Mrv1533007131514092D
38 42 0 0 1 0 999 V2000
8.0438 3.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9157 4.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0311 2.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2685 3.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0037 0.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6083 2.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7705 0.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9030 3.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3966 2.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0636 0.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8758 0.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3024 1.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5318 2.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6195 0.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2803 2.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7167 2.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9045 2.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0924 2.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9938 0.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2266 3.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7202 3.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5794 2.8554 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0730 2.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5318 1.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1561 1.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8121 1.5048 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2803 0.8741 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2485 2.2309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9682 1.4549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8121 1.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6242 1.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9918 -0.3651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6242 1.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0857 3.5067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8833 2.0486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4364 2.0856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0924 0.7289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9 8 1 0 0 0 0
11 10 1 0 0 0 0
14 12 1 0 0 0 0
15 13 1 0 0 0 0
17 16 1 0 0 0 0
20 1 1 0 0 0 0
20 2 1 0 0 0 0
21 3 2 0 0 0 0
21 8 1 0 0 0 0
21 20 1 0 0 0 0
22 4 1 6 0 0 0
22 9 1 0 0 0 0
23 12 1 0 0 0 0
23 22 1 0 0 0 0
24 10 1 0 0 0 0
25 11 1 0 0 0 0
26 13 1 0 0 0 0
27 5 1 1 0 0 0
27 19 1 6 0 0 0
27 24 1 0 0 0 0
27 26 1 0 0 0 0
28 6 1 1 0 0 0
28 16 1 0 0 0 0
28 23 1 0 0 0 0
29 7 1 6 0 0 0
29 14 1 0 0 0 0
29 25 1 0 0 0 0
29 28 1 0 0 0 0
30 15 1 0 0 0 0
30 18 1 0 0 0 0
30 24 1 0 0 0 0
31 17 1 0 0 0 0
31 18 1 0 0 0 0
31 25 1 0 0 0 0
31 30 1 0 0 0 0
32 19 1 0 0 0 0
26 33 1 1 0 0 0
22 34 1 1 0 0 0
35 23 1 0 0 0 0
36 24 1 0 0 0 0
37 25 1 0 0 0 0
26 38 1 6 0 0 0
M END
> <DATABASE_ID>
FDB030534
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](C)(CCC(=C)C(C)C)C1([H])CC[C@@]2(C)C3([H])CCC4([H])C5(CC35CC[C@]12C)CC[C@]([H])(O)[C@@]4(C)CO
> <INCHI_IDENTIFIER>
InChI=1S/C31H52O2/c1-20(2)21(3)8-9-22(4)23-12-14-29(7)25-11-10-24-27(5,19-32)26(33)13-15-30(24)18-31(25,30)17-16-28(23,29)6/h20,22-26,32-33H,3,8-19H2,1-2,4-7H3/t22-,23?,24?,25?,26+,27+,28-,29+,30?,31?/m1/s1
> <INCHI_KEY>
FQXKPPBUTHZNET-PJGVALEYSA-N
> <FORMULA>
C31H52O2
> <MOLECULAR_WEIGHT>
456.755
> <EXACT_MASS>
456.396730914
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
85
> <JCHEM_AVERAGE_POLARIZABILITY>
57.61309412482507
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(6S,7R,12S,16R)-7-(hydroxymethyl)-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol
> <ALOGPS_LOGP>
5.91
> <JCHEM_LOGP>
6.611843989333335
> <ALOGPS_LOGS>
-6.26
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.270307111403913
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.485913527899697
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7854546901890274
> <JCHEM_POLAR_SURFACE_AREA>
40.46
> <JCHEM_REFRACTIVITY>
137.28399999999993
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.49e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(6S,7R,12S,16R)-7-(hydroxymethyl)-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB030534
> <GENERIC_NAME>
4α-hydroxymethyl,4β,14α-dimethyl-9β,19-cyclo-5α-ergost-24(241)-en-3β-ol
$$$$