Mrv0541 02241218042D
77 85 0 0 0 0 999 V2000
1.5487 4.7339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8032 3.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3191 3.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8032 2.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3191 1.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5340 2.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6207 3.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5340 3.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1809 3.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8945 3.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8945 2.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1809 1.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1809 0.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6095 0.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3230 0.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0379 0.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6095 1.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3230 2.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0379 1.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4664 -0.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4664 -3.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.8963 -3.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6098 -2.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3230 -6.8731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5883 2.8694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5883 3.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4090 3.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7445 2.8543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5639 2.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8994 2.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7601 4.5015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5438 4.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0493 3.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7137 4.1893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1992 4.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8637 5.6097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3476 6.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0121 7.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4974 7.6981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3541 4.0161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0187 4.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5040 5.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1685 6.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6538 6.8595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1814 -5.2219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
FDB020460
> <DATABASE_NAME>
foodb
> <SMILES>
COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C
> <INCHI_IDENTIFIER>
InChI=1S/C52H88O25/c1-20(19-69-46-41(65)37(61)34(58)29(15-53)71-46)8-11-52(68-5)21(2)33-28(77-52)13-25-23-7-6-22-12-27(26(57)14-51(22,4)24(23)9-10-50(25,33)3)70-47-43(67)40(64)44(32(18-56)74-47)75-49-45(39(63)36(60)31(17-55)73-49)76-48-42(66)38(62)35(59)30(16-54)72-48/h20-49,53-67H,6-19H2,1-5H3
> <INCHI_KEY>
CKNKYVMVZPUAOQ-UHFFFAOYSA-N
> <FORMULA>
C52H88O25
> <MOLECULAR_WEIGHT>
1113.2401
> <EXACT_MASS>
1112.561468366
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_AVERAGE_POLARIZABILITY>
118.52579767630671
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(4-{16-[(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-15-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl}-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-1.17
> <JCHEM_LOGP>
-3.343938322999998
> <ALOGPS_LOGS>
-2.84
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.184187550155556
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.75065988169857
> <JCHEM_PKA_STRONGEST_BASIC>
-3.648674410357108
> <JCHEM_POLAR_SURFACE_AREA>
395.75000000000006
> <JCHEM_REFRACTIVITY>
258.6919
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.62e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(4-{16-[(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-15-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl}-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB020460
> <GENERIC_NAME>
Capsicoside C
$$$$