Mrv0541 02241217192D
69 77 0 0 0 0 999 V2000
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-1.5466 -1.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8339 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8339 0.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5466 0.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5931 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5931 0.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1212 0.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3017 0.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3017 1.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5931 1.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1212 1.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0819 0.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5566 0.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0819 1.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3617 0.9811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6934 1.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2171 2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4122 2.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9764 -1.1614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9594 -1.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1352 -1.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8339 0.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5931 0.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4122 3.1154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6155 2.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4089 2.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1258 1.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8427 2.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1258 0.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7146 -0.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7713 0.1031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6933 -1.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4061 -1.1614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1258 -1.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1258 -2.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6929 -3.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1470 -4.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7713 -5.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9402 -5.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4958 -4.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3472 5.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5614 4.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3206 4.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8764 3.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4845 3.8984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6247 2.7204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5770 5.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6675 -4.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1734 2.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3867 1.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7569 3.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1999 4.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9141 3.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1999 5.1368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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8 9 1 0 0 0 0
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10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
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13 14 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
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M END
> <DATABASE_ID>
FDB014480
> <DATABASE_NAME>
foodb
> <SMILES>
CC1OC(OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CCC3C5C6(CC43CO6)OC(CC5(C)OC3OC(C)C(O)C(OC(C)=O)C3OC(C)=O)C=C(C)C)C2(C)C)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C51H80O18/c1-23(2)18-28-19-49(11,69-45-41(65-27(6)53)39(64-26(5)52)35(56)25(4)63-45)42-29-12-13-32-47(9)16-15-33(46(7,8)31(47)14-17-48(32,10)50(29)21-51(42,68-28)61-22-50)66-44-40(36(57)30(54)20-60-44)67-43-38(59)37(58)34(55)24(3)62-43/h18,24-25,28-45,54-59H,12-17,19-22H2,1-11H3
> <INCHI_KEY>
MHCWKKSYGWYURT-UHFFFAOYSA-N
> <FORMULA>
C51H80O18
> <MOLECULAR_WEIGHT>
981.1701
> <EXACT_MASS>
980.534465756
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_AVERAGE_POLARIZABILITY>
105.40072353293374
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-(acetyloxy)-2-{[7-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-16-yl]oxy}-5-hydroxy-6-methyloxan-4-yl acetate
> <ALOGPS_LOGP>
3.31
> <JCHEM_LOGP>
3.2152566593333347
> <ALOGPS_LOGS>
-4.34
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.66028258013268
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.083557562155134
> <JCHEM_PKA_STRONGEST_BASIC>
-3.526877458794903
> <JCHEM_POLAR_SURFACE_AREA>
247.81999999999996
> <JCHEM_REFRACTIVITY>
241.30440000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.49e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-(acetyloxy)-2-{[7-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-16-yl]oxy}-5-hydroxy-6-methyloxan-4-yl acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB014480
> <GENERIC_NAME>
Ziziphin
$$$$