
M  V30 47 1 42 43
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(10 32 34 35 36 37 38 39 41 42 43)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
250249-75-3

> <cas.index.name>
4H-1-Benzopyran-4-one, 3-[[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-, hydrate (1:3)

> <molecular.formula>
C27H30O16.3H2O

> <molecular.weight>
664.56

$$$$
