Mrv1652307301920072D
33 36 0 0 1 0 999 V2000
2.3858 0.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1230 3.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7787 -2.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7762 -2.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6900 0.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1741 0.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0119 -1.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0076 1.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5139 1.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3185 2.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9067 -1.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7188 -2.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4801 -1.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8779 0.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3142 -0.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5021 -0.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1629 -1.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0658 0.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2030 0.3804 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8121 3.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7094 -0.2709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1582 -0.5346 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6264 -1.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2506 -1.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5945 -0.9702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9949 3.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0627 -1.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9703 -0.6798 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5339 -0.2441 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8142 -1.0201 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4067 -1.1154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6840 2.3344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4885 3.7499 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
16 15 1 0 0 0 0
17 13 1 0 0 0 0
18 14 1 0 0 0 0
19 1 1 1 0 0 0
19 9 1 0 0 0 0
20 2 1 0 0 0 0
20 10 2 0 0 0 0
21 13 1 1 0 0 0
19 21 1 0 0 0 0
22 14 1 6 0 0 0
23 11 2 0 0 0 0
22 23 1 0 0 0 0
24 12 1 0 0 0 0
25 15 1 0 0 0 0
26 20 1 0 0 0 0
27 3 1 0 0 0 0
27 4 1 0 0 0 0
24 27 1 0 0 0 0
25 27 1 0 0 0 0
28 5 1 6 0 0 0
28 16 1 0 0 0 0
22 28 1 0 0 0 0
28 24 1 0 0 0 0
29 6 1 1 0 0 0
29 18 1 0 0 0 0
21 29 1 0 0 0 0
30 7 1 6 0 0 0
30 17 1 0 0 0 0
30 23 1 0 0 0 0
29 30 1 0 0 0 0
25 31 1 0 0 0 0
32 26 2 0 0 0 0
33 26 1 0 0 0 0
M END
> <DATABASE_ID>
FDB020832
> <DATABASE_NAME>
foodb
> <SMILES>
C[C@@H](CC\C=C(\C)C(O)=O)[C@@H]1CC[C@]2(C)C3=CCC4C(C)(C)C(O)CC[C@]4(C)[C@H]3CC[C@@]12C
> <INCHI_IDENTIFIER>
InChI=1S/C30H48O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10-11,19,21-22,24-25,31H,8-9,12-18H2,1-7H3,(H,32,33)/b20-10-/t19-,21-,22-,24?,25?,28+,29-,30+/m0/s1
> <INCHI_KEY>
UILQHUKSFUOOLH-NMXODKGTSA-N
> <FORMULA>
C30H48O3
> <MOLECULAR_WEIGHT>
456.711
> <EXACT_MASS>
456.360345406
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
81
> <JCHEM_AVERAGE_POLARIZABILITY>
55.99173888465799
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2Z,6S)-6-[(1R,2R,11S,14S,15S)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]-2-methylhept-2-enoic acid
> <JCHEM_LOGP>
6.942022944666666
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
19.554178983383924
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.81229343506007
> <JCHEM_PKA_STRONGEST_BASIC>
-0.8068031566409161
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
136.52849999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2Z,6S)-6-[(1R,2R,11S,14S,15S)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]-2-methylhept-2-enoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB020832
> <GENERIC_NAME>
Masticadienolic acid
$$$$