Mrv0541 02241212262D
68 74 0 0 0 0 999 V2000
-2.8286 -0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5430 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5430 -2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8286 -2.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1141 -2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1141 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3996 -2.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6852 -2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6852 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0293 -0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7438 0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0293 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7438 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4582 -0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4582 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2575 -0.7955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8286 -3.2706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7438 1.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4582 1.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1727 0.4420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0293 -3.8745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4418 -4.5889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2668 -4.5889 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6793 -3.8745 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2668 -3.1600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4418 -3.1600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0293 -2.4455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0293 -5.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6793 -5.3034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5043 -3.8745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6793 -2.4455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1727 -1.2080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9720 -3.6831 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9720 -4.5081 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2575 -4.9206 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5431 -4.5081 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5431 -3.6831 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8286 -4.9206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6865 -3.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6865 -4.9206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2575 -5.7456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0332 -6.0179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4457 -6.7323 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0332 -7.4468 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2082 -7.4468 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7957 -6.7324 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2082 -6.0179 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7957 -5.3034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0293 -6.7323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2707 -6.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7957 -8.1613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1602 -11.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1602 -11.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7312 -11.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4457 -9.8113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8746 -8.1613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7312 -13.5238 0.0000 C 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
19 20 1 0 0 0 0
16 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 29 1 1 0 0 0
25 24 1 0 0 0 0
24 30 1 6 0 0 0
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25 31 1 1 0 0 0
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26 32 1 6 0 0 0
27 28 1 1 0 0 0
29 51 1 0 0 0 0
15 33 1 0 0 0 0
39 18 1 1 0 0 0
34 35 1 0 0 0 0
34 39 1 0 0 0 0
35 36 1 0 0 0 0
37 36 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 6 0 0 0
35 41 1 1 0 0 0
36 42 1 6 0 0 0
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48 47 1 0 0 0 0
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49 50 1 0 0 0 0
50 51 1 1 0 0 0
49 52 1 6 0 0 0
46 53 1 1 0 0 0
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57 58 2 0 0 0 0
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59 60 2 0 0 0 0
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63 64 2 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 2 0 0 0 0
61 68 1 0 0 0 0
M CHG 1 7 1
M END
> <DATABASE_ID>
FDB001734
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C(O)C=C(\C=C\C(=O)O[C@H]2[C@@H](C)O[C@@H](OC[C@H]3O[C@@H](OC4=CC5=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C=C(O)C=C5[O+]=C4C4=CC(OC)=C(O)C(O)=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C44H50O24/c1-16-40(68-30(49)7-5-17-4-6-23(59-2)21(47)8-17)36(55)39(58)42(62-16)61-15-29-33(52)35(54)38(57)44(67-29)65-27-13-20-24(63-41(27)18-9-22(48)31(50)26(10-18)60-3)11-19(46)12-25(20)64-43-37(56)34(53)32(51)28(14-45)66-43/h4-13,16,28-29,32-40,42-45,51-58H,14-15H2,1-3H3,(H3-,46,47,48,50)/p+1/b7-5+/t16-,28-,29-,32-,33-,34+,35+,36+,37-,38-,39-,40+,42-,43-,44-/m1/s1
> <INCHI_KEY>
DRHJNTXFDTWQRV-IPIPOWCHSA-O
> <FORMULA>
C44H51O24
> <MOLECULAR_WEIGHT>
963.8613
> <EXACT_MASS>
963.27702756
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_AVERAGE_POLARIZABILITY>
94.10254853061987
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(3,4-dihydroxy-5-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6R)-3,4-dihydroxy-5-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)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}-1λ⁴-chromen-1-ylium
> <ALOGPS_LOGP>
1.78
> <JCHEM_LOGP>
-0.3991000000000031
> <ALOGPS_LOGS>
-3.48
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.421918345139819
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.662923803808142
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6915458548520688
> <JCHEM_POLAR_SURFACE_AREA>
376.2700000000001
> <JCHEM_REFRACTIVITY>
233.74650000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.32e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxy-5-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6R)-3,4-dihydroxy-5-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)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}-1λ⁴-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB001734
> <GENERIC_NAME>
Petunidin 3-O-[6-O-(4-O-(4-O-(beta-D-glucopyranosyl)-feruloyl)-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside]- 5-O-[beta-D-glucopyranoside]
$$$$