Mrv0541 02241207452D
74 82 0 0 0 0 999 V2000
3.0598 2.1072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8879 1.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7088 1.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0443 0.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8652 0.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3491 1.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3096 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3096 -0.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0231 -0.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7380 -0.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7380 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0231 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3096 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1203 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1203 -0.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.8338 0.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9204 1.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8485 2.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1042 1.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6189 0.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1042 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8879 0.4765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6189 -0.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8338 -0.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2006 -0.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0201 -0.4653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3555 -1.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1763 -1.3055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5119 -2.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3326 -2.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6681 -2.8990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0508 -1.8004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8715 -1.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2070 -2.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0278 -2.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3633 -3.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7216 -3.3073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4517 -1.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1667 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8816 -1.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5952 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3102 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0237 -1.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8087 1.0044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5237 1.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5237 2.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8087 2.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5846 2.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9522 2.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9522 1.4169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2386 1.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1667 -0.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8816 -0.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2207 2.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.8097 1.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.2382 1.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9531 0.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6681 1.1694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5247 2.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2382 1.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9531 2.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5247 3.2317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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2 26 1 0 0 0 0
3 4 1 0 0 0 0
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7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
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11 12 1 0 0 0 0
11 42 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 28 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 24 1 0 0 0 0
20 28 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
25 27 1 0 0 0 0
27 28 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
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72 73 1 0 0 0 0
M END
> <DATABASE_ID>
FDB019086
> <DATABASE_NAME>
foodb
> <SMILES>
CC(CCC1(O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C51H84O23/c1-20(19-66-45-40(62)38(60)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-46-41(63)37(59)33(55)22(3)67-46)43(36(58)31(18-54)71-48)72-47-42(64)39(61)35(57)30(17-53)70-47/h6,20-22,24-48,52-65H,7-19H2,1-5H3
> <INCHI_KEY>
GMCGZPQYTRHQRU-UHFFFAOYSA-N
> <FORMULA>
C51H84O23
> <MOLECULAR_WEIGHT>
1065.1989
> <EXACT_MASS>
1064.540338994
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_AVERAGE_POLARIZABILITY>
114.75751758921342
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(3-hydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl]oxy}-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.73
> <JCHEM_LOGP>
-2.2708307343333334
> <ALOGPS_LOGS>
-2.93
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.962239233654989
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.508065231792068
> <JCHEM_PKA_STRONGEST_BASIC>
-3.655542457935767
> <JCHEM_POLAR_SURFACE_AREA>
366.29
> <JCHEM_REFRACTIVITY>
251.8855000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.26e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(3-hydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl]oxy}-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB019086
> <GENERIC_NAME>
Trigofoenoside D
$$$$