Mrv0541 02241219142D
36 40 0 0 0 0 999 V2000
5.5098 0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7954 -0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7954 -1.0902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5098 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2243 -1.0902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2243 -0.2652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9388 0.1473 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9388 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6532 -1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6532 -0.2652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6532 1.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9388 0.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3677 0.1473 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3677 0.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0821 1.3849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0821 -0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7966 0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7966 0.9724 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7966 2.6224 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0821 2.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5111 1.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5111 2.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0809 -1.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5098 -2.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7953 -1.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2243 -1.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2243 0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9388 -0.6777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6532 0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3677 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0821 0.5599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7966 1.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7966 3.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5111 3.8599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0821 3.8599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0821 3.0349 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 21 1 0 0 0 0
15 18 1 0 0 0 0
20 15 1 0 0 0 0
19 20 1 0 0 0 0
21 22 1 0 0 0 0
19 22 1 0 0 0 0
3 23 1 1 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 26 1 6 0 0 0
6 27 1 1 0 0 0
7 28 1 6 0 0 0
10 29 1 1 0 0 0
13 30 1 6 0 0 0
15 31 1 1 0 0 0
18 32 1 1 0 0 0
19 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 2 0 0 0 0
19 36 1 1 0 0 0
M END
> <DATABASE_ID>
FDB013179
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@]12C[C@@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C30H48O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,26+,27+,28-,29+,30+/m0/s1
> <INCHI_KEY>
JZFSMVXQUWRSIW-FWXFQHTDSA-N
> <FORMULA>
C30H48O3
> <MOLECULAR_WEIGHT>
456.7003
> <EXACT_MASS>
456.360345402
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
54.65557121969673
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid
> <ALOGPS_LOGP>
7.19
> <JCHEM_LOGP>
6.594833433333333
> <ALOGPS_LOGS>
-5.92
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
19.489433291560097
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.615417665120949
> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351234172961267
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
133.62449999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.50e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB013179
> <GENERIC_NAME>
3-Epikatonic acid
$$$$