Mrv0541 02241212192D
65 71 0 0 0 0 999 V2000
-3.5357 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2502 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2502 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5357 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8212 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8212 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1068 -1.2375 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-2.1068 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3923 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3923 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6778 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0366 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6778 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0366 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7511 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7511 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9647 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5357 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0366 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4656 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4656 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3923 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3923 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6778 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0366 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0366 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6778 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6778 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7511 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1068 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6778 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7511 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9647 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6791 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6791 -4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9647 -5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2502 -4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2502 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5357 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3936 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3936 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9647 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1081 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8213 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8213 -8.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1068 -8.6625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3923 -8.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3923 -7.4250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1068 -7.0125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1068 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6779 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5357 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6778 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5193 -11.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3443 -11.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7863 -12.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3738 -13.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5193 -13.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1363 -12.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5193 -10.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3443 -10.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7568 -10.9165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1068 -10.9164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1068 -9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0956 -13.7972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 2 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
7 6 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
7 10 2 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
13 11 2 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
2 17 1 0 0 0 0
4 18 1 0 0 0 0
9 28 1 0 0 0 0
12 19 1 0 0 0 0
16 20 1 0 0 0 0
15 21 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
23 30 1 1 0 0 0
25 24 1 0 0 0 0
24 31 1 6 0 0 0
25 26 1 0 0 0 0
25 32 1 1 0 0 0
26 27 1 0 0 0 0
26 29 1 6 0 0 0
27 28 1 1 0 0 0
30 50 1 0 0 0 0
38 18 1 1 0 0 0
33 34 1 0 0 0 0
33 38 1 0 0 0 0
34 35 1 0 0 0 0
34 40 1 1 0 0 0
36 35 1 0 0 0 0
35 41 1 6 0 0 0
36 37 1 0 0 0 0
36 42 1 1 0 0 0
37 38 1 0 0 0 0
37 39 1 6 0 0 0
40 43 1 0 0 0 0
44 45 1 0 0 0 0
44 49 1 0 0 0 0
45 46 1 0 0 0 0
47 46 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 1 0 0 0
48 51 1 6 0 0 0
45 52 1 6 0 0 0
46 64 1 1 0 0 0
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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
54 59 2 0 0 0 0
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62 55 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
60 63 2 0 0 0 0
60 64 1 0 0 0 0
58 65 1 0 0 0 0
M CHG 1 7 1
M END
> <DATABASE_ID>
FDB001721
> <DATABASE_NAME>
foodb
> <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)\C=C/C1=CC=C(O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C42H46O23/c1-15-38(65-28(48)7-4-16-2-5-18(44)6-3-16)34(54)37(57)40(59-15)58-14-27-31(51)33(53)36(56)42(64-27)62-25-12-20-23(60-39(25)17-8-21(46)29(49)22(47)9-17)10-19(45)11-24(20)61-41-35(55)32(52)30(50)26(13-43)63-41/h2-12,15,26-27,30-38,40-43,50-57H,13-14H2,1H3,(H4-,44,45,46,47,48,49)/p+1/t15-,26+,27+,30+,31+,32-,33-,34-,35+,36+,37+,38-,40+,41+,42+/m0/s1
> <INCHI_KEY>
YLRJRFOZRJMCAN-HELXGBBCSA-O
> <FORMULA>
C42H47O23
> <MOLECULAR_WEIGHT>
919.8088
> <EXACT_MASS>
919.25081281
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_AVERAGE_POLARIZABILITY>
88.96450113066437
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6S)-3,4-dihydroxy-5-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium
> <ALOGPS_LOGP>
1.67
> <JCHEM_LOGP>
-0.17810000000000414
> <ALOGPS_LOGS>
-3.27
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
7.576683233552375
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.611932219481386
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9479275433045986
> <JCHEM_POLAR_SURFACE_AREA>
378.0400000000001
> <JCHEM_REFRACTIVITY>
222.80100000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.08e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6S)-3,4-dihydroxy-5-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB001721
> <GENERIC_NAME>
Delphinidin 3-[6-(4-(Z)-p-coumarylrhamnosyl)glucoside] 5-glucoside
$$$$