Mrv0541 02241218002D
31 35 0 0 0 0 999 V2000
2.4889 -0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7859 -0.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1106 -0.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 -1.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1832 -1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4873 -1.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1728 -1.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3458 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3513 -0.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2813 0.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4392 0.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2216 0.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9073 1.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9218 0.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9274 1.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3796 2.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6961 2.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6288 1.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3263 1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3015 0.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6193 0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3166 -0.2472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2822 0.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1160 -0.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8340 -0.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5575 -0.6178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5603 -1.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3263 -1.7585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3968 -2.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8628 -1.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4456 -2.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 21 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 12 1 0 0 0 0
5 6 1 0 0 0 0
5 24 1 0 0 0 0
5 30 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 24 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
12 14 1 0 0 0 0
14 15 1 0 0 0 0
14 21 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 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
20 21 1 0 0 0 0
21 22 1 0 0 0 0
23 24 1 0 0 0 0
24 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
27 30 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0303480
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1CCC2(C)CCC3(C)C4=CCC5C(C)(C)C(O)CCC5(C)C4CCC3(C)C2C1C
> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)22-9-10-23-26(3,4)24(31)13-15-28(23,6)21(22)12-16-30(29,8)25(27)20(19)2/h9,19-21,23-25,31H,10-18H2,1-8H3
> <INCHI_KEY>
TZVDWGXUGGUMCE-UHFFFAOYSA-N
> <FORMULA>
C30H50O
> <MOLECULAR_WEIGHT>
426.7174
> <EXACT_MASS>
426.386166222
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
54.040913044203265
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4,4,6b,8a,11,12,12b,14b-octamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-ol
> <ALOGPS_LOGP>
6.86
> <JCHEM_LOGP>
7.3901128106666665
> <ALOGPS_LOGS>
-7.01
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.554178983383924
> <JCHEM_PKA_STRONGEST_BASIC>
-0.8068021126678707
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
131.98079999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.14e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4,4,6b,8a,11,12,12b,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-ol
> <JCHEM_VEBER_RULE>
1
$$$$