Mrv0541 05061308462D
51 55 0 0 0 0 999 V2000
11.8344 -0.9480 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
9.7762 -0.7754 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
-0.3906 -1.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0172 -0.8352 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
7.1602 -1.0634 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
-0.1103 -0.6299 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
-0.6421 0.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3618 0.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4503 0.9219 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
0.9821 0.2912 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
-1.2027 -1.5511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5108 -1.4865 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
-1.4542 -0.1444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8936 1.4074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7306 1.6978 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
6.7859 0.8867 0.0000 O 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
0.7018 -0.4847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7063 -0.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11 10 1 0 0 0 0
13 12 2 0 0 0 0
18 1 1 0 0 0 0
19 10 2 0 0 0 0
20 14 1 0 0 0 0
20 19 1 0 0 0 0
21 15 1 0 0 0 0
22 14 2 0 0 0 0
23 17 1 0 0 0 0
24 11 1 0 0 0 0
25 12 1 0 0 0 0
26 16 1 0 0 0 0
27 23 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 21 1 0 0 0 0
31 22 1 0 0 0 0
32 29 1 0 0 0 0
33 2 1 0 0 0 0
33 3 1 0 0 0 0
33 13 1 0 0 0 0
34 4 1 0 0 0 0
34 5 1 0 0 0 0
34 19 1 0 0 0 0
34 31 1 0 0 0 0
35 6 1 0 0 0 0
35 15 1 0 0 0 0
35 24 1 0 0 0 0
36 7 1 0 0 0 0
36 16 1 0 0 0 0
36 30 1 0 0 0 0
36 35 1 0 0 0 0
37 8 1 0 0 0 0
37 20 1 0 0 0 0
37 24 1 0 0 0 0
37 26 1 0 0 0 0
38 9 1 0 0 0 0
38 25 1 0 0 0 0
38 30 1 0 0 0 0
39 17 1 0 0 0 0
40 18 2 0 0 0 0
41 21 1 0 0 0 0
42 25 2 0 0 0 0
43 26 2 0 0 0 0
44 27 1 0 0 0 0
45 28 1 0 0 0 0
46 29 1 0 0 0 0
47 31 2 0 0 0 0
48 38 1 0 0 0 0
49 22 1 0 0 0 0
49 32 1 0 0 0 0
50 23 1 0 0 0 0
50 32 1 0 0 0 0
51 18 1 0 0 0 0
51 33 1 0 0 0 0
M END
> <DATABASE_ID>
FDB014678
> <DATABASE_NAME>
foodb
> <SMILES>
CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(OC5OC(CO)C(O)C(O)C5O)C(=O)C4(C)C)C3(C)C(=O)CC12C
> <INCHI_IDENTIFIER>
InChI=1S/C38H54O13/c1-18(40)51-33(2,3)13-12-25(42)38(9,48)30-21(41)15-35(6)24-11-10-19-20(37(24,8)26(43)16-36(30,35)7)14-22(31(47)34(19,4)5)49-32-29(46)28(45)27(44)23(17-39)50-32/h10,12-14,20-21,23-24,27-30,32,39,41,44-46,48H,11,15-17H2,1-9H3/b13-12+
> <INCHI_KEY>
QKEJRKXVLGOJMB-OUKQBFOZSA-N
> <FORMULA>
C38H54O13
> <MOLECULAR_WEIGHT>
718.8276
> <EXACT_MASS>
718.356441814
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_AVERAGE_POLARIZABILITY>
76.54239287155482
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3E)-6-hydroxy-6-(13-hydroxy-1,6,6,11,15-pentamethyl-5,17-dioxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,7-dien-14-yl)-2-methyl-5-oxohept-3-en-2-yl acetate
> <ALOGPS_LOGP>
2.28
> <JCHEM_LOGP>
1.1821819683333317
> <ALOGPS_LOGS>
-4.19
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.82184007132371
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.127820176701315
> <JCHEM_PKA_STRONGEST_BASIC>
-2.883865699538827
> <JCHEM_POLAR_SURFACE_AREA>
217.34999999999994
> <JCHEM_REFRACTIVITY>
185.0251
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.61e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3E)-6-hydroxy-6-(13-hydroxy-1,6,6,11,15-pentamethyl-5,17-dioxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,7-dien-14-yl)-2-methyl-5-oxohept-3-en-2-yl acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB014678
> <GENERIC_NAME>
Elaterinide
$$$$