Mrv0541 02241221332D
60 65 0 0 0 0 999 V2000
0.2303 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9453 0.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4640 0.4228 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
0.2303 -0.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6671 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9453 1.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1756 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4640 -1.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3787 0.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6671 1.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1756 -0.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9043 0.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3787 1.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0869 0.0034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9043 -1.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6193 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0971 1.6671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6193 -0.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9043 -2.0419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3343 0.4228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5260 1.6671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2405 2.0796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2405 2.9046 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5260 3.3171 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8116 2.9046 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8116 2.0796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0971 3.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5260 4.1421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9550 3.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9550 1.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6694 2.0796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9481 -1.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5718 1.1373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3968 1.1373 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8093 0.4228 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3968 -0.2917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5718 -0.2917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1593 0.4228 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1593 -1.0062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8093 -1.0062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6343 0.4228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8093 1.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6343 1.8517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0468 -0.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8718 -0.2917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2843 -1.0062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8718 -1.7207 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0468 -1.7207 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6343 -1.0062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6343 -2.4351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2843 -2.4352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1093 -1.0062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2843 0.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1093 0.4227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6343 4.7096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0468 3.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6343 3.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0468 2.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8718 3.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8718 2.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 2 0 0 0 0
2 5 2 0 0 0 0
2 6 1 0 0 0 0
3 7 2 0 0 0 0
4 8 1 0 0 0 0
5 9 1 0 0 0 0
6 10 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
11 15 1 0 0 0 0
12 16 2 0 0 0 0
13 17 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
8 11 2 0 0 0 0
10 13 1 0 0 0 0
16 18 1 0 0 0 0
26 17 1 1 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
21 26 1 0 0 0 0
25 27 1 6 0 0 0
24 28 1 1 0 0 0
23 29 1 6 0 0 0
22 30 1 1 0 0 0
30 31 1 0 0 0 0
4 32 1 0 0 0 0
38 20 1 1 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
33 38 1 0 0 0 0
37 39 1 6 0 0 0
36 40 1 1 0 0 0
35 41 1 6 0 0 0
34 42 1 1 0 0 0
42 43 1 0 0 0 0
49 40 1 1 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
44 49 1 0 0 0 0
48 50 1 6 0 0 0
47 51 1 1 0 0 0
46 52 1 6 0 0 0
45 53 1 1 0 0 0
53 54 1 0 0 0 0
58 43 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
56 59 2 0 0 0 0
58 60 2 0 0 0 0
M CHG 1 3 1
M END
> <DATABASE_ID>
FDB001720
> <DATABASE_NAME>
foodb
> <SMILES>
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(=C)CC(O)=C)O[C@@H](OC3=CC4=[O+]C(=C(O)C=C4C(O)=C3)C3=CC(O)=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C38H46O22/c1-13(41)5-14(2)53-12-25-28(47)35(60-37-32(51)30(49)27(46)24(11-40)58-37)33(52)38(59-25)54-16-7-18(42)17-9-20(44)34(55-22(17)8-16)15-3-4-21(19(43)6-15)56-36-31(50)29(48)26(45)23(10-39)57-36/h3-4,6-9,23-33,35-40,45-52H,1-2,5,10-12H2,(H3-,41,42,43,44)/p+1/t23-,24-,25-,26-,27-,28-,29+,30+,31-,32-,33-,35+,36-,37+,38-/m1/s1
> <INCHI_KEY>
SETBQKBFKLYAIX-AVFAFASWSA-O
> <FORMULA>
C38H47O22
> <MOLECULAR_WEIGHT>
855.7666
> <EXACT_MASS>
855.255898188
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_AVERAGE_POLARIZABILITY>
82.26879444198477
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
7-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-{[(4-hydroxypenta-1,4-dien-2-yl)oxy]methyl}-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-2-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-1λ⁴-chromen-1-ylium
> <ALOGPS_LOGP>
-0.06
> <JCHEM_LOGP>
-4.2341000000000015
> <ALOGPS_LOGS>
-2.94
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
6.906872292164639
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.99269333882107
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789477937506376
> <JCHEM_POLAR_SURFACE_AREA>
360.97
> <JCHEM_REFRACTIVITY>
206.2495
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.03e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-{[(4-hydroxypenta-1,4-dien-2-yl)oxy]methyl}-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-2-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-1λ⁴-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB001720
> <GENERIC_NAME>
Cyanidin 7-(3-glucosyl-6-malonylglucoside) 4'-glucoside
$$$$