Mrv0541 05061311092D
24 25 0 0 0 0 999 V2000
2.6737 2.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8125 1.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2481 2.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5943 -0.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4034 0.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8731 0.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5643 0.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0340 -0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9592 1.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1212 -0.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2448 1.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3882 1.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6737 1.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2822 1.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0606 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7784 0.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1027 1.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5909 -1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5303 1.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3087 -0.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8171 1.4570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1027 2.6945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0606 -1.9895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4034 -1.5007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0 0 0 0
8 7 1 0 0 0 0
10 5 1 0 0 0 0
11 9 1 0 0 0 0
13 1 1 0 0 0 0
13 9 1 0 0 0 0
13 12 1 0 0 0 0
14 2 1 0 0 0 0
14 7 1 0 0 0 0
15 6 2 0 0 0 0
16 8 1 0 0 0 0
16 15 1 0 0 0 0
17 12 1 0 0 0 0
19 3 1 0 0 0 0
19 11 1 0 0 0 0
19 14 1 0 0 0 0
19 15 1 0 0 0 0
20 4 1 0 0 0 0
20 10 1 0 0 0 0
20 16 1 0 0 0 0
20 18 1 0 0 0 0
21 17 2 0 0 0 0
22 17 1 0 0 0 0
23 18 2 0 0 0 0
24 18 1 0 0 0 0
M END
> <DATABASE_ID>
FDB019037
> <DATABASE_NAME>
foodb
> <SMILES>
CC(CCC1(C)C(C)CCC2C1=CCCC2(C)C(O)=O)CC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4/c1-13(12-17(21)22)9-11-19(3)14(2)7-8-16-15(19)6-5-10-20(16,4)18(23)24/h6,13-14,16H,5,7-12H2,1-4H3,(H,21,22)(H,23,24)
> <INCHI_KEY>
RGUIVLSKJWVPDX-UHFFFAOYSA-N
> <FORMULA>
C20H32O4
> <MOLECULAR_WEIGHT>
336.4657
> <EXACT_MASS>
336.230059512
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
37.923366679780834
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5-(4-carboxy-3-methylbutyl)-1,5,6-trimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid
> <ALOGPS_LOGP>
3.99
> <JCHEM_LOGP>
4.659178248
> <ALOGPS_LOGS>
-4.32
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
5.149153394444413
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.530471744739082
> <JCHEM_POLAR_SURFACE_AREA>
74.6
> <JCHEM_REFRACTIVITY>
93.88419999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.61e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-(4-carboxy-3-methylbutyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB019037
> <GENERIC_NAME>
ent-1(10)-Halimene-15,19-dioic acid
$$$$