Mrv0541 02241221422D
66 72 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
0.9453 -1.2134 0.0000 O 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
-3.3332 -2.0419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0477 -2.4544 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0477 -3.2794 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3332 -3.6919 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6188 -3.2794 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6188 -2.4544 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9043 -3.6919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3332 -4.5169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7622 -3.6919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7622 -2.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4766 -2.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6117 -1.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4367 -1.3239 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8493 -2.0384 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4368 -2.7529 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6118 -2.7529 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1993 -2.0384 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3743 -2.0384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1993 -3.4673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8493 -3.4673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6743 -2.0384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8492 -0.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6742 -0.6094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2308 -2.4509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2308 -3.2759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9453 -3.6884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6598 -3.2759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6598 -2.4509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9453 -2.0384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3743 -3.6884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9453 -4.5134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4836 -3.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4836 -4.5134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3415 -5.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0560 -5.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0560 -6.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3415 -6.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6270 -6.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6270 -5.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9126 -5.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1981 -5.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4836 -5.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2309 -5.7509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7704 -6.9884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7704 -5.3384 0.0000 O 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
4 9 1 0 0 0 0
5 10 1 0 0 0 0
6 11 2 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
12 16 1 0 0 0 0
13 17 2 0 0 0 0
14 18 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
8 12 2 0 0 0 0
11 14 1 0 0 0 0
17 19 1 0 0 0 0
27 20 1 1 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
26 27 1 0 0 0 0
22 27 1 0 0 0 0
26 28 1 6 0 0 0
25 29 1 1 0 0 0
24 30 1 6 0 0 0
23 31 1 1 0 0 0
31 32 1 0 0 0 0
50 9 1 6 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
38 39 1 6 0 0 0
37 40 1 1 0 0 0
36 41 1 6 0 0 0
35 42 1 1 0 0 0
34 43 1 6 0 0 0
43 44 1 0 0 0 0
49 39 1 6 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
49 50 1 0 0 0 0
45 50 1 0 0 0 0
48 51 1 1 0 0 0
47 52 1 6 0 0 0
46 53 1 1 0 0 0
53 54 1 0 0 0 0
63 54 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
55 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
57 65 1 0 0 0 0
56 66 1 0 0 0 0
M CHG 1 3 1
M END
> <DATABASE_ID>
FDB001578
> <DATABASE_NAME>
foodb
> <SMILES>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)\C=C\C3=CC=C(O)C(O)=C3)O[C@@H]2OC2=C([O+]=C3C=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C42H46O24/c43-12-26-30(51)33(54)36(57)40(63-26)61-24-10-17(45)9-23-18(24)11-25(38(60-23)16-3-5-20(47)22(49)8-16)62-42-39(66-41-37(58)34(55)31(52)27(13-44)64-41)35(56)32(53)28(65-42)14-59-29(50)6-2-15-1-4-19(46)21(48)7-15/h1-11,26-28,30-37,39-44,51-58H,12-14H2,(H4-,45,46,47,48,49,50)/p+1/t26-,27-,28-,30-,31-,32-,33+,34+,35+,36-,37-,39-,40-,41+,42+/m1/s1
> <INCHI_KEY>
OUIUOTNTXCBQGM-QJZWRCBTSA-O
> <FORMULA>
C42H47O24
> <MOLECULAR_WEIGHT>
935.8082
> <EXACT_MASS>
935.245727432
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_AVERAGE_POLARIZABILITY>
87.82076612281654
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-3-{[(2R,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
> <ALOGPS_LOGP>
1.04
> <JCHEM_LOGP>
-1.263700000000004
> <ALOGPS_LOGS>
-3.07
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
7.967141118948067
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.64699765704957
> <JCHEM_PKA_STRONGEST_BASIC>
-3.685860418054653
> <JCHEM_POLAR_SURFACE_AREA>
398.2700000000001
> <JCHEM_REFRACTIVITY>
224.34470000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.26e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-3-{[(2R,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB001578
> <GENERIC_NAME>
Cyanidin 3-(6''-caffeylsophoroside) 5-glucoside
$$$$