Mrv0541 04191212102D
31 33 0 0 1 0 999 V2000
-1.0890 1.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0890 -0.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4101 -0.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8950 0.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8035 0.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0890 -1.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8035 0.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8035 -1.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8035 -2.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0890 -2.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5179 -2.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0890 -3.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3745 -2.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5179 -3.6735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8035 -4.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2324 -4.0860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3044 2.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4101 1.9440 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1246 2.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8390 1.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9825 2.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2680 1.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5535 2.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4101 1.1190 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1246 1.5315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3745 0.0390 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3745 -0.7860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3745 0.8640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3745 1.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2680 1.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9825 1.5315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26 28 1 0 0 0 0
28 24 1 0 0 0 0
28 1 1 0 0 0 0
26 2 1 0 0 0 0
26 3 1 0 0 0 0
24 4 1 0 0 0 0
1 5 1 0 0 0 0
2 6 2 0 0 0 0
2 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
14 16 1 6 0 0 0
3 4 1 0 0 0 0
5 7 1 0 0 0 0
14 15 1 0 0 0 0
24 18 1 0 0 0 0
18 17 1 6 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 23 1 0 0 0 0
23 30 1 0 0 0 0
30 21 1 0 0 0 0
30 22 1 0 0 0 0
24 25 1 6 0 0 0
26 27 1 6 0 0 0
28 29 1 1 0 0 0
30 31 1 0 0 0 0
M END
> <DATABASE_ID>
FDB021782
> <DATABASE_NAME>
foodb
> <SMILES>
C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
> <INCHI_IDENTIFIER>
InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1
> <INCHI_KEY>
JWUBBDSIWDLEOM-DTOXIADCSA-N
> <FORMULA>
C27H44O2
> <MOLECULAR_WEIGHT>
400.6371
> <EXACT_MASS>
400.334130652
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
50.319516931050124
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,3Z)-3-{2-[(1R,3aS,4E,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol
> <ALOGPS_LOGP>
6.71
> <JCHEM_LOGP>
5.654346069666669
> <ALOGPS_LOGS>
-5.26
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
18.53076846661296
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.384341369959035
> <JCHEM_PKA_STRONGEST_BASIC>
-0.9842558878714639
> <JCHEM_POLAR_SURFACE_AREA>
40.46
> <JCHEM_REFRACTIVITY>
125.06059999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.20e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
25-hydroxyvitamin D3
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB021782
> <GENERIC_NAME>
25-Hydroxycholecalciferol
$$$$