Mrv1533004171501072D
29 32 0 0 0 0 999 V2000
2.8728 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5619 -3.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7447 -3.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2383 -3.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4211 -3.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1102 -2.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7071 -2.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6165 -2.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0853 -4.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0683 -2.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8390 -1.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5218 -1.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1731 -1.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9853 -1.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2655 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0777 -0.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6095 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4216 -1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9534 -1.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7655 -1.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6731 -2.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8610 -2.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3292 -2.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0489 -2.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5171 -2.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2368 -3.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4247 -3.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8928 -2.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5330 -3.2587 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
5 6 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
5 9 1 0 0 0 0
2 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
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
17 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
14 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
10 28 1 0 0 0 0
13 28 1 0 0 0 0
28 29 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0304095
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(CCC(C)=C(C)C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C
> <INCHI_IDENTIFIER>
InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,20,22-26,29H,7-8,10-17H2,1-6H3
> <INCHI_KEY>
YTFTXKBJICNYCV-UHFFFAOYSA-N
> <FORMULA>
C28H46O
> <MOLECULAR_WEIGHT>
398.675
> <EXACT_MASS>
398.354866101
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
75
> <JCHEM_AVERAGE_POLARIZABILITY>
51.1003330396915
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
14-(5,6-dimethylhept-5-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol
> <ALOGPS_LOGP>
6.21
> <JCHEM_LOGP>
6.950670820999999
> <ALOGPS_LOGS>
-6.06
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382
> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972437702926293
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
125.74849999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.48e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
14-(5,6-dimethylhept-5-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol
> <JCHEM_VEBER_RULE>
1
$$$$