Mrv0541 02241210412D
84 94 0 0 0 0 999 V2000
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7.1756 0.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8445 0.6640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4247 0.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
FDB020793
> <DATABASE_NAME>
foodb
> <SMILES>
CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C2OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1
> <INCHI_IDENTIFIER>
InChI=1S/C57H92O27/c1-21-8-13-57(73-20-21)22(2)34-29(84-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)75-54-49(83-53-45(72)41(68)47(33(19-61)79-53)81-52-43(70)39(66)36(63)31(17-59)77-52)48(37(64)32(18-60)78-54)82-50-44(71)40(67)46(23(3)74-50)80-51-42(69)38(65)35(62)30(16-58)76-51/h6,21-23,25-54,58-72H,7-20H2,1-5H3
> <INCHI_KEY>
FFTWIVOEQHKWJW-UHFFFAOYSA-N
> <FORMULA>
C57H92O27
> <MOLECULAR_WEIGHT>
1209.3242
> <EXACT_MASS>
1208.582597738
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_AVERAGE_POLARIZABILITY>
126.51641720282717
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-({6-[(3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-4-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.28
> <JCHEM_LOGP>
-2.879962807666665
> <ALOGPS_LOGS>
-2.61
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.094573266531004
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.675422135045869
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786216157919807
> <JCHEM_POLAR_SURFACE_AREA>
414.2100000000001
> <JCHEM_REFRACTIVITY>
280.78869999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.99e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-({6-[(3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-4-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB020793
> <GENERIC_NAME>
Melongoside M
$$$$