Mrv0541 02241212542D          

 38 41  0  0  0  0            999 V2000
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   -4.3680   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.2246    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5453   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6842   -2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7957    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7957    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.6332    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6332    2.4751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0813    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3477    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3477    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621    2.4751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0621    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6332    3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3477    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB012340

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12CC[C@H]([C@H](C)[C@@H](O)[C@H](O)[C@H](C)C(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])COC(=O)[C@@]2([H])C[C@H](O)[C@H](O)C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16+,17+,18-,19+,20+,21-,22+,23-,24-,25-,27-,28-/m1/s1

> <INCHI_KEY>
IXVMHGVQKLDRKH-QHBHMFGVSA-N

> <FORMULA>
C28H48O6

> <MOLECULAR_WEIGHT>
480.6771

> <EXACT_MASS>
480.345089268

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
55.59532175563501

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.0²,⁷.0¹²,¹⁶]octadecan-8-one

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
3.1300668850000006

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.049639857649005

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.45360092847758

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1531432845161893

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
130.4066

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
24-epi-brassinolide

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB012340

> <GENERIC_NAME>
Brassinolide

$$$$