Mrv0541 05061309532D
35 38 0 0 0 0 999 V2000
-0.5528 -0.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3282 -0.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7119 3.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7094 2.7131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6232 0.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1073 0.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9451 2.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1873 -0.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6810 0.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0046 -0.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8399 2.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6520 2.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2475 0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4354 0.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5867 1.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9990 0.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8637 0.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5109 -0.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5596 1.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3574 0.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8111 0.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1838 2.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5278 1.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0962 2.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0914 1.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2000 -1.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9960 2.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9035 1.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4672 0.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7475 1.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3429 -0.1741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3399 1.8134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1230 3.0489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3828 -1.6364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7064 -2.1749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9 8 1 0 0 0 0
10 8 1 0 0 0 0
12 11 1 0 0 0 0
14 13 1 0 0 0 0
17 1 1 0 0 0 0
17 9 1 0 0 0 0
18 2 1 0 0 0 0
18 10 2 0 0 0 0
19 11 1 0 0 0 0
20 15 1 0 0 0 0
20 17 1 0 0 0 0
21 16 1 0 0 0 0
22 12 1 0 0 0 0
23 13 1 0 0 0 0
24 15 1 0 0 0 0
25 19 2 0 0 0 0
25 21 1 0 0 0 0
26 18 1 0 0 0 0
27 3 1 0 0 0 0
27 4 1 0 0 0 0
27 22 1 0 0 0 0
27 23 1 0 0 0 0
28 5 1 0 0 0 0
28 14 1 0 0 0 0
28 22 1 0 0 0 0
28 25 1 0 0 0 0
29 6 1 0 0 0 0
29 16 1 0 0 0 0
29 20 1 0 0 0 0
30 7 1 0 0 0 0
30 19 1 0 0 0 0
30 24 1 0 0 0 0
30 29 1 0 0 0 0
31 21 2 0 0 0 0
32 23 2 0 0 0 0
33 24 1 0 0 0 0
34 26 2 0 0 0 0
35 26 1 0 0 0 0
M END
> <DATABASE_ID>
FDB016720
> <DATABASE_NAME>
foodb
> <SMILES>
CC(CC\C=C(\C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3
> <INCHI_IDENTIFIER>
InChI=1S/C30H44O5/c1-17(9-8-10-18(2)26(34)35)20-15-24(33)30(7)19-11-12-22-27(3,4)23(32)13-14-28(22,5)25(19)21(31)16-29(20,30)6/h10,17,20,22,24,33H,8-9,11-16H2,1-7H3,(H,34,35)/b18-10-
> <INCHI_KEY>
XRBLVCACUHPHDE-ZDLGFXPLSA-N
> <FORMULA>
C30H44O5
> <MOLECULAR_WEIGHT>
484.6674
> <EXACT_MASS>
484.318874518
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
55.44394822200886
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2Z)-6-{12-hydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enoic acid
> <ALOGPS_LOGP>
5.39
> <JCHEM_LOGP>
5.5637983973333345
> <ALOGPS_LOGS>
-5.23
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
19.59548023706034
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.656695686068753
> <JCHEM_PKA_STRONGEST_BASIC>
-0.43903751621826126
> <JCHEM_POLAR_SURFACE_AREA>
91.67
> <JCHEM_REFRACTIVITY>
137.6483
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.88e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-6-{12-hydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB016720
> <GENERIC_NAME>
Ganolucidic acid E
$$$$