Mrv0541 01101309162D
37 41 0 0 0 0 999 V2000
-4.2134 -1.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9279 -1.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9279 -2.5045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2134 -2.9170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4989 -2.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4989 -1.6795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7845 -1.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7845 -2.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0700 -2.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0700 -1.6795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0700 -0.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7845 -0.4419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3555 -1.2669 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3555 -0.4419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6411 -0.0294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6411 -1.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0734 -1.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0734 -0.4419 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0734 1.2081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6411 0.7956 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7879 0.7956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6423 -2.9170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2134 -3.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9279 -4.1545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9279 -3.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4989 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0700 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3555 -2.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7879 -0.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3555 1.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0734 2.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4990 -0.0294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4989 -4.1545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3568 -2.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0712 -2.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3568 -1.6795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7879 -0.0294 0.0000 C 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 0 0 0 0
1 6 1 0 0 0 0
7 6 1 0 0 0 0
6 5 1 0 0 0 0
5 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 13 1 0 0 0 0
7 10 1 0 0 0 0
12 7 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
15 14 1 0 0 0 0
14 13 1 0 0 0 0
13 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 37 1 0 0 0 0
15 18 1 0 0 0 0
15 20 1 6 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
3 22 1 6 0 0 0
4 23 1 1 0 0 0
23 24 1 0 0 0 0
4 25 1 6 0 0 0
6 26 1 1 0 0 0
10 27 1 1 0 0 0
13 28 1 6 0 0 0
18 29 1 1 0 0 0
20 30 1 1 0 0 0
19 31 1 6 0 0 0
12 32 2 0 0 0 0
23 33 2 0 0 0 0
22 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 2 0 0 0 0
21 37 1 0 0 0 0
M END
> <DATABASE_ID>
FDB015602
> <DATABASE_NAME>
foodb
> <SMILES>
C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)CC[C@@H](OC(C)=O)[C@@](C)(C5CC[C@@]34C)C(O)=O)[C@@H]2[C@H]1C
> <INCHI_IDENTIFIER>
InChI=1S/C32H48O5/c1-18-9-12-28(4)15-16-30(6)21(25(28)19(18)2)17-22(34)26-29(5)13-11-24(37-20(3)33)32(8,27(35)36)23(29)10-14-31(26,30)7/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)/t18-,19+,23?,24-,25+,26?,28-,29+,30-,31-,32-/m1/s1
> <INCHI_KEY>
HMMGKOVEOFBCAU-MFIYSICPSA-N
> <FORMULA>
C32H48O5
> <MOLECULAR_WEIGHT>
512.7205
> <EXACT_MASS>
512.350174646
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
59.03641711059374
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R,4R,6aR,6bS,8aR,11R,12S,12aR,14bS)-3-(acetyloxy)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid
> <ALOGPS_LOGP>
5.90
> <JCHEM_LOGP>
6.459425422999997
> <ALOGPS_LOGS>
-6.06
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.319016198507818
> <JCHEM_PKA_STRONGEST_BASIC>
-5.112343197938021
> <JCHEM_POLAR_SURFACE_AREA>
80.67
> <JCHEM_REFRACTIVITY>
143.49349999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.50e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R,6aR,6bS,8aR,11R,12S,12aR,14bS)-3-(acetyloxy)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB015602
> <GENERIC_NAME>
3alpha-Acetoxy-11-keto-beta-boswellic acid
$$$$