Mrv0541 02241212502D          

 27 29  0  0  0  0            999 V2000
    2.3512    3.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7281    4.3207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3933    4.3207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2593    3.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2593    2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3512    2.7107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6482    5.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4732    5.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1078    3.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    0.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3933    1.3722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6482    2.1568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4732    2.1568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7281    1.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    0.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128    1.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4514    4.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3214    4.7328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0296    3.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6705    3.3705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2171    1.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5025    1.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5025    2.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2170    2.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    2.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    3.5498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0736    2.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  6  1  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5 12  1  0  0  0  0
 13  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  2  1  0  0  0  0
  3  9  1  1  0  0  0
  2  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 13 14  1  1  0  0  0
 12 13  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  2  0  0  0  0
  6 27  1  1  0  0  0
  2 17  1  6  0  0  0
  3 18  1  6  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 12 11  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB005674

> <DATABASE_NAME>
foodb

> <SMILES>
C\C=C(/C)C(=O)O[C@@H]1C[C@@]2(C)O[C@](O)(C=C2)\C(CO)=C/[C@H]2OC(=O)C(=C)[C@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O7/c1-5-11(2)17(22)26-15-9-19(4)6-7-20(24,27-19)13(10-21)8-14-16(15)12(3)18(23)25-14/h5-8,14-16,21,24H,3,9-10H2,1-2,4H3/b11-5+,13-8-/t14-,15-,16+,19?,20?/m1/s1

> <INCHI_KEY>
ZXQIVEHVNKQIIU-SJVMCZOVSA-N

> <FORMULA>
C20H24O7

> <MOLECULAR_WEIGHT>
376.4004

> <EXACT_MASS>
376.152203122

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.47490242080165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2Z,4R,8R,9R,11R)-1-hydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0⁴,⁸]tetradeca-2,12-dien-9-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
2.033897172000001

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.01835110199909

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.203269423441555

> <JCHEM_PKA_STRONGEST_BASIC>
-2.804544282003584

> <JCHEM_POLAR_SURFACE_AREA>
102.29

> <JCHEM_REFRACTIVITY>
98.2684

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2Z,4R,8R,9R,11R)-1-hydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0⁴,⁸]tetradeca-2,12-dien-9-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB005674

> <GENERIC_NAME>
1,2-Anhydrido-4,5-dihydroniveusin A

$$$$