Mrv0541 02241211372D
64 71 0 0 0 0 999 V2000
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-0.6668 0.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0901 0.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1129 -0.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5926 0.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1129 0.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.0831 1.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7982 1.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5132 1.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2282 1.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9433 1.7711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5132 2.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3383 2.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6583 -3.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2309 -3.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
FDB015380
> <DATABASE_NAME>
foodb
> <SMILES>
CC(CCC1(O)OC2CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C45H76O19/c1-18(17-58-40-37(55)35(53)32(50)28(15-46)61-40)8-11-45(57)19(2)30-27(64-45)13-24-22-7-6-21-12-26(25(48)14-44(21,5)23(22)9-10-43(24,30)4)60-42-39(36(54)33(51)29(16-47)62-42)63-41-38(56)34(52)31(49)20(3)59-41/h18-42,46-57H,6-17H2,1-5H3
> <INCHI_KEY>
WROHFEWGWYQNPP-UHFFFAOYSA-N
> <FORMULA>
C45H76O19
> <MOLECULAR_WEIGHT>
921.0735
> <EXACT_MASS>
920.49808025
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
97.29641908212221
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(2-{[6,15-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]icosan-16-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.74
> <JCHEM_LOGP>
-1.1693192143333324
> <ALOGPS_LOGS>
-3.03
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.044152972131553
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.557688898592087
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483772987566265
> <JCHEM_POLAR_SURFACE_AREA>
307.37
> <JCHEM_REFRACTIVITY>
219.98370000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.67e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{[6,15-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]icosan-16-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB015380
> <GENERIC_NAME>
Trigoneoside Xa
$$$$