Mrv0541 02241212252D
69 75 0 0 0 0 999 V2000
-4.7143 1.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4288 1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7143 0.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9998 0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9998 1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2854 1.6795 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
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-2.5709 -4.5080 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2854 -4.0955 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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-8.2353 -7.9995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
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3 4 2 0 0 0 0
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11 12 2 0 0 0 0
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12 13 1 0 0 0 0
13 14 2 0 0 0 0
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15 16 2 0 0 0 0
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4 18 1 0 0 0 0
9 41 1 0 0 0 0
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19 20 1 0 0 0 0
14 21 1 0 0 0 0
13 22 1 0 0 0 0
22 23 1 0 0 0 0
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27 26 1 0 0 0 0
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58 69 1 0 0 0 0
M CHG 1 7 1
M END
> <DATABASE_ID>
FDB001724
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC(\C=C\C(=O)O[C@H]2[C@H](C)O[C@@H](OC[C@H]3O[C@@H](OC4=CC5=C(C=C(O)C=C5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[O+]=C4C4=CC(OC)=C(O)C(OC)=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)=CC=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C45H52O24/c1-17-41(69-31(49)8-6-18-5-7-22(48)25(9-18)59-2)37(55)40(58)43(63-17)62-16-30-34(52)36(54)39(57)45(68-30)66-28-14-21-23(64-42(28)19-10-26(60-3)32(50)27(11-19)61-4)12-20(47)13-24(21)65-44-38(56)35(53)33(51)29(15-46)67-44/h5-14,17,29-30,33-41,43-46,51-58H,15-16H2,1-4H3,(H2-,47,48,49,50)/p+1/t17-,29+,30+,33+,34+,35-,36-,37-,38+,39+,40+,41-,43+,44+,45+/m0/s1
> <INCHI_KEY>
VEUBIJCEGPLGKZ-WXIIDWJUSA-O
> <FORMULA>
C45H53O24
> <MOLECULAR_WEIGHT>
977.8879
> <EXACT_MASS>
977.292677624
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_AVERAGE_POLARIZABILITY>
96.0954652736597
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <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-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
> <ALOGPS_LOGP>
1.83
> <JCHEM_LOGP>
-0.36740000000000195
> <ALOGPS_LOGS>
-3.65
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
7.8713474529892515
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.641840723751656
> <JCHEM_PKA_STRONGEST_BASIC>
-3.678957597563917
> <JCHEM_POLAR_SURFACE_AREA>
365.27000000000004
> <JCHEM_REFRACTIVITY>
238.22880000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.27e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6S)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-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>
FDB001724
> <GENERIC_NAME>
Malvidin 3-(6-(4-feruloyl-alpha-rhamnosyl)-beta-glucoside) 5-beta-glucoside
$$$$