Mrv0541 02241212502D
34 38 0 0 1 0 999 V2000
0.9474 -0.8190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6626 -1.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3839 -0.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4378 0.0030 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7306 0.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1397 1.2720 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4070 1.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6487 1.3253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6694 0.4460 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9474 0.0060 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9376 0.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2329 0.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4815 0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4815 -0.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2329 -1.2315 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1544 -1.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6203 -1.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4448 -1.9888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7365 0.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5539 0.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3255 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6694 -0.3790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9474 -1.6440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6419 -4.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4669 -4.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8794 -3.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4669 -2.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6419 -2.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2294 -3.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7044 -3.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5956 -3.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0081 -4.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0081 -2.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1831 -2.6596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 6 0 0 0
6 5 1 6 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
9 8 1 0 0 0 0
4 9 1 0 0 0 0
9 10 1 0 0 0 0
1 10 1 0 0 0 0
10 11 1 6 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
1 15 1 0 0 0 0
15 16 1 1 0 0 0
15 17 1 6 0 0 0
17 34 1 0 0 0 0
17 18 2 0 0 0 0
6 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
4 21 1 0 0 0 0
9 22 1 1 0 0 0
1 23 1 1 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
24 29 1 0 0 0 0
26 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
29 34 1 0 0 0 0
M END
> <DATABASE_ID>
FDB005669
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)CC[C@]1([H])[C@@](C)(CCC[C@@]21C)C(=O)OC1(CCC(C)=CC1)C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C30H46O2/c1-20(2)30(16-10-21(3)11-17-30)32-26(31)28(6)14-7-13-27(5)24(28)12-15-29-18-22(4)23(19-29)8-9-25(27)29/h10,20,23-25H,4,7-9,11-19H2,1-3,5-6H3/t23-,24+,25+,27-,28-,29-,30?/m1/s1
> <INCHI_KEY>
CMRBNBQSOJNLFB-AHPUQKNMSA-N
> <FORMULA>
C30H46O2
> <MOLECULAR_WEIGHT>
438.685
> <EXACT_MASS>
438.349780716
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
53.225167952813194
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-methyl-1-(propan-2-yl)cyclohex-3-en-1-yl (1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate
> <ALOGPS_LOGP>
6.58
> <JCHEM_LOGP>
7.802506856666667
> <ALOGPS_LOGS>
-6.84
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.129629331785493
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
132.17929999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.40e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-isopropyl-4-methylcyclohex-3-en-1-yl (1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB005669
> <GENERIC_NAME>
Kaurenoic acid thujanol ester
$$$$