Mrv0541 05061308012D          

 37 40  0  0  0  0            999 V2000
   10.7063   -0.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    0.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8641   -2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6284   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4662    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0886   -0.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7609    0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0718    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1602   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9436    1.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9309   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8890    0.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4373    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7942    0.4364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9362   -1.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6327    1.7959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306    0.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7762   -0.7754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7859    0.8867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 12 11  2  0  0  0  0
 16  9  2  0  0  0  0
 17 13  1  0  0  0  0
 17 16  1  0  0  0  0
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 19 14  1  0  0  0  0
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 21 11  1  0  0  0  0
 22 15  1  0  0  0  0
 23 19  1  0  0  0  0
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 25  1  1  0  0  0  0
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 26  3  1  0  0  0  0
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 26 24  1  0  0  0  0
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 28 27  1  0  0  0  0
 29  7  1  0  0  0  0
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 29 22  1  0  0  0  0
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 30 23  1  0  0  0  0
 31 18  1  0  0  0  0
 32 19  1  0  0  0  0
 33 21  2  0  0  0  0
 34 22  2  0  0  0  0
 35 24  2  0  0  0  0
 36 25  1  0  0  0  0
 37 30  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB021135

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)(O)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17-20,23,31-32,36-37H,10,13-15H2,1-8H3/b12-11+

> <INCHI_KEY>
SRPHMISUTWFFKJ-VAWYXSNFSA-N

> <FORMULA>
C30H44O7

> <MOLECULAR_WEIGHT>
516.6662

> <EXACT_MASS>
516.308703762

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
57.63861690208722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-[(4E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-4,13-dihydroxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,17-dione

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
2.6919595889999988

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.479513393282375

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.799964237430462

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8062198825595894

> <JCHEM_POLAR_SURFACE_AREA>
132.13

> <JCHEM_REFRACTIVITY>
141.89180000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-[(4E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-4,13-dihydroxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,17-dione

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021135

> <GENERIC_NAME>
Cucurbitacide E

$$$$