Mrv1652310281916232D
33 36 0 0 0 0 999 V2000
9999.976210001.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9997.8391 9999.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9999.9783 9997.9037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9995.6978 9997.9037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9998.5515 9998.7390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9999.2638 9999.9734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9999.9762 9998.7390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9997.1253 9999.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9996.4108 9999.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9996.4108 9998.3202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9997.1253 9997.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9997.8398 9998.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9997.8398 9999.1453 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9999.264210000.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9998.549710000.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9998.5497 9999.5655 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9999.2642 9999.1531 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9998.5515 9997.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9999.2660 9998.3202 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9999.978710000.3905 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9999.9787 9999.5656 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10000.7633 9999.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.2482 9999.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10000.763310000.6455 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10000.763310001.4705 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10001.479010001.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10002.192610001.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10002.908310001.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10003.624010001.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10004.337610001.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10003.624010000.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10000.049710001.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.479010001.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
18 19 1 0 0 0 0
19 3 1 1 0 0 0
10 4 1 1 0 0 0
13 2 1 1 0 0 0
12 18 2 0 0 0 0
16 5 1 6 0 0 0
16 13 1 0 0 0 0
19 17 1 0 0 0 0
17 6 1 1 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
24 25 1 0 0 0 0
24 33 1 6 0 0 0
25 26 1 0 0 0 0
25 32 1 6 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
24 20 1 0 0 0 0
24 23 1 0 0 0 0
17 21 1 0 0 0 0
21 7 1 6 0 0 0
14 20 1 0 0 0 0
20 1 1 1 0 0 0
M END
> <DATABASE_ID>
FDB023832
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24+,25+,26+,27-/m1/s1
> <INCHI_KEY>
OYXZMSRRJOYLLO-KGZHIOMZSA-N
> <FORMULA>
C27H46O2
> <MOLECULAR_WEIGHT>
402.6529
> <EXACT_MASS>
402.349780716
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
75
> <JCHEM_AVERAGE_POLARIZABILITY>
51.11503121648968
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2R,5S,9R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,9-diol
> <ALOGPS_LOGP>
5.61
> <JCHEM_LOGP>
5.960031693666668
> <ALOGPS_LOGS>
-5.93
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
19.197128213956123
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.204233421519334
> <JCHEM_PKA_STRONGEST_BASIC>
-0.8269276784512555
> <JCHEM_POLAR_SURFACE_AREA>
40.46
> <JCHEM_REFRACTIVITY>
122.05499999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.76e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,9R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,9-diol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023832
> <GENERIC_NAME>
7b-Hydroxycholesterol
$$$$