Mrv2104 09072112292D          

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    3.5723   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7157    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
PHUB002133

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@@]1(OC2=CC(CCCCCCCCCCCCCCCCCCC)=CC(O)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C31H52O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(32)22-25(21-23)38-31-28(35)26(33)27(34)29(39-31)30(36)37/h20-22,26-29,31-35H,2-19H2,1H3,(H,36,37)/t26-,27-,28+,29-,31+/m0/s1

> <INCHI_KEY>
HNUCRFXAZFPYOT-SQQOACJHSA-N

> <FORMULA>
C31H52O8

> <MOLECULAR_WEIGHT>
552.749

> <EXACT_MASS>
552.366218634

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.195971353421417e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
66.064306226228

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-5-nonadecylphenoxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
7.44

> <JCHEM_LOGP>
7.933978976666667

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.527908367707267

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.176806263082833

> <JCHEM_PKA_STRONGEST_BASIC>
-3.68682677058306

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
149.89080000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-5-nonadecylphenoxy)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$