Mrv0541 02241211552D
62 69 0 0 0 0 999 V2000
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-1.3729 -1.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6600 -1.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0858 -0.4159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1187 -1.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3729 -0.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1187 -0.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6600 0.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5941 -0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3664 -0.5776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5941 0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3664 0.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0825 0.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.7954 0.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5116 0.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.5116 1.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.6602 0.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.3895 0.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3895 -1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0959 -0.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3929 -1.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0959 0.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6601 0.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
FDB020924
> <DATABASE_NAME>
foodb
> <SMILES>
CC(CCC1(O)OC2CC3C4CC=C5CC(O)CC(OC6OCC(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C44H72O18/c1-18(16-56-39-36(53)35(52)33(50)28(15-45)59-39)8-11-44(55)19(2)30-27(62-44)14-25-23-7-6-21-12-22(46)13-29(43(21,5)24(23)9-10-42(25,30)4)60-41-38(32(49)26(47)17-57-41)61-40-37(54)34(51)31(48)20(3)58-40/h6,18-20,22-41,45-55H,7-17H2,1-5H3
> <INCHI_KEY>
HWYCRLFVQVFKPD-UHFFFAOYSA-N
> <FORMULA>
C44H72O18
> <MOLECULAR_WEIGHT>
889.0317
> <EXACT_MASS>
888.4718655
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_AVERAGE_POLARIZABILITY>
94.07644567421751
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(2-{[6,16-dihydroxy-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-14-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-6-methyloxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.35
> <JCHEM_LOGP>
-1.1732652196666662
> <ALOGPS_LOGS>
-3.15
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.050769612662267
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.560616695199117
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294395296
> <JCHEM_POLAR_SURFACE_AREA>
287.14
> <JCHEM_REFRACTIVITY>
214.98160000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.29e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{[6,16-dihydroxy-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-14-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-6-methyloxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB020924
> <GENERIC_NAME>
Alliofuroside A
$$$$