Mrv0541 02241207562D
73 81 0 0 0 0 999 V2000
4.8844 1.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4004 0.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7358 -0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.8679 -1.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2034 -2.7126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5795 0.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2441 1.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4233 1.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 2.2934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3802 2.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3838 2.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3691 0.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
FDB018011
> <DATABASE_NAME>
foodb
> <SMILES>
COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OCC(O)C(O)C2O)C(O)C1OC1OC(C)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C51H84O22/c1-21(19-65-45-40(61)38(59)36(57)31(17-52)69-45)9-14-51(64-6)22(2)33-30(73-51)16-28-26-8-7-24-15-25(10-12-49(24,4)27(26)11-13-50(28,33)5)68-48-44(72-47-41(62)37(58)34(55)23(3)67-47)42(63)43(32(18-53)70-48)71-46-39(60)35(56)29(54)20-66-46/h7,21-23,25-48,52-63H,8-20H2,1-6H3
> <INCHI_KEY>
OGDZMTXQECKLNF-UHFFFAOYSA-N
> <FORMULA>
C51H84O22
> <MOLECULAR_WEIGHT>
1049.1995
> <EXACT_MASS>
1048.545424372
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_AVERAGE_POLARIZABILITY>
112.1568680507786
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[4-(16-{[4-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
0.03
> <JCHEM_LOGP>
-0.9973692886666679
> <ALOGPS_LOGS>
-3.30
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.188010751568147
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.752249988339262
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483772987566265
> <JCHEM_POLAR_SURFACE_AREA>
335.06
> <JCHEM_REFRACTIVITY>
250.67420000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.21e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[4-(16-{[4-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB018011
> <GENERIC_NAME>
Trigofoenoside E1
$$$$