Mrv0541 02241211552D          

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    1.2954   -0.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0778   -0.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5646    0.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0778    0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364    1.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849    2.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1435    1.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6950    1.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5022    1.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7580    2.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB000975

> <DATABASE_NAME>
foodb

> <SMILES>
C\C=C(/CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h7,10,20-21,24-33,36-39H,8-9,11-19H2,1-6H3/b22-7+

> <INCHI_KEY>
FHEBKVQDISXEGI-QPJQQBGISA-N

> <FORMULA>
C35H58O6

> <MOLECULAR_WEIGHT>
574.8314

> <EXACT_MASS>
574.423339588

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
68.49218551027553

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2,15-dimethyl-14-[(5E)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
5.74

> <JCHEM_LOGP>
5.668061664999997

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200090025428626

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210561282115878

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083542853919

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
163.0294

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-({14-[(5E)-5-isopropylhept-5-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl}oxy)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000975

> <GENERIC_NAME>
Isofucosterol glucoside

$$$$