HMDB03955.mol
Mrv0541 02231219502D
25 28 0 0 0 0 999 V2000
-2.0637 -0.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0637 -1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3492 -1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6348 -1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6348 -0.5198 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3492 -0.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0797 -1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7942 -1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7942 -0.5198 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0797 -0.1073 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5086 -0.1073 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5086 0.7177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7942 1.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0797 0.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2933 -0.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7782 0.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2933 0.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7782 -1.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5482 1.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6164 0.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7942 0.3052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5949 1.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0797 -0.9323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5086 -0.9323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1842 0.5894 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 2 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 1 1 0 0 0 0
4 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 10 1 0 0 0 0
11 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 12 1 0 0 0 0
2 18 2 0 0 0 0
17 19 2 0 0 0 0
5 20 1 1 0 0 0
9 21 1 1 0 0 0
12 22 1 1 0 0 0
10 23 1 6 0 0 0
11 24 1 6 0 0 0
20 25 1 0 0 0 0
M END
> <DATABASE_ID>
FDB030282
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12CO
> <INCHI_IDENTIFIER>
InChI=1S/C19H26O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-16,20H,2-9,11H2,1H3/t14-,15-,16-,18-,19+/m0/s1
> <INCHI_KEY>
XGUHPTGEXRHMQQ-BGJMDTOESA-N
> <FORMULA>
C19H26O3
> <MOLECULAR_WEIGHT>
302.4079
> <EXACT_MASS>
302.188194698
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
33.95371598701328
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1S,2S,10R,11S,15S)-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,14-dione
> <ALOGPS_LOGP>
2.10
> <JCHEM_LOGP>
2.6481798466666664
> <ALOGPS_LOGS>
-3.62
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
19.18419939480066
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.709452416108206
> <JCHEM_PKA_STRONGEST_BASIC>
-0.9685930407626059
> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005
> <JCHEM_REFRACTIVITY>
85.38219999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.19e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
19-haed
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB030282
> <GENERIC_NAME>
19-hydroxyandrostenedione
$$$$